佐藤 啓文

Last Update: 2019/11/17 09:10:36

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Name(Kanji/Kana/Abecedarium Latinum)
佐藤 啓文/サトウ ヒロフミ/Sato, Hirofumi
Primary Affiliation(Org1/Job title)
Graduate Schools Engineering/Professor
Faculty
Org1 Job title
工学部
Concurrent Affiliation
Org1 Job title
Center for the Promotion of Interdisciplinary Education and Research (C-PiER)
Contact Address
Type Address(Japanese) Address(English)
Office 〒615-8510 京都市西京区京都大学桂 Nishikyo-ku, kyoto, 610-8510, Japan
E-mail Address
E-mail address
hirofumi @ moleng.kyoto-u.ac.jp
Academic Organizations You are Affiliated to in Japan
Organization name(Japanese) Organization name(English)
日本化学会 The Chemical Society of Japan
分子科学会 The Japan Society for Molecular Science
溶液化学研究会 The Japan Association of Solution Chemistry
理論化学研究会 The Japanese Association of Theoretical Chemists
イオン液体研究会 Ionic Liquid Research Association, Japan
Academic Degree
Field(Japanese) Field(English) University(Japanese) University(English) Method
博士(理学) DSc 京都大学 Kyoto University
Graduate School
University(Japanese) University(English) Faculty(Japanese) Faculty(English) Major(Japanese) Major(English) Degree
京都大学 Kyoto University 大学院理学研究科博士後期課程化学専攻 Graduate School of Science Department of Chemistry 修了
京都大学 Kyoto University 大学院理学研究科修士課程化学専攻 Graduate School of Science Department of Chemistry 修了
High School
Highschool Kana
市川学園(市川高校) いちかわがくえん
Work Experience
Period Organization(Japanese) Organization(English) Job title(Japanese) Job title(English)
1996/08/01-2002/04/30 岡崎国立共同研究機構 分子科学研究所 Okazaki National Institutes, Institute for Molecular Science 助手 Research Associate (Assistant Professor)
2002/05/01-2004/04/30 京都大学 工学研究科 Kyoto University 講師 Lecturer
2004/05/01-2010/06/30 京都大学 工学研究科 Kyoto University 准教授 Associate Professor
2010/07/01- 京都大学 工学研究科 Kyoto University 教授 Professor
Language of Instruction
Language
English
Personal Website(s) (URL(s))
URL
www.riron.moleng.kyoto-u.ac.jp
ORCID ID
https://orcid.org/0000-0001-6266-9058
researchmap URL
https://researchmap.jp/read0094466
Research Topics
(Japanese)
理論化学による化学過程の理解
(English)
Understanding chemical phenomena by theoretical chemistry approach
Fields of research (key words)
Key words(Japanese) Key words(English)
理論化学 Theoretical Chemistry
物理化学 Physical Chemistry
溶液化学 Solution Chemistry
化学物理 Chemical Physics
Published Papers
Author Author(Japanese) Author(English) Title Title(Japanese) Title(English) Bibliography Bibliography(Japanese) Bibliography(English) Publication date Refereed paper Language Publishing type Disclose
Maxim Shishkin, Hirofumi Sato Maxim Shishkin, Hirofumi Sato Maxim Shishkin, Hirofumi Sato DFT+U in Dudarev’s formulation with corrected interactions between the electrons with opposite spins: The form of Hamiltonian, calculation of forces, and bandgap adjustments DFT+U in Dudarev’s formulation with corrected interactions between the electrons with opposite spins: The form of Hamiltonian, calculation of forces, and bandgap adjustments DFT+U in Dudarev’s formulation with corrected interactions between the electrons with opposite spins: The form of Hamiltonian, calculation of forces, and bandgap adjustments The Journal of Chemical Physics, 151, 2, 024102 The Journal of Chemical Physics, 151, 2, 024102 The Journal of Chemical Physics, 151, 2, 024102 2019/07 Refereed English Research paper(scientific journal) Disclose to all
Satoshi Takahashi, Yuya Sasaki, Shuichi Hiraoka, Hirofumi Sato Satoshi Takahashi, Yuya Sasaki, Shuichi Hiraoka, Hirofumi Sato Satoshi Takahashi, Yuya Sasaki, Shuichi Hiraoka, Hirofumi Sato A stochastic model study on the self-assembly process of a Pd A stochastic model study on the self-assembly process of a Pd A stochastic model study on the self-assembly process of a Pd Physical Chemistry Chemical Physics, 21, 12, 6341-6347 Physical Chemistry Chemical Physics, 21, 12, 6341-6347 Physical Chemistry Chemical Physics, 21, 12, 6341-6347 2019/03 Refereed English Research paper(scientific journal) Disclose to all
Shohei Komine, Satoshi Takahashi, Tatsuo Kojima, Hirofumi Sato, Shuichi Hiraoka Shohei Komine, Satoshi Takahashi, Tatsuo Kojima, Hirofumi Sato, Shuichi Hiraoka Shohei Komine, Satoshi Takahashi, Tatsuo Kojima, Hirofumi Sato, Shuichi Hiraoka Self-Assembly Processes of Octahedron-Shaped Pd Self-Assembly Processes of Octahedron-Shaped Pd Self-Assembly Processes of Octahedron-Shaped Pd Journal of the American Chemical Society, 141, 7, 3178-3186 Journal of the American Chemical Society, 141, 7, 3178-3186 Journal of the American Chemical Society, 141, 7, 3178-3186 2019/01 Refereed English Research paper(scientific journal) Disclose to all
中農 浩史, 佐藤 啓文 中農 浩史, 佐藤 啓文 Classical Molecular Dynamics Simulation of Metal Electrodes-Electrolyte Interface 金属電極電解液界面の古典動力学シミュレーション Classical Molecular Dynamics Simulation of Metal Electrodes-Electrolyte Interface Journal of Computer Chemistry, Japan, 18, 1, 9-17 Journal of Computer Chemistry, Japan, 18, 1, 9-17 , 18, 1, 9-17 2019/01 Refereed Japanese Research paper(scientific journal) Disclose to all
江原 正博, 佐藤 啓文 江原 正博, 佐藤 啓文 特集「触媒・電池の元素戦略研究:理論計算化学からのアプローチ」"Element Strategy for Catalysts and Batteries: Approach from Theoretical and Computational Chemistry"に寄せて 特集「触媒・電池の元素戦略研究:理論計算化学からのアプローチ」"Element Strategy for Catalysts and Batteries: Approach from Theoretical and Computational Chemistry"に寄せて Journal of Computer Chemistry, Japan, 18, 1, A1-A2 Journal of Computer Chemistry, Japan, 18, 1, A1-A2 , 18, 1, A1-A2 2019/01 Japanese Research paper(scientific journal) Disclose to all
Tatsuya Iioka, Satoshi Takahashi, Yuichiro Yoshida, Yoshihiro Matsumura, Shuichi Hiraoka, Hirofumi Sato Tatsuya Iioka, Satoshi Takahashi, Yuichiro Yoshida, Yoshihiro Matsumura, Shuichi Hiraoka, Hirofumi Sato Tatsuya Iioka, Satoshi Takahashi, Yuichiro Yoshida, Yoshihiro Matsumura, Shuichi Hiraoka, Hirofumi Sato A kinetics study of ligand substitution reaction on dinuclear platinum complexes: Stochastic versus deterministic approach A kinetics study of ligand substitution reaction on dinuclear platinum complexes: Stochastic versus deterministic approach A kinetics study of ligand substitution reaction on dinuclear platinum complexes: Stochastic versus deterministic approach Journal of Computational Chemistry, 40, 1, 279-285 Journal of Computational Chemistry, 40, 1, 279-285 Journal of Computational Chemistry, 40, 1, 279-285 2019/01 Refereed English Research paper(scientific journal) Disclose to all
Maxim Shishkin, Hirofumi Sato Maxim Shishkin, Hirofumi Sato Maxim Shishkin, Hirofumi Sato Theoretical Analysis of Materials, used in Energy Storage Applications: the Quest for Robust and Accurate Computational Methodologies Theoretical Analysis of Materials, used in Energy Storage Applications: the Quest for Robust and Accurate Computational Methodologies Theoretical Analysis of Materials, used in Energy Storage Applications: the Quest for Robust and Accurate Computational Methodologies The Chemical Record, 19, 4, 779-791 The Chemical Record, 19, 4, 779-791 The Chemical Record, 19, 4, 779-791 2018/12 Refereed English Research paper(scientific journal) Disclose to all
Tomoaki Yagi, Hirofumi Sato Tomoaki Yagi, Hirofumi Sato Tomoaki Yagi, Hirofumi Sato A Simple Model of Planar Membrane: An Integral Equation Investigation A Simple Model of Planar Membrane: An Integral Equation Investigation A Simple Model of Planar Membrane: An Integral Equation Investigation Journal of Computational Chemistry, 39, 31, 2576-2581 Journal of Computational Chemistry, 39, 31, 2576-2581 Journal of Computational Chemistry, 39, 31, 2576-2581 2018/11 Refereed English Research paper(scientific journal) Disclose to all
Takeshi Yamamoto, Hadi Arefi, Sudhanshu Shanker, Hirofumi Sato, Shuichi Hiraoka Takeshi Yamamoto, Hadi Arefi, Sudhanshu Shanker, Hirofumi Sato, Shuichi Hiraoka Takeshi Yamamoto, Hadi Arefi, Sudhanshu Shanker, Hirofumi Sato, Shuichi Hiraoka Self-Assembly of Nanocubic Molecular Capsules via Solvent-Guided Formation of Rectangular Blocks Self-Assembly of Nanocubic Molecular Capsules via Solvent-Guided Formation of Rectangular Blocks Self-Assembly of Nanocubic Molecular Capsules via Solvent-Guided Formation of Rectangular Blocks The Journal of Physical Chemistry Letters, 6082-6088 The Journal of Physical Chemistry Letters, 6082-6088 The Journal of Physical Chemistry Letters, 6082-6088 2018/10 Refereed English Research paper(scientific journal) Disclose to all
Tomoaki Yagi, Hirofumi Sato Tomoaki Yagi, Hirofumi Sato Tomoaki Yagi, Hirofumi Sato An Integral Equation Theory for Two Dimensional Molecular Fluids An Integral Equation Theory for Two Dimensional Molecular Fluids An Integral Equation Theory for Two Dimensional Molecular Fluids Chemistry Letters, 47, 7, 901-904 Chemistry Letters, 47, 7, 901-904 Chemistry Letters, 47, 7, 901-904 2018/07 Refereed English Research paper(scientific journal) Disclose to all
Kento Kasahara, Hirofumi Sato Kento Kasahara, Hirofumi Sato Kento Kasahara, Hirofumi Sato Time-dependent pair distribution functions based on Smoluchowski equation and application to an electrolyte solution Time-dependent pair distribution functions based on Smoluchowski equation and application to an electrolyte solution Time-dependent pair distribution functions based on Smoluchowski equation and application to an electrolyte solution Journal of Computational Chemistry, 39, 20, 1491-1497 Journal of Computational Chemistry, 39, 20, 1491-1497 Journal of Computational Chemistry, 39, 20, 1491-1497 2018/03 Refereed English Research paper(scientific journal) Disclose to all
Kento Kasahara, Hirofumi Sato Kento Kasahara, Hirofumi Sato Kento Kasahara, Hirofumi Sato Solvation Structure of LiClO<sub>4</sub>/Ethylene Carbonate Solution near a Graphite Electrode in Lithium-ion Batteries: 3D-RISM Study Solvation Structure of LiClO<sub>4</sub>/Ethylene Carbonate Solution near a Graphite Electrode in Lithium-ion Batteries: 3D-RISM Study Solvation Structure of LiClO<sub>4</sub>/Ethylene Carbonate Solution near a Graphite Electrode in Lithium-ion Batteries: 3D-RISM Study Chemistry Letters, 47, 3, 311-314 Chemistry Letters, 47, 3, 311-314 Chemistry Letters, 47, 3, 311-314 2018/03 Refereed English Research paper(scientific journal) Disclose to all
Hisashi Okumura, Masahiro Higashi, Yuichiro Yoshida, Hirofumi Sato, Ryo Akiyama Hisashi Okumura, Masahiro Higashi, Yuichiro Yoshida, Hirofumi Sato, Ryo Akiyama Hisashi Okumura, Masahiro Higashi, Yuichiro Yoshida, Hirofumi Sato, Ryo Akiyama Theoretical approaches for dynamical ordering of biomolecular systems Theoretical approaches for dynamical ordering of biomolecular systems Theoretical approaches for dynamical ordering of biomolecular systems Biochimica et Biophysica Acta (BBA) - General Subjects, 1862, 2, 212-228 Biochimica et Biophysica Acta (BBA) - General Subjects, 1862, 2, 212-228 Biochimica et Biophysica Acta (BBA) - General Subjects, 1862, 2, 212-228 2018/02 Refereed English Research paper(scientific journal) Disclose to all
Yoshihiro Matsumura, Satoru Iuchi, Hirofumi Sato Yoshihiro Matsumura, Satoru Iuchi, Hirofumi Sato Yoshihiro Matsumura, Satoru Iuchi, Hirofumi Sato A model electronic Hamiltonian for the self-assembly of an octahedron-shaped coordination capsule A model electronic Hamiltonian for the self-assembly of an octahedron-shaped coordination capsule A model electronic Hamiltonian for the self-assembly of an octahedron-shaped coordination capsule Physical Chemistry Chemical Physics, 20, 2, 1164-1172 Physical Chemistry Chemical Physics, 20, 2, 1164-1172 Physical Chemistry Chemical Physics, 20, 2, 1164-1172 2018/01 Refereed English Research paper(scientific journal) Disclose to all
Maxim Shishkin, Shinichi Kumakura, Syuhei Sato, Kei Kubota, Shinichi Komaba, Hirofumi Sato Maxim Shishkin, Shinichi Kumakura, Syuhei Sato, Kei Kubota, Shinichi Komaba, Hirofumi Sato Maxim Shishkin, Shinichi Kumakura, Syuhei Sato, Kei Kubota, Shinichi Komaba, Hirofumi Sato Unraveling the Role of Doping in Selective Stabilization of NaMnO<sub>2</sub> Polymorphs: Combined Theoretical and Experimental Study Unraveling the Role of Doping in Selective Stabilization of NaMnO<sub>2</sub> Polymorphs: Combined Theoretical and Experimental Study Unraveling the Role of Doping in Selective Stabilization of NaMnO<sub>2</sub> Polymorphs: Combined Theoretical and Experimental Study CHEMISTRY OF MATERIALS, 30, 4, 1257-1264 CHEMISTRY OF MATERIALS, 30, 4, 1257-1264 CHEMISTRY OF MATERIALS, 30, 4, 1257-1264 2018/01 Refereed English Research paper(scientific journal) Disclose to all
Yoshihiro Matsumura, Satoru Iuchi, Shuichi Hiraoka, Hirofumi Sato Yoshihiro Matsumura, Satoru Iuchi, Shuichi Hiraoka, Hirofumi Sato Yoshihiro Matsumura, Satoru Iuchi, Shuichi Hiraoka, Hirofumi Sato Chiral effects on the final step of an octahedron-shaped coordination capsule self-assembly Chiral effects on the final step of an octahedron-shaped coordination capsule self-assembly Chiral effects on the final step of an octahedron-shaped coordination capsule self-assembly Physical Chemistry Chemical Physics, 20, 11, 7383-7386 Physical Chemistry Chemical Physics, 20, 11, 7383-7386 Physical Chemistry Chemical Physics, 20, 11, 7383-7386 2018/01 Refereed English Research paper(scientific journal) Disclose to all
佐藤 啓文, 奥村 久士 佐藤 啓文, 奥村 久士 "特集「生命分子システムにおける動的秩序形成と高次機能発現のコンピュータ化学」 ‟Computer Chemistry in Dynamical Ordering of Biomolecular Systems for Creation of Integrated Functions"に寄せて",journal="Journal of Computer Chemistry "特集「生命分子システムにおける動的秩序形成と高次機能発現のコンピュータ化学」 ‟Computer Chemistry in Dynamical Ordering of Biomolecular Systems for Creation of Integrated Functions"に寄せて",journal="Journal of Computer Chemistry society of computer chemistry, A1-A2 society of computer chemistry, A1-A2 , A1-A2 2018 Refereed Japanese Research paper(scientific journal) Disclose to all
Maxim Shishkin, Hirofumi Sato Maxim Shishkin, Hirofumi Sato Maxim Shishkin, Hirofumi Sato Challenges in computational evaluation of redox and magnetic properties of Fe-based sulfate cathode materials of Li- and Na-ion batteries (vol 29, 215701, 2017) Challenges in computational evaluation of redox and magnetic properties of Fe-based sulfate cathode materials of Li- and Na-ion batteries (vol 29, 215701, 2017) Challenges in computational evaluation of redox and magnetic properties of Fe-based sulfate cathode materials of Li- and Na-ion batteries (vol 29, 215701, 2017) JOURNAL OF PHYSICS-CONDENSED MATTER, 29, 45, 459601 JOURNAL OF PHYSICS-CONDENSED MATTER, 29, 45, 459601 JOURNAL OF PHYSICS-CONDENSED MATTER, 29, 45, 459601 2017/11 Refereed English Research paper(scientific journal) Disclose to all
Kento Kasahara, Hirofumi Sato Kento Kasahara, Hirofumi Sato Kento Kasahara, Hirofumi Sato Dynamics theory for molecular liquids based on an interaction site model Dynamics theory for molecular liquids based on an interaction site model Dynamics theory for molecular liquids based on an interaction site model Phys. Chem. Chem. Phys., 19, 41, 27917-27929 Phys. Chem. Chem. Phys., 19, 41, 27917-27929 Phys. Chem. Chem. Phys., 19, 41, 27917-27929 2017/10 Refereed English Research paper(scientific journal) Disclose to all
Maxim Shishkin, Hirofumi Sato Maxim Shishkin, Hirofumi Sato Maxim Shishkin, Hirofumi Sato Ab Initio Study of Stability of Na2Fe2(SO4)(3), a High Potential Na-Ion Battery Cathode Material Ab Initio Study of Stability of Na2Fe2(SO4)(3), a High Potential Na-Ion Battery Cathode Material Ab Initio Study of Stability of Na2Fe2(SO4)(3), a High Potential Na-Ion Battery Cathode Material JOURNAL OF PHYSICAL CHEMISTRY C, 121, 37, 20067-20074 JOURNAL OF PHYSICAL CHEMISTRY C, 121, 37, 20067-20074 JOURNAL OF PHYSICAL CHEMISTRY C, 121, 37, 20067-20074 2017/09 Refereed English Research paper(scientific journal) Disclose to all
Yoshihiro Matsumura, Shuichi Hiraoka, Hirofumi Sato Yoshihiro Matsumura, Shuichi Hiraoka, Hirofumi Sato Yoshihiro Matsumura, Shuichi Hiraoka, Hirofumi Sato A reaction model on the self-assembly process of octahedron-shaped coordination capsules A reaction model on the self-assembly process of octahedron-shaped coordination capsules A reaction model on the self-assembly process of octahedron-shaped coordination capsules Phys. Chem. Chem. Phys., 19, 31, 20338-20342 Phys. Chem. Chem. Phys., 19, 31, 20338-20342 Phys. Chem. Chem. Phys., 19, 31, 20338-20342 2017/07 Refereed English Research paper(scientific journal) Disclose to all
Maxim Shishkin, Hirofumi Sato Maxim Shishkin, Hirofumi Sato Maxim Shishkin, Hirofumi Sato Challenges in computational evaluation of redox and magnetic properties of Fe-based sulfate cathode materials of Li- and Na-ion batteries Challenges in computational evaluation of redox and magnetic properties of Fe-based sulfate cathode materials of Li- and Na-ion batteries Challenges in computational evaluation of redox and magnetic properties of Fe-based sulfate cathode materials of Li- and Na-ion batteries Journal of Physics: Condensed Matter, 29, 21, 215701 Journal of Physics: Condensed Matter, 29, 21, 215701 Journal of Physics: Condensed Matter, 29, 21, 215701 2017/06 Refereed English Research paper(scientific journal) Disclose to all
Ken Kajita, Hiroshi Nakano, Hirofumi Sato Ken Kajita, Hiroshi Nakano, Hirofumi Sato Ken Kajita, Hiroshi Nakano, Hirofumi Sato A theoretical study on the optical absorption of green fluorescent protein chromophore in solutions A theoretical study on the optical absorption of green fluorescent protein chromophore in solutions A theoretical study on the optical absorption of green fluorescent protein chromophore in solutions Molecular Simulation, 43, 13-16, 997-1003 Molecular Simulation, 43, 13-16, 997-1003 Molecular Simulation, 43, 13-16, 997-1003 2017/06 Refereed English Research paper(scientific journal) Disclose to all
Yusuke Matsumi, Hiroshi Nakano, Hirofumi Sato Yusuke Matsumi, Hiroshi Nakano, Hirofumi Sato Yusuke Matsumi, Hiroshi Nakano, Hirofumi Sato Constant-potential molecular dynamics simulations on an electrode-electrolyte system: calculation of static quantities and comparison of two polarizable metal electrode models Constant-potential molecular dynamics simulations on an electrode-electrolyte system: calculation of static quantities and comparison of two polarizable metal electrode models Constant-potential molecular dynamics simulations on an electrode-electrolyte system: calculation of static quantities and comparison of two polarizable metal electrode models Chemical Physics Letters, 681, 80-85 Chemical Physics Letters, 681, 80-85 Chemical Physics Letters, 681, 80-85 2017/05 Refereed English Research paper(scientific journal) Disclose to all
Kento Kasahara, Hiroshi Nakano, Hirofumi Sato Kento Kasahara, Hiroshi Nakano, Hirofumi Sato Kento Kasahara, Hiroshi Nakano, Hirofumi Sato Theoretical Study of the Solvation Effect on the Reductive Reaction of Vinylene Carbonate in the Electrolyte Solution of Lithium Ion Batteries Theoretical Study of the Solvation Effect on the Reductive Reaction of Vinylene Carbonate in the Electrolyte Solution of Lithium Ion Batteries Theoretical Study of the Solvation Effect on the Reductive Reaction of Vinylene Carbonate in the Electrolyte Solution of Lithium Ion Batteries The Journal of Physical Chemistry B, 121, 20, 5293-5299 The Journal of Physical Chemistry B, 121, 20, 5293-5299 The Journal of Physical Chemistry B, 121, 20, 5293-5299 2017/05 Refereed English Research paper(scientific journal) Disclose to all
Hiroshi Nakano, Hirofumi Sato Hiroshi Nakano, Hirofumi Sato Hiroshi Nakano, Hirofumi Sato Introducing the mean field approximation to CDFT/MMpol method: Statistically converged equilibrium and nonequilibrium free energy calculation for electron transfer reactions in condensed phases Introducing the mean field approximation to CDFT/MMpol method: Statistically converged equilibrium and nonequilibrium free energy calculation for electron transfer reactions in condensed phases Introducing the mean field approximation to CDFT/MMpol method: Statistically converged equilibrium and nonequilibrium free energy calculation for electron transfer reactions in condensed phases The Journal of Chemical Physics, 146, 15, 154101 The Journal of Chemical Physics, 146, 15, 154101 The Journal of Chemical Physics, 146, 15, 154101 2017/04 Refereed English Research paper(scientific journal) Disclose to all
Shigeru Yamaguchi, Takahiro Nishimura, Yuta Hibe, Masaki Nagai, Hirofumi Sato, Ian Johnston Shigeru Yamaguchi, Takahiro Nishimura, Yuta Hibe, Masaki Nagai, Hirofumi Sato, Ian Johnston Shigeru Yamaguchi, Takahiro Nishimura, Yuta Hibe, Masaki Nagai, Hirofumi Sato, Ian Johnston Regularized regression analysis of digitized molecular structures in organic reactions for quantification of steric effects Regularized regression analysis of digitized molecular structures in organic reactions for quantification of steric effects Regularized regression analysis of digitized molecular structures in organic reactions for quantification of steric effects Journal of Computational Chemistry, 38, 21, 1825-1833 Journal of Computational Chemistry, 38, 21, 1825-1833 Journal of Computational Chemistry, 38, 21, 1825-1833 2017/03 Refereed English Research paper(scientific journal) Disclose to all
Kenji Hirano, Hiroshi Nakano, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Kenji Hirano, Hiroshi Nakano, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Kenji Hirano, Hiroshi Nakano, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Photo absorption of p-coumaric acid in aqueous solution: RISM-SCF-SEDD theory approach Photo absorption of p-coumaric acid in aqueous solution: RISM-SCF-SEDD theory approach Photo absorption of p-coumaric acid in aqueous solution: RISM-SCF-SEDD theory approach Journal of Computational Chemistry, 38, 1567-1573 Journal of Computational Chemistry, 38, 1567-1573 Journal of Computational Chemistry, 38, 1567-1573 2017/03 Refereed English Research paper(scientific journal) Disclose to all
Kento Kasahara, Hirofumi Sato Kento Kasahara, Hirofumi Sato Kento Kasahara, Hirofumi Sato A theory of diffusion controlled reactions in polyatomic molecule system A theory of diffusion controlled reactions in polyatomic molecule system A theory of diffusion controlled reactions in polyatomic molecule system The Journal of Chemical Physics, 145, 19, 194502 The Journal of Chemical Physics, 145, 19, 194502 The Journal of Chemical Physics, 145, 19, 194502 2016/11 Refereed English Research paper(scientific journal) Disclose to all
Yuichiro Yoshida, Hirofumi Sato, John W.R. Morgan, David J. Wales Yuichiro Yoshida, Hirofumi Sato, John W.R. Morgan, David J. Wales Yuichiro Yoshida, Hirofumi Sato, John W.R. Morgan, David J. Wales Potential energy landscapes of tetragonal pyramid molecules Potential energy landscapes of tetragonal pyramid molecules Potential energy landscapes of tetragonal pyramid molecules Chemical Physics Letters, 664, 5-9 Chemical Physics Letters, 664, 5-9 Chemical Physics Letters, 664, 5-9 2016/11 Refereed English Research paper(scientific journal) Disclose to all
Kenichi Kikui, Seigo Hayaki, Kentaro Kido, Daisuke Yokogawa, Kento Kasahara, Yoshihiro Matsumura, Hirofumi Sato, Shigeyoshi Sakaki Kenichi Kikui, Seigo Hayaki, Kentaro Kido, Daisuke Yokogawa, Kento Kasahara, Yoshihiro Matsumura, Hirofumi Sato, Shigeyoshi Sakaki Kenichi Kikui, Seigo Hayaki, Kentaro Kido, Daisuke Yokogawa, Kento Kasahara, Yoshihiro Matsumura, Hirofumi Sato, Shigeyoshi Sakaki Solvent structure of ionic liquid with carbon dioxide Solvent structure of ionic liquid with carbon dioxide Solvent structure of ionic liquid with carbon dioxide Journal of Molecular Liquids, 217, 12-16 Journal of Molecular Liquids, 217, 12-16 Journal of Molecular Liquids, 217, 12-16 2016/05 Refereed English Research paper(scientific journal) Disclose to all
Hiroshi Nakano, Hirofumi Sato Hiroshi Nakano, Hirofumi Sato Hiroshi Nakano, Hirofumi Sato An Ab Initio QM/MM-based Approach to Efficiently Evaluate Vertical Excitation Energies in Condensed Phases Including Nonequilibrium Solvation Effect An Ab Initio QM/MM-based Approach to Efficiently Evaluate Vertical Excitation Energies in Condensed Phases Including Nonequilibrium Solvation Effect An Ab Initio QM/MM-based Approach to Efficiently Evaluate Vertical Excitation Energies in Condensed Phases Including Nonequilibrium Solvation Effect The Journal of Physical Chemistry B, 120, 8, 1670-1678 The Journal of Physical Chemistry B, 120, 8, 1670-1678 The Journal of Physical Chemistry B, 120, 8, 1670-1678 2016/03 Refereed English Research paper(scientific journal) Disclose to all
Maxim Shishkin, Hirofumi Sato Maxim Shishkin, Hirofumi Sato Maxim Shishkin, Hirofumi Sato Self-consistent parametrization of DFT+U framework using linear response approach: Application to evaluation of redox potentials of battery cathodes Self-consistent parametrization of DFT+U framework using linear response approach: Application to evaluation of redox potentials of battery cathodes Self-consistent parametrization of DFT+U framework using linear response approach: Application to evaluation of redox potentials of battery cathodes Physical Review B, 93, 8, 085135 Physical Review B, 93, 8, 085135 Physical Review B, 93, 8, 085135 2016/02 Refereed English Research paper(scientific journal) Disclose to all
佐藤 啓文 佐藤 啓文 液体の計算分子科学 (特集 計算科学・データ科学から迫る材料研究最前線) -- (計算科学からのアプローチ) 液体の計算分子科学 (特集 計算科学・データ科学から迫る材料研究最前線) -- (計算科学からのアプローチ) 機能材料, 36, 9, 11-16 機能材料, 36, 9, 11-16 , 36, 9, 11-16 2016/01 Japanese Research paper(scientific journal) Disclose to all
Kentaro Kido, Kento Kasahara, Daisuke Yokogawa, Hirofumi Sato Kentaro Kido, Kento Kasahara, Daisuke Yokogawa, Hirofumi Sato Kentaro Kido, Kento Kasahara, Daisuke Yokogawa, Hirofumi Sato A hybrid framework of first principles molecular orbital calculations and a three-dimensional integral equation theory for molecular liquids: Multi-center molecular Ornstein–Zernike self-consistent field approach A hybrid framework of first principles molecular orbital calculations and a three-dimensional integral equation theory for molecular liquids: Multi-center molecular Ornstein–Zernike self-consistent field approach A hybrid framework of first principles molecular orbital calculations and a three-dimensional integral equation theory for molecular liquids: Multi-center molecular Ornstein–Zernike self-consistent field approach The Journal of Chemical Physics, 143, 1, 014103 The Journal of Chemical Physics, 143, 1, 014103 The Journal of Chemical Physics, 143, 1, 014103 2015/07 Refereed English Research paper(scientific journal) Disclose to all
Yoshihiro Matsumura, Hirofumi Sato Yoshihiro Matsumura, Hirofumi Sato Yoshihiro Matsumura, Hirofumi Sato An integral equation theory for solvation effects on the molecular structural fluctuation An integral equation theory for solvation effects on the molecular structural fluctuation An integral equation theory for solvation effects on the molecular structural fluctuation The Journal of Chemical Physics, 143, 1, 014104 The Journal of Chemical Physics, 143, 1, 014104 The Journal of Chemical Physics, 143, 1, 014104 2015/07 Refereed English Research paper(scientific journal) Disclose to all
枡井 基典, 佐藤 啓文, 池田 昌司 枡井 基典, 佐藤 啓文, 池田 昌司 22aAF-14 ガラス転移における構造とフラジリティの関係 : レプリカ理論によるアプローチ 22aAF-14 ガラス転移における構造とフラジリティの関係 : レプリカ理論によるアプローチ 日本物理学会講演概要集, 70, 2948 日本物理学会講演概要集, 70, 2948 , 70, 2948 2015/01 Japanese Research paper(scientific journal) Disclose to all
Noriaki Ochi, Tsuyoshi Matsumoto, Takeya Dei, Yoshihide Nakao, Hirofumi Sato, Kazuyuki Tatsumi, Shigeyoshi Sakaki Noriaki Ochi, Tsuyoshi Matsumoto, Takeya Dei, Yoshihide Nakao, Hirofumi Sato, Kazuyuki Tatsumi, Shigeyoshi Sakaki Noriaki Ochi, Tsuyoshi Matsumoto, Takeya Dei, Yoshihide Nakao, Hirofumi Sato, Kazuyuki Tatsumi, Shigeyoshi Sakaki Heterolytic Activation of Dihydrogen Molecule by Hydroxo-/Sulfido-Bridged Ruthenium–Germanium Dinuclear Complex. Theoretical Insights Heterolytic Activation of Dihydrogen Molecule by Hydroxo-/Sulfido-Bridged Ruthenium–Germanium Dinuclear Complex. Theoretical Insights Heterolytic Activation of Dihydrogen Molecule by Hydroxo-/Sulfido-Bridged Ruthenium–Germanium Dinuclear Complex. Theoretical Insights Inorganic Chemistry, 54, 2, 576-585 Inorganic Chemistry, 54, 2, 576-585 Inorganic Chemistry, 54, 2, 576-585 2015/01 Refereed English Research paper(scientific journal) Disclose to all
Hiroshi Nakano, Junki Noguchi, Tomoyuki Mochida, Hirofumi Sato Hiroshi Nakano, Junki Noguchi, Tomoyuki Mochida, Hirofumi Sato Hiroshi Nakano, Junki Noguchi, Tomoyuki Mochida, Hirofumi Sato Theoretical Studies on the Electronic States and Liquid Structures of Ferrocenium-Based Ionic Liquids Theoretical Studies on the Electronic States and Liquid Structures of Ferrocenium-Based Ionic Liquids Theoretical Studies on the Electronic States and Liquid Structures of Ferrocenium-Based Ionic Liquids The Journal of Physical Chemistry A, 119, 21, 5181-5188 The Journal of Physical Chemistry A, 119, 21, 5181-5188 The Journal of Physical Chemistry A, 119, 21, 5181-5188 2014/12 Refereed English Research paper(scientific journal) Disclose to all
Takuya Wada, Hiroshi Nakano, Hirofumi Sato Takuya Wada, Hiroshi Nakano, Hirofumi Sato Takuya Wada, Hiroshi Nakano, Hirofumi Sato Solvatochromic Shift of Brooker’s Merocyanine: Hartree-Fock Exchange in Time Dependent Density Functional Calculation and Hydrogen Bonding Effect Solvatochromic Shift of Brooker’s Merocyanine: Hartree-Fock Exchange in Time Dependent Density Functional Calculation and Hydrogen Bonding Effect Solvatochromic Shift of Brooker’s Merocyanine: Hartree-Fock Exchange in Time Dependent Density Functional Calculation and Hydrogen Bonding Effect Journal of Chemical Theory and Computation, 10, 10, 4535-4547 Journal of Chemical Theory and Computation, 10, 10, 4535-4547 Journal of Chemical Theory and Computation, 10, 10, 4535-4547 2014/08 Refereed English Research paper(scientific journal) Disclose to all
Kentaro Kido, Kento Kasahara, Hirofumi Sato, Shigeyoshi Sakaki Kentaro Kido, Kento Kasahara, Hirofumi Sato, Shigeyoshi Sakaki Kentaro Kido, Kento Kasahara, Hirofumi Sato, Shigeyoshi Sakaki A molecular level study of selective cation capture by a host–guest mechanism for 25,26,27,28-tetramethoxycalix[4]arene in MClO A molecular level study of selective cation capture by a host–guest mechanism for 25,26,27,28-tetramethoxycalix[4]arene in MClO A molecular level study of selective cation capture by a host–guest mechanism for 25,26,27,28-tetramethoxycalix[4]arene in MClO Molecular Simulation, 41, 10-12, 881-891 Molecular Simulation, 41, 10-12, 881-891 Molecular Simulation, 41, 10-12, 881-891 2014/07 Refereed English Research paper(scientific journal) Disclose to all
Kento Kasahara, Hirofumi Sato Kento Kasahara, Hirofumi Sato Kento Kasahara, Hirofumi Sato Development of three-dimensional site-site Smoluchowski-Vlasov equation and application to electrolyte solutions Development of three-dimensional site-site Smoluchowski-Vlasov equation and application to electrolyte solutions Development of three-dimensional site-site Smoluchowski-Vlasov equation and application to electrolyte solutions The Journal of Chemical Physics, 140, 24, 244110 The Journal of Chemical Physics, 140, 24, 244110 The Journal of Chemical Physics, 140, 24, 244110 2014/06 Refereed English Research paper(scientific journal) Disclose to all
Kayo Suda, Masahide Terazima, Hirofumi Sato, Yoshifumi Kimura Kayo Suda, Masahide Terazima, Hirofumi Sato, Yoshifumi Kimura Kayo Suda, Masahide Terazima, Hirofumi Sato, Yoshifumi Kimura Excitation Wavelength Dependence of Excited State Intramolecular Proton Transfer Reaction of 4′-N,N-Diethylamino-3-hydroxyflavone in Room Temperature Ionic Liquids Studied by Optical Kerr Gate Fluorescence Measurement Excitation Wavelength Dependence of Excited State Intramolecular Proton Transfer Reaction of 4′-N,N-Diethylamino-3-hydroxyflavone in Room Temperature Ionic Liquids Studied by Optical Kerr Gate Fluorescence Measurement Excitation Wavelength Dependence of Excited State Intramolecular Proton Transfer Reaction of 4′-N,N-Diethylamino-3-hydroxyflavone in Room Temperature Ionic Liquids Studied by Optical Kerr Gate Fluorescence Measurement The Journal of Physical Chemistry B, 117, 41, 12567-12582 The Journal of Physical Chemistry B, 117, 41, 12567-12582 The Journal of Physical Chemistry B, 117, 41, 12567-12582 2013/10 Refereed English Research paper(scientific journal) Disclose to all
Yoshihiro Matsumura, Kenji Iida, Hirofumi Sato Yoshihiro Matsumura, Kenji Iida, Hirofumi Sato Yoshihiro Matsumura, Kenji Iida, Hirofumi Sato Theoretical study on the ionization of aniline in aqueous solutions Theoretical study on the ionization of aniline in aqueous solutions Theoretical study on the ionization of aniline in aqueous solutions Chemical Physics Letters, 584, 103-107 Chemical Physics Letters, 584, 103-107 Chemical Physics Letters, 584, 103-107 2013/10 Refereed English Research paper(scientific journal) Disclose to all
Kenji Hirano, Hirofumi Sato Kenji Hirano, Hirofumi Sato Kenji Hirano, Hirofumi Sato A theoretical study on the electronic structure of PYP chromophore in low barrier hydrogen bonding model A theoretical study on the electronic structure of PYP chromophore in low barrier hydrogen bonding model A theoretical study on the electronic structure of PYP chromophore in low barrier hydrogen bonding model Chemical Physics, 419, 163-166 Chemical Physics, 419, 163-166 Chemical Physics, 419, 163-166 2013/06 Refereed English Research paper(scientific journal) Disclose to all
Seigo Hayaki, Yoshifumi Kimura, Hirofumi Sato Seigo Hayaki, Yoshifumi Kimura, Hirofumi Sato Seigo Hayaki, Yoshifumi Kimura, Hirofumi Sato Ab Initio Study on an Excited-State Intramolecular Proton-Transfer Reaction in Ionic Liquid Ab Initio Study on an Excited-State Intramolecular Proton-Transfer Reaction in Ionic Liquid Ab Initio Study on an Excited-State Intramolecular Proton-Transfer Reaction in Ionic Liquid JOURNAL OF PHYSICAL CHEMISTRY B, 117, 22, 6759-6767 JOURNAL OF PHYSICAL CHEMISTRY B, 117, 22, 6759-6767 JOURNAL OF PHYSICAL CHEMISTRY B, 117, 22, 6759-6767 2013/06 Refereed English Research paper(scientific journal) Disclose to all
Hirofumi Sato Hirofumi Sato Hirofumi Sato A modern solvation theory: quantum chemistry and statistical chemistry A modern solvation theory: quantum chemistry and statistical chemistry A modern solvation theory: quantum chemistry and statistical chemistry PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 20, 7450-7465 PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 20, 7450-7465 PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 20, 7450-7465 2013/04 Refereed English Research paper(scientific journal) Disclose to all
Atsushi Ishikawa, Yudai Tanimura, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Atsushi Ishikawa, Yudai Tanimura, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Atsushi Ishikawa, Yudai Tanimura, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Complicated Electronic Process of C-C sigma-Bond Activation of Cyclopropene by Ruthenium and Iridium Complexes: Theoretical Study Complicated Electronic Process of C-C sigma-Bond Activation of Cyclopropene by Ruthenium and Iridium Complexes: Theoretical Study Complicated Electronic Process of C-C sigma-Bond Activation of Cyclopropene by Ruthenium and Iridium Complexes: Theoretical Study ORGANOMETALLICS, 31, 23, 8189-8199 ORGANOMETALLICS, 31, 23, 8189-8199 ORGANOMETALLICS, 31, 23, 8189-8199 2012/12 Refereed English Research paper(scientific journal) Disclose to all
Kenji Iida, Hirofumi Sato Kenji Iida, Hirofumi Sato Kenji Iida, Hirofumi Sato An extended formula of site-site Smoluchowski-Vlasov equation for electrolyte solution and infinitely dilute solution An extended formula of site-site Smoluchowski-Vlasov equation for electrolyte solution and infinitely dilute solution An extended formula of site-site Smoluchowski-Vlasov equation for electrolyte solution and infinitely dilute solution JOURNAL OF CHEMICAL PHYSICS, 137, 3, 034506 JOURNAL OF CHEMICAL PHYSICS, 137, 3, 034506 JOURNAL OF CHEMICAL PHYSICS, 137, 3, 034506 2012/07 Refereed English Research paper(scientific journal) Disclose to all
Kentaro Kido, Daisuke Yokogawa, Hirofumi Sato Kentaro Kido, Daisuke Yokogawa, Hirofumi Sato Kentaro Kido, Daisuke Yokogawa, Hirofumi Sato A modified repulsive bridge correction to accurate evaluation of solvation free energy in integral equation theory for molecular liquids A modified repulsive bridge correction to accurate evaluation of solvation free energy in integral equation theory for molecular liquids A modified repulsive bridge correction to accurate evaluation of solvation free energy in integral equation theory for molecular liquids JOURNAL OF CHEMICAL PHYSICS, 137, 2, 024106 JOURNAL OF CHEMICAL PHYSICS, 137, 2, 024106 JOURNAL OF CHEMICAL PHYSICS, 137, 2, 024106 2012/07 Refereed English Research paper(scientific journal) Disclose to all
Kenji Iida, Hirofumi Sato Kenji Iida, Hirofumi Sato Kenji Iida, Hirofumi Sato A theory for time-dependent solvation structure near solid-liquid interface A theory for time-dependent solvation structure near solid-liquid interface A theory for time-dependent solvation structure near solid-liquid interface JOURNAL OF CHEMICAL PHYSICS, 136, 24, 244502 JOURNAL OF CHEMICAL PHYSICS, 136, 24, 244502 JOURNAL OF CHEMICAL PHYSICS, 136, 24, 244502 2012/06 Refereed English Research paper(scientific journal) Disclose to all
Hideo Ando, Satoru Iuchi, Hirofumi Sato Hideo Ando, Satoru Iuchi, Hirofumi Sato Hideo Ando, Satoru Iuchi, Hirofumi Sato Theoretical study on ultrafast intersystem crossing of chromium(III) acetylacetonate Theoretical study on ultrafast intersystem crossing of chromium(III) acetylacetonate Theoretical study on ultrafast intersystem crossing of chromium(III) acetylacetonate Chemical Physics Letters, 535, 177-181 Chemical Physics Letters, 535, 177-181 Chemical Physics Letters, 535, 177-181 2012/05 Refereed English Research paper(scientific journal) Disclose to all
Kenji Iida, Hirofumi Sato Kenji Iida, Hirofumi Sato Kenji Iida, Hirofumi Sato Theoretical study on ionization process in aqueous solution Theoretical study on ionization process in aqueous solution Theoretical study on ionization process in aqueous solution JOURNAL OF CHEMICAL PHYSICS, 136, 14, 144510 JOURNAL OF CHEMICAL PHYSICS, 136, 14, 144510 JOURNAL OF CHEMICAL PHYSICS, 136, 14, 144510 2012/04 Refereed English Research paper(scientific journal) Disclose to all
Kentaro Kido, Daisuke Yokogawa, Hirofumi Sato Kentaro Kido, Daisuke Yokogawa, Hirofumi Sato Kentaro Kido, Daisuke Yokogawa, Hirofumi Sato The development of a revised version of multi-center molecular Ornstein-Zernike equation The development of a revised version of multi-center molecular Ornstein-Zernike equation The development of a revised version of multi-center molecular Ornstein-Zernike equation CHEMICAL PHYSICS LETTERS, 531, 223-228 CHEMICAL PHYSICS LETTERS, 531, 223-228 CHEMICAL PHYSICS LETTERS, 531, 223-228 2012/04 Refereed English Research paper(scientific journal) Disclose to all
Ken Saito, Yoshinori Eishiro, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Ken Saito, Yoshinori Eishiro, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Ken Saito, Yoshinori Eishiro, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Oscillator Strength of Symmetry-Forbidden d-d Absorption of Octahedral Transition Metal Complex: Theoretical Evaluation Oscillator Strength of Symmetry-Forbidden d-d Absorption of Octahedral Transition Metal Complex: Theoretical Evaluation Oscillator Strength of Symmetry-Forbidden d-d Absorption of Octahedral Transition Metal Complex: Theoretical Evaluation INORGANIC CHEMISTRY, 51, 5, 2785-2792 INORGANIC CHEMISTRY, 51, 5, 2785-2792 INORGANIC CHEMISTRY, 51, 5, 2785-2792 2012/03 Refereed English Research paper(scientific journal) Disclose to all
Kenji Iida, Hirofumi Sato Kenji Iida, Hirofumi Sato Kenji Iida, Hirofumi Sato Proton Transfer Step in the Carbon Dioxide Capture by Monoethanol Amine: A Theoretical Study at the Molecular Level Proton Transfer Step in the Carbon Dioxide Capture by Monoethanol Amine: A Theoretical Study at the Molecular Level Proton Transfer Step in the Carbon Dioxide Capture by Monoethanol Amine: A Theoretical Study at the Molecular Level JOURNAL OF PHYSICAL CHEMISTRY B, 116, 7, 2244-2248 JOURNAL OF PHYSICAL CHEMISTRY B, 116, 7, 2244-2248 JOURNAL OF PHYSICAL CHEMISTRY B, 116, 7, 2244-2248 2012/02 Refereed English Research paper(scientific journal) Disclose to all
Kentaro Kido, Hirofumi Sato, Shigeyoshi Sakaki Kentaro Kido, Hirofumi Sato, Shigeyoshi Sakaki Kentaro Kido, Hirofumi Sato, Shigeyoshi Sakaki Systematic Assessment on Aqueous pK(a) and pK(b) of an Amino Acid Base on RISM-SCF-SEDD Method: Toward First Principles Calculations Systematic Assessment on Aqueous pK(a) and pK(b) of an Amino Acid Base on RISM-SCF-SEDD Method: Toward First Principles Calculations Systematic Assessment on Aqueous pK(a) and pK(b) of an Amino Acid Base on RISM-SCF-SEDD Method: Toward First Principles Calculations INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 112, 1, 103-112 INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 112, 1, 103-112 INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 112, 1, 103-112 2012/01 Refereed English Research paper(scientific journal) Disclose to all
Kenji Iida, Hirofumi Sato Kenji Iida, Hirofumi Sato Kenji Iida, Hirofumi Sato A two-dimensional-reference interaction site model theory for solvation structure near solid-liquid interface A two-dimensional-reference interaction site model theory for solvation structure near solid-liquid interface A two-dimensional-reference interaction site model theory for solvation structure near solid-liquid interface JOURNAL OF CHEMICAL PHYSICS, 135, 24, 244702 JOURNAL OF CHEMICAL PHYSICS, 135, 24, 244702 JOURNAL OF CHEMICAL PHYSICS, 135, 24, 244702 2011/12 Refereed English Research paper(scientific journal) Disclose to all
Marvin Jose F. Fernandez, Hirofumi Sato Marvin Jose F. Fernandez, Hirofumi Sato Marvin Jose F. Fernandez, Hirofumi Sato Solvent effect on (2,2,6,6-Tetramethylpiperidine-1-yl)oxyl (TEMPO): a RISM-SCF-SEDD study Solvent effect on (2,2,6,6-Tetramethylpiperidine-1-yl)oxyl (TEMPO): a RISM-SCF-SEDD study Solvent effect on (2,2,6,6-Tetramethylpiperidine-1-yl)oxyl (TEMPO): a RISM-SCF-SEDD study THEORETICAL CHEMISTRY ACCOUNTS, 130, 2-3, 299-304 THEORETICAL CHEMISTRY ACCOUNTS, 130, 2-3, 299-304 THEORETICAL CHEMISTRY ACCOUNTS, 130, 2-3, 299-304 2011/10 Refereed English Research paper(scientific journal) Disclose to all
Hiroyuki Sakaba, Hiroyuki Oike, Masaaki Kawai, Masato Takami, Chizuko Kabuto, Mausurni Ray, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Hiroyuki Sakaba, Hiroyuki Oike, Masaaki Kawai, Masato Takami, Chizuko Kabuto, Mausurni Ray, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Hiroyuki Sakaba, Hiroyuki Oike, Masaaki Kawai, Masato Takami, Chizuko Kabuto, Mausurni Ray, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Synthesis, Structure, and Bonding Nature of Ethynediyl-Bridged Bis(silylene) Dinuclear Complexes of Tungsten and Molybdenum Synthesis, Structure, and Bonding Nature of Ethynediyl-Bridged Bis(silylene) Dinuclear Complexes of Tungsten and Molybdenum Synthesis, Structure, and Bonding Nature of Ethynediyl-Bridged Bis(silylene) Dinuclear Complexes of Tungsten and Molybdenum ORGANOMETALLICS, 30, 17, 4515-4531 ORGANOMETALLICS, 30, 17, 4515-4531 ORGANOMETALLICS, 30, 17, 4515-4531 2011/09 Refereed English Research paper(scientific journal) Disclose to all
Naoto Shibata, Hirofumi Sato, Shigeyoshi Sakaki, Yuji Sugita Naoto Shibata, Hirofumi Sato, Shigeyoshi Sakaki, Yuji Sugita Naoto Shibata, Hirofumi Sato, Shigeyoshi Sakaki, Yuji Sugita Theoretical Study of Magnesium Fluoride in Aqueous Solution Theoretical Study of Magnesium Fluoride in Aqueous Solution Theoretical Study of Magnesium Fluoride in Aqueous Solution JOURNAL OF PHYSICAL CHEMISTRY B, 115, 35, 10553-10559 JOURNAL OF PHYSICAL CHEMISTRY B, 115, 35, 10553-10559 JOURNAL OF PHYSICAL CHEMISTRY B, 115, 35, 10553-10559 2011/09 Refereed English Research paper(scientific journal) Disclose to all
Hideo Ando, Yoshihide Nakao, Hirofumi Sato, Masaaki Ohba, Susumu Kitagawa, Shigeyoshi Sakaki Hideo Ando, Yoshihide Nakao, Hirofumi Sato, Masaaki Ohba, Susumu Kitagawa, Shigeyoshi Sakaki Hideo Ando, Yoshihide Nakao, Hirofumi Sato, Masaaki Ohba, Susumu Kitagawa, Shigeyoshi Sakaki Theoretical study on high-spin to low-spin transition of {Fe(pyrazine)[Pt(CN)(4)]}: Guest-induced entropy decrease Theoretical study on high-spin to low-spin transition of {Fe(pyrazine)[Pt(CN)(4)]}: Guest-induced entropy decrease Theoretical study on high-spin to low-spin transition of {Fe(pyrazine)[Pt(CN)(4)]}: Guest-induced entropy decrease CHEMICAL PHYSICS LETTERS, 511, 4-6, 399-404 CHEMICAL PHYSICS LETTERS, 511, 4-6, 399-404 CHEMICAL PHYSICS LETTERS, 511, 4-6, 399-404 2011/08 Refereed English Research paper(scientific journal) Disclose to all
Atsushi Ikeda, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Atsushi Ikeda, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Atsushi Ikeda, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki A resonance theory consistent with Mulliken-population concept A resonance theory consistent with Mulliken-population concept A resonance theory consistent with Mulliken-population concept CHEMICAL PHYSICS LETTERS, 505, 4-6, 148-153 CHEMICAL PHYSICS LETTERS, 505, 4-6, 148-153 CHEMICAL PHYSICS LETTERS, 505, 4-6, 148-153 2011/03 Refereed English Research paper(scientific journal) Disclose to all
Nobuyoshi Umeda, Koji Hirano, Tetsuya Satoh, Naoto Shibata, Hirofumi Sato, Masahiro Miura Nobuyoshi Umeda, Koji Hirano, Tetsuya Satoh, Naoto Shibata, Hirofumi Sato, Masahiro Miura Nobuyoshi Umeda, Koji Hirano, Tetsuya Satoh, Naoto Shibata, Hirofumi Sato, Masahiro Miura Rhodium-Catalyzed Oxidative 1:1, 1:2, and 1:4 Coupling Reactions of Phenylazoles with Internal Alkynes through the Regioselective Cleavages of Multiple C-H Bonds Rhodium-Catalyzed Oxidative 1:1, 1:2, and 1:4 Coupling Reactions of Phenylazoles with Internal Alkynes through the Regioselective Cleavages of Multiple C-H Bonds Rhodium-Catalyzed Oxidative 1:1, 1:2, and 1:4 Coupling Reactions of Phenylazoles with Internal Alkynes through the Regioselective Cleavages of Multiple C-H Bonds JOURNAL OF ORGANIC CHEMISTRY, 76, 1, 13-24 JOURNAL OF ORGANIC CHEMISTRY, 76, 1, 13-24 JOURNAL OF ORGANIC CHEMISTRY, 76, 1, 13-24 2011/01 Refereed English Research paper(scientific journal) Disclose to all
Leonardo M. da Costa, Seigo Hayaki, Stanislav R. Stoyanov, Sergey Gusarov, Xiaoli Tan, Murray R. Gray, Jeffrey M. Stryker, Rik Tykwinski, J. Walkimar de M. Carneiro, Hirofumi Sato, Peter R. Seidl, Andriy Kovalenko Leonardo M. da Costa, Seigo Hayaki, Stanislav R. Stoyanov, Sergey Gusarov, Xiaoli Tan, Murray R. Gray, Jeffrey M. Stryker, Rik Tykwinski, J. Walkimar de M. Carneiro, Hirofumi Sato, Peter R. Seidl, Andriy Kovalenko Leonardo M. da Costa, Seigo Hayaki, Stanislav R. Stoyanov, Sergey Gusarov, Xiaoli Tan, Murray R. Gray, Jeffrey M. Stryker, Rik Tykwinski, J. Walkimar de M. Carneiro, Hirofumi Sato, Peter R. Seidl, Andriy Kovalenko 3D-RISM-KH molecular theory of solvation and density functional theory investigation of the role of water in the aggregation of model asphaltenes 3D-RISM-KH molecular theory of solvation and density functional theory investigation of the role of water in the aggregation of model asphaltenes 3D-RISM-KH molecular theory of solvation and density functional theory investigation of the role of water in the aggregation of model asphaltenes PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 11, 3922-3934 PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 11, 3922-3934 PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 11, 3922-3934 2011 Refereed English Research paper(scientific journal) Disclose to all
Daisuke Yokogawa, Kohei Ono, Hirofumi Sato, Shigeyoshi Sakaki Daisuke Yokogawa, Kohei Ono, Hirofumi Sato, Shigeyoshi Sakaki Daisuke Yokogawa, Kohei Ono, Hirofumi Sato, Shigeyoshi Sakaki Theoretical study on aquation reaction of cis-platin complex: RISM-SCF-SEDD, a hybrid approach of accurate quantum chemical method and statistical mechanics Theoretical study on aquation reaction of cis-platin complex: RISM-SCF-SEDD, a hybrid approach of accurate quantum chemical method and statistical mechanics Theoretical study on aquation reaction of cis-platin complex: RISM-SCF-SEDD, a hybrid approach of accurate quantum chemical method and statistical mechanics DALTON TRANSACTIONS, 40, 42, 11125-11130 DALTON TRANSACTIONS, 40, 42, 11125-11130 DALTON TRANSACTIONS, 40, 42, 11125-11130 2011 Refereed English Research paper(scientific journal) Disclose to all
Hirofumi Sato, Chisa Kikumori, Shigeyoshi Sakaki Hirofumi Sato, Chisa Kikumori, Shigeyoshi Sakaki Hirofumi Sato, Chisa Kikumori, Shigeyoshi Sakaki Solvation structure of coronene-transition metal complex: a RISM-SCF study Solvation structure of coronene-transition metal complex: a RISM-SCF study Solvation structure of coronene-transition metal complex: a RISM-SCF study PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 1, 309-313 PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 1, 309-313 PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 1, 309-313 2011 Refereed English Research paper(scientific journal) Disclose to all
Takashi Hosoya, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Takashi Hosoya, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Takashi Hosoya, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Theoretical Study of 1,6-Anhydrosugar Formation from Phenyl D-Glucosides under Basic Condition: Reasons for Higher Reactivity of {\beta}-Anomer Theoretical Study of 1,6-Anhydrosugar Formation from Phenyl D-Glucosides under Basic Condition: Reasons for Higher Reactivity of {\beta}-Anomer Theoretical Study of 1,6-Anhydrosugar Formation from Phenyl D-Glucosides under Basic Condition: Reasons for Higher Reactivity of {\beta}-Anomer JOURNAL OF ORGANIC CHEMISTRY, 75, 24, 8400-8409 JOURNAL OF ORGANIC CHEMISTRY, 75, 24, 8400-8409 JOURNAL OF ORGANIC CHEMISTRY, 75, 24, 8400-8409 2010/12 Refereed English Research paper(scientific journal) Disclose to all
Mausumi Ray, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki, Takahito Watanabe, Hisako Hashimoto, Hiromi Tobita Mausumi Ray, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki, Takahito Watanabe, Hisako Hashimoto, Hiromi Tobita Mausumi Ray, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki, Takahito Watanabe, Hisako Hashimoto, Hiromi Tobita Experimental and Theoretical Study of a Tungsten Dihydride Silyl Complex: New Insight into Its Bonding Nature and Fluxional Behavior Experimental and Theoretical Study of a Tungsten Dihydride Silyl Complex: New Insight into Its Bonding Nature and Fluxional Behavior Experimental and Theoretical Study of a Tungsten Dihydride Silyl Complex: New Insight into Its Bonding Nature and Fluxional Behavior ORGANOMETALLICS, 29, 23, 6267-6281 ORGANOMETALLICS, 29, 23, 6267-6281 ORGANOMETALLICS, 29, 23, 6267-6281 2010/12 Refereed English Research paper(scientific journal) Disclose to all
Viwat Vchirawongkwin, Hirofumi Sato, Shigeyoshi Sakaki Viwat Vchirawongkwin, Hirofumi Sato, Shigeyoshi Sakaki Viwat Vchirawongkwin, Hirofumi Sato, Shigeyoshi Sakaki RISM-SCF-SEDD Study on the Symmetry Breaking of Carbonate and Nitrate Anions in Aqueous Solution RISM-SCF-SEDD Study on the Symmetry Breaking of Carbonate and Nitrate Anions in Aqueous Solution RISM-SCF-SEDD Study on the Symmetry Breaking of Carbonate and Nitrate Anions in Aqueous Solution JOURNAL OF PHYSICAL CHEMISTRY B, 114, 32, 10513-10519 JOURNAL OF PHYSICAL CHEMISTRY B, 114, 32, 10513-10519 JOURNAL OF PHYSICAL CHEMISTRY B, 114, 32, 10513-10519 2010/08 Refereed English Research paper(scientific journal) Disclose to all
Kenji Hirano, Daisuke Yokogawa, Hirofumi Sato, Shigeyoshi Sakaki Kenji Hirano, Daisuke Yokogawa, Hirofumi Sato, Shigeyoshi Sakaki Kenji Hirano, Daisuke Yokogawa, Hirofumi Sato, Shigeyoshi Sakaki An Analysis of 3D Solvation Structure in Biomolecules: Application to Coiled Coil Serine and Bacteriorhodopsin An Analysis of 3D Solvation Structure in Biomolecules: Application to Coiled Coil Serine and Bacteriorhodopsin An Analysis of 3D Solvation Structure in Biomolecules: Application to Coiled Coil Serine and Bacteriorhodopsin JOURNAL OF PHYSICAL CHEMISTRY B, 114, 23, 7935-7941 JOURNAL OF PHYSICAL CHEMISTRY B, 114, 23, 7935-7941 JOURNAL OF PHYSICAL CHEMISTRY B, 114, 23, 7935-7941 2010/06 Refereed English Research paper(scientific journal) Disclose to all
Hirofumi Sato, Shigeyoshi Sakaki, Yousuke Sakamoto, Masahiro Kawasaki Hirofumi Sato, Shigeyoshi Sakaki, Yousuke Sakamoto, Masahiro Kawasaki Hirofumi Sato, Shigeyoshi Sakaki, Yousuke Sakamoto, Masahiro Kawasaki Effective Interaction Energies for Weakly Bound Dimers at Room Temperature: (H_{2}O)_{2}, (N_{2}O)_{2}, (CO_{2})_{2}, and (HCHO)_{2} Effective Interaction Energies for Weakly Bound Dimers at Room Temperature: (H_{2}O)_{2}, (N_{2}O)_{2}, (CO_{2})_{2}, and (HCHO)_{2} Effective Interaction Energies for Weakly Bound Dimers at Room Temperature: (H_{2}O)_{2}, (N_{2}O)_{2}, (CO_{2})_{2}, and (HCHO)_{2} CHEMISTRY LETTERS, 39, 3, 296-297 CHEMISTRY LETTERS, 39, 3, 296-297 CHEMISTRY LETTERS, 39, 3, 296-297 2010/03 Refereed English Research paper(scientific journal) Disclose to all
Daisuke Yokogawa, Hirofumi Sato, Shigeyoshi Sakaki Daisuke Yokogawa, Hirofumi Sato, Shigeyoshi Sakaki Daisuke Yokogawa, Hirofumi Sato, Shigeyoshi Sakaki An integral equation theory for structural fluctuation in molecular liquid An integral equation theory for structural fluctuation in molecular liquid An integral equation theory for structural fluctuation in molecular liquid CHEMICAL PHYSICS LETTERS, 487, 4-6, 241-245 CHEMICAL PHYSICS LETTERS, 487, 4-6, 241-245 CHEMICAL PHYSICS LETTERS, 487, 4-6, 241-245 2010/03 Refereed English Research paper(scientific journal) Disclose to all
Noriaki Ochi, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Noriaki Ochi, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Noriaki Ochi, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki \{2+2\} Cycloaddition of Alkyne with Titanium-Imido Complex: Theoretical Study of Determining Factor of Reactivity and Regioselectivity \{2+2\} Cycloaddition of Alkyne with Titanium-Imido Complex: Theoretical Study of Determining Factor of Reactivity and Regioselectivity \{2+2\} Cycloaddition of Alkyne with Titanium-Imido Complex: Theoretical Study of Determining Factor of Reactivity and Regioselectivity JOURNAL OF PHYSICAL CHEMISTRY A, 114, 1, 659-665 JOURNAL OF PHYSICAL CHEMISTRY A, 114, 1, 659-665 JOURNAL OF PHYSICAL CHEMISTRY A, 114, 1, 659-665 2010/01 Refereed English Research paper(scientific journal) Disclose to all
Daisuke Yokogawa, Hirofumi Sato, Shigeyoshi Sakaki, Yoshifumi Kimura Daisuke Yokogawa, Hirofumi Sato, Shigeyoshi Sakaki, Yoshifumi Kimura Daisuke Yokogawa, Hirofumi Sato, Shigeyoshi Sakaki, Yoshifumi Kimura Aqueous Solvation of p-Aminobenzonitrile in the Excited States: A Molecular Level Theory on Density Dependence Aqueous Solvation of p-Aminobenzonitrile in the Excited States: A Molecular Level Theory on Density Dependence Aqueous Solvation of p-Aminobenzonitrile in the Excited States: A Molecular Level Theory on Density Dependence JOURNAL OF PHYSICAL CHEMISTRY B, 114, 2, 910-914 JOURNAL OF PHYSICAL CHEMISTRY B, 114, 2, 910-914 JOURNAL OF PHYSICAL CHEMISTRY B, 114, 2, 910-914 2010/01 Refereed English Research paper(scientific journal) Disclose to all
Seigo Hayaki, Kentaro Kido, Hirofumi Sato, Shigeyoshi Sakaki Seigo Hayaki, Kentaro Kido, Hirofumi Sato, Shigeyoshi Sakaki Seigo Hayaki, Kentaro Kido, Hirofumi Sato, Shigeyoshi Sakaki Ab initio study on S_{N}2 reaction of methyl p-nitrobenzenesulfonate and chloride anion in [mmim][PF_{6}] Ab initio study on S_{N}2 reaction of methyl p-nitrobenzenesulfonate and chloride anion in [mmim][PF_{6}] Ab initio study on S_{N}2 reaction of methyl p-nitrobenzenesulfonate and chloride anion in [mmim][PF_{6}] PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 12, 8, 1822-1826 PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 12, 8, 1822-1826 PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 12, 8, 1822-1826 2010 Refereed English Research paper(scientific journal) Disclose to all
Hideo Ando, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Hideo Ando, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Hideo Ando, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Comparison of electronic structures and light-induced excited spin state trapping between [Fe(2-picolylamine)_{3}]^{2+} and its iron(III) analogue Comparison of electronic structures and light-induced excited spin state trapping between [Fe(2-picolylamine)_{3}]^{2+} and its iron(III) analogue Comparison of electronic structures and light-induced excited spin state trapping between [Fe(2-picolylamine)_{3}]^{2+} and its iron(III) analogue DALTON TRANSACTIONS, 39, 7, 1836-1845 DALTON TRANSACTIONS, 39, 7, 1836-1845 DALTON TRANSACTIONS, 39, 7, 1836-1845 2010 Refereed English Research paper(scientific journal) Disclose to all
Atsushi Ishikawa, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Atsushi Ishikawa, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Atsushi Ishikawa, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Pd(II)-promoted direct cross-coupling reaction of arenes via highly regioselective aromatic C-H activation: a theoretical study Pd(II)-promoted direct cross-coupling reaction of arenes via highly regioselective aromatic C-H activation: a theoretical study Pd(II)-promoted direct cross-coupling reaction of arenes via highly regioselective aromatic C-H activation: a theoretical study DALTON TRANSACTIONS, 39, 13, 3279-3289 DALTON TRANSACTIONS, 39, 13, 3279-3289 DALTON TRANSACTIONS, 39, 13, 3279-3289 2010 Refereed English Research paper(scientific journal) Disclose to all
Shigeyoshi Sakaki, Yu-Ya Ohnishi, Hirofumi Sato Shigeyoshi Sakaki, Yu-Ya Ohnishi, Hirofumi Sato Shigeyoshi Sakaki, Yu-Ya Ohnishi, Hirofumi Sato Theoretical and Computational Studies of Organometallic Reactions: Successful or Not? Theoretical and Computational Studies of Organometallic Reactions: Successful or Not? Theoretical and Computational Studies of Organometallic Reactions: Successful or Not? CHEMICAL RECORD, 10, 1, 29-45 CHEMICAL RECORD, 10, 1, 29-45 CHEMICAL RECORD, 10, 1, 29-45 2010 Refereed English Research paper(scientific journal) Disclose to all
Daisuke Yokogawa, Hirofumi Sato, Sergey Gusarov, Andriy Kovalenko Daisuke Yokogawa, Hirofumi Sato, Sergey Gusarov, Andriy Kovalenko Daisuke Yokogawa, Hirofumi Sato, Sergey Gusarov, Andriy Kovalenko Development of additive isotropic site potential for exchange-repulsion energy, based on intermolecular perturbation theory Development of additive isotropic site potential for exchange-repulsion energy, based on intermolecular perturbation theory Development of additive isotropic site potential for exchange-repulsion energy, based on intermolecular perturbation theory CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 87, 12, 1727-1732 CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 87, 12, 1727-1732 CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 87, 12, 1727-1732 2009/12 Refereed English Research paper(scientific journal) Disclose to all
Daisuke Yokogawa, Hirofumi Sato, Shigeyoshi Sakaki Daisuke Yokogawa, Hirofumi Sato, Shigeyoshi Sakaki Daisuke Yokogawa, Hirofumi Sato, Shigeyoshi Sakaki Analytical energy gradient for reference interaction site model self-consistent field explicitly including spatial electron density distribution Analytical energy gradient for reference interaction site model self-consistent field explicitly including spatial electron density distribution Analytical energy gradient for reference interaction site model self-consistent field explicitly including spatial electron density distribution The Journal of Chemical Physics, 131, 21, 214504 The Journal of Chemical Physics, 131, 21, 214504 The Journal of Chemical Physics, 131, 21, 214504 2009/12 Refereed English Research paper(scientific journal) Disclose to all
Noriaki Ochi, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Noriaki Ochi, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Noriaki Ochi, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Theoretical prediction of O-H, Si-H, and Si-C Sigma-bond activation reactions by titanium(IV)-imido complex Theoretical prediction of O-H, Si-H, and Si-C Sigma-bond activation reactions by titanium(IV)-imido complex Theoretical prediction of O-H, Si-H, and Si-C Sigma-bond activation reactions by titanium(IV)-imido complex CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 87, 10, 1415-1424 CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 87, 10, 1415-1424 CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 87, 10, 1415-1424 2009/10 Refereed English Research paper(scientific journal) Disclose to all
Naoki Nakatani, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Naoki Nakatani, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Naoki Nakatani, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Theoretical Study of the Iron Sulfur Cluster-free Hydrogenase (Hmd): What is the Active Center of Hmd? Theoretical Study of the Iron Sulfur Cluster-free Hydrogenase (Hmd): What is the Active Center of Hmd? Theoretical Study of the Iron Sulfur Cluster-free Hydrogenase (Hmd): What is the Active Center of Hmd? CHEMISTRY LETTERS, 38, 10, 958-959 CHEMISTRY LETTERS, 38, 10, 958-959 CHEMISTRY LETTERS, 38, 10, 958-959 2009/10 Refereed English Research paper(scientific journal) Disclose to all
Takashi Hosoya, Yoshihide Nakao, hirofumi Sato, Haruo Kawamoto, Shigeyoshi Sakaki Takashi Hosoya, Yoshihide Nakao, hirofumi Sato, Haruo Kawamoto, Shigeyoshi Sakaki Takashi Hosoya, Yoshihide Nakao, hirofumi Sato, Haruo Kawamoto, Shigeyoshi Sakaki Thermal Degradation of Methyl ¥beta-D-Glucoside. A Theoretical Study of Plausible Reaction Mechanisms Thermal Degradation of Methyl ¥beta-D-Glucoside. A Theoretical Study of Plausible Reaction Mechanisms Thermal Degradation of Methyl ¥beta-D-Glucoside. A Theoretical Study of Plausible Reaction Mechanisms JOURNAL OF ORGANIC CHEMISTRY, 74.0, 17, 6891-6894 JOURNAL OF ORGANIC CHEMISTRY, 74.0, 17, 6891-6894 JOURNAL OF ORGANIC CHEMISTRY, 74.0, 17, 6891-6894 2009/09 English Research paper(scientific journal) Disclose to all
Noriaki Ochi, Yoshihide Nakao, Hirofumi Sato, Yoshihiro Matano, Hiroshi Imahori, Shigeyoshi Sakaki Noriaki Ochi, Yoshihide Nakao, Hirofumi Sato, Yoshihiro Matano, Hiroshi Imahori, Shigeyoshi Sakaki Noriaki Ochi, Yoshihide Nakao, Hirofumi Sato, Yoshihiro Matano, Hiroshi Imahori, Shigeyoshi Sakaki New Palladium(II) Complex of P,S-Containing Hybrid Calixphyrin. Theoretical Study of Electronic Structure and Reactivity for Oxidative Addition New Palladium(II) Complex of P,S-Containing Hybrid Calixphyrin. Theoretical Study of Electronic Structure and Reactivity for Oxidative Addition New Palladium(II) Complex of P,S-Containing Hybrid Calixphyrin. Theoretical Study of Electronic Structure and Reactivity for Oxidative Addition JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 131, 31, 10955-10963 JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 131, 31, 10955-10963 JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 131, 31, 10955-10963 2009/08 Refereed English Research paper(scientific journal) Disclose to all
Daisuke Yokogawa, Hirofumi Sato, Shigeyoshi Sakaki Daisuke Yokogawa, Hirofumi Sato, Shigeyoshi Sakaki Daisuke Yokogawa, Hirofumi Sato, Shigeyoshi Sakaki The position of water molecules in Bacteriorhodopsin: A three-dimensional distribution function study The position of water molecules in Bacteriorhodopsin: A three-dimensional distribution function study The position of water molecules in Bacteriorhodopsin: A three-dimensional distribution function study JOURNAL OF MOLECULAR LIQUIDS, 147, 1-2, 112-116 JOURNAL OF MOLECULAR LIQUIDS, 147, 1-2, 112-116 JOURNAL OF MOLECULAR LIQUIDS, 147, 1-2, 112-116 2009/07 Refereed English Research paper(scientific journal) Disclose to all
Kentaro Kido, hirofumi Sato, Shigeyoshi Sakaki Kentaro Kido, hirofumi Sato, Shigeyoshi Sakaki Kentaro Kido, hirofumi Sato, Shigeyoshi Sakaki First Principle Theory for pKa Prediction at Molecular Level: pH Effects Based on Explicit Solvent Model First Principle Theory for pKa Prediction at Molecular Level: pH Effects Based on Explicit Solvent Model First Principle Theory for pKa Prediction at Molecular Level: pH Effects Based on Explicit Solvent Model JOURNAL OF PHYSICAL CHEMISTRY B, 113, 30, 10509-10514 JOURNAL OF PHYSICAL CHEMISTRY B, 113, 30, 10509-10514 JOURNAL OF PHYSICAL CHEMISTRY B, 113, 30, 10509-10514 2009/07 Refereed English Research paper(scientific journal) Disclose to all
Atsushi Ishikawa, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Atsushi Ishikawa, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Atsushi Ishikawa, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Oxygen Atom Transfer Reactions of Iridium and Osmium Complexes: Theoretical Study of Characteristic Features and Significantly Large Differences Between These Two Complexes Oxygen Atom Transfer Reactions of Iridium and Osmium Complexes: Theoretical Study of Characteristic Features and Significantly Large Differences Between These Two Complexes Oxygen Atom Transfer Reactions of Iridium and Osmium Complexes: Theoretical Study of Characteristic Features and Significantly Large Differences Between These Two Complexes INORGANIC CHEMISTRY, 48, 17, 8154-8163 INORGANIC CHEMISTRY, 48, 17, 8154-8163 INORGANIC CHEMISTRY, 48, 17, 8154-8163 2009/07 Refereed English Research paper(scientific journal) Disclose to all
Atsushi Ikeda, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Atsushi Ikeda, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Atsushi Ikeda, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Generalization of the New Resonance Theory: Second Quantization Operator, Localization Scheme, and Basis Set Generalization of the New Resonance Theory: Second Quantization Operator, Localization Scheme, and Basis Set Generalization of the New Resonance Theory: Second Quantization Operator, Localization Scheme, and Basis Set JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5, 7, 1741-1748 JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5, 7, 1741-1748 JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5, 7, 1741-1748 2009/07 Refereed English Research paper(scientific journal) Disclose to all
Kenji Iida, Daisuke Yokogawa, Atsushi Ikeda, Hirofumi Sato, Shigeyoshi Sakaki Kenji Iida, Daisuke Yokogawa, Atsushi Ikeda, Hirofumi Sato, Shigeyoshi Sakaki Kenji Iida, Daisuke Yokogawa, Atsushi Ikeda, Hirofumi Sato, Shigeyoshi Sakaki Carbon dioxide capture at the molecular level Carbon dioxide capture at the molecular level Carbon dioxide capture at the molecular level PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11, 38, 8556-8559 PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11, 38, 8556-8559 PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11, 38, 8556-8559 2009/07 Refereed English Research paper(scientific journal) Disclose to all
Seigo Hayaki, Hirofumi Sato, Shigeyoshi Sakaki Seigo Hayaki, Hirofumi Sato, Shigeyoshi Sakaki Seigo Hayaki, Hirofumi Sato, Shigeyoshi Sakaki A theoretical study of the liquid structure of nitromethane with RISM method A theoretical study of the liquid structure of nitromethane with RISM method A theoretical study of the liquid structure of nitromethane with RISM method JOURNAL OF MOLECULAR LIQUIDS, 147.0, 1-2, 9-12 JOURNAL OF MOLECULAR LIQUIDS, 147.0, 1-2, 9-12 JOURNAL OF MOLECULAR LIQUIDS, 147.0, 1-2, 9-12 2009/07 Refereed English Research paper(scientific journal) Disclose to all
Seigo Hayaki, Kentaro Kido, Daisuke Yokogawa, Hirofumi Sato, Shigeyoshi Sakaki Seigo Hayaki, Kentaro Kido, Daisuke Yokogawa, Hirofumi Sato, Shigeyoshi Sakaki Seigo Hayaki, Kentaro Kido, Daisuke Yokogawa, Hirofumi Sato, Shigeyoshi Sakaki A Theoretical Analysis of a Diels-Alder Reaction in Ionic Liquids A Theoretical Analysis of a Diels-Alder Reaction in Ionic Liquids A Theoretical Analysis of a Diels-Alder Reaction in Ionic Liquids JOURNAL OF PHYSICAL CHEMISTRY B, 113.0, 24, 8227-8230 JOURNAL OF PHYSICAL CHEMISTRY B, 113.0, 24, 8227-8230 JOURNAL OF PHYSICAL CHEMISTRY B, 113.0, 24, 8227-8230 2009/06 Refereed English Research paper(scientific journal) Disclose to all
Naoki Nakatani, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Naoki Nakatani, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Naoki Nakatani, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Theoretical Study of Dioxygen Binding Process in Iron(III) Catechol Dioxygenase: \ldquo Oxygen Activation\rdquo vs \ldquo Substrate Activation\rdquo Theoretical Study of Dioxygen Binding Process in Iron(III) Catechol Dioxygenase: \ldquo Oxygen Activation\rdquo vs \ldquo Substrate Activation\rdquo Theoretical Study of Dioxygen Binding Process in Iron(III) Catechol Dioxygenase: \ldquo Oxygen Activation\rdquo vs \ldquo Substrate Activation\rdquo JOURNAL OF PHYSICAL CHEMISTRY B, 113, 14, 4826-4836 JOURNAL OF PHYSICAL CHEMISTRY B, 113, 14, 4826-4836 JOURNAL OF PHYSICAL CHEMISTRY B, 113, 14, 4826-4836 2009/04 Refereed English Research paper(scientific journal) Disclose to all
Koji Osawa, Takuya Hamamoto, Tomotsumi Fujisawa, Masahide Terazima, Hirofumi Sato, Yoshifumi Kimura Koji Osawa, Takuya Hamamoto, Tomotsumi Fujisawa, Masahide Terazima, Hirofumi Sato, Yoshifumi Kimura Koji Osawa, Takuya Hamamoto, Tomotsumi Fujisawa, Masahide Terazima, Hirofumi Sato, Yoshifumi Kimura Raman Spectroscopic Study on the Solvation of p-Aminobenzonitrile in Supercritical Water and Methanol Raman Spectroscopic Study on the Solvation of p-Aminobenzonitrile in Supercritical Water and Methanol Raman Spectroscopic Study on the Solvation of p-Aminobenzonitrile in Supercritical Water and Methanol JOURNAL OF PHYSICAL CHEMISTRY A, 113, 13, 3143-3154 JOURNAL OF PHYSICAL CHEMISTRY A, 113, 13, 3143-3154 JOURNAL OF PHYSICAL CHEMISTRY A, 113, 13, 3143-3154 2009/04 Refereed English Research paper(scientific journal) Disclose to all
Yu-ya Ohnishi, Yoshihide Nakao, Hirofumi Sato, Yoshiaki Nakao, Tamejiro Hiyama, Shigeyoshi Sakaki Yu-ya Ohnishi, Yoshihide Nakao, Hirofumi Sato, Yoshiaki Nakao, Tamejiro Hiyama, Shigeyoshi Sakaki Yu-ya Ohnishi, Yoshihide Nakao, Hirofumi Sato, Yoshiaki Nakao, Tamejiro Hiyama, Shigeyoshi Sakaki A Theoretical Study of Nickel(0)-Catalyzed Phenylcyanation of Alkynes. Reaction Mechanism and Regioselectivity A Theoretical Study of Nickel(0)-Catalyzed Phenylcyanation of Alkynes. Reaction Mechanism and Regioselectivity A Theoretical Study of Nickel(0)-Catalyzed Phenylcyanation of Alkynes. Reaction Mechanism and Regioselectivity ORGANOMETALLICS, 28, 8, 2583-2594 ORGANOMETALLICS, 28, 8, 2583-2594 ORGANOMETALLICS, 28, 8, 2583-2594 2009/04 Refereed English Research paper(scientific journal) Disclose to all
Daisuke Yokogawa, Hirofumi Sato, Takashi Imai, Shigeyoshi Sakaki Daisuke Yokogawa, Hirofumi Sato, Takashi Imai, Shigeyoshi Sakaki Daisuke Yokogawa, Hirofumi Sato, Takashi Imai, Shigeyoshi Sakaki A highly parallelizable integral equation theory for three dimensional solvent distribution function: Application to biomolecules A highly parallelizable integral equation theory for three dimensional solvent distribution function: Application to biomolecules A highly parallelizable integral equation theory for three dimensional solvent distribution function: Application to biomolecules The Journal of Chemical Physics, 130, 6, 064111 The Journal of Chemical Physics, 130, 6, 064111 The Journal of Chemical Physics, 130, 6, 064111 2009/02 Refereed English Research paper(scientific journal) Disclose to all
Kenji Iida, Daisuke Yokogawa, Hirofumi Sato, Shigeyoshi Sakaki Kenji Iida, Daisuke Yokogawa, Hirofumi Sato, Shigeyoshi Sakaki Kenji Iida, Daisuke Yokogawa, Hirofumi Sato, Shigeyoshi Sakaki A systematic understanding of orbital energy shift in polar solvent A systematic understanding of orbital energy shift in polar solvent A systematic understanding of orbital energy shift in polar solvent JOURNAL OF CHEMICAL PHYSICS, 130, 4, 044107 JOURNAL OF CHEMICAL PHYSICS, 130, 4, 044107 JOURNAL OF CHEMICAL PHYSICS, 130, 4, 044107 2009/01 Refereed English Research paper(scientific journal) Disclose to all
Mausumi Ray, Yoshihide Nakao, Hirofumi Sato, Hiroyuki Sakaba, Shigeyoshi Sakaki Mausumi Ray, Yoshihide Nakao, Hirofumi Sato, Hiroyuki Sakaba, Shigeyoshi Sakaki Mausumi Ray, Yoshihide Nakao, Hirofumi Sato, Hiroyuki Sakaba, Shigeyoshi Sakaki How to Stabilize \eta^{3}-Silapropargyl/Alkynylsilyl Complex of [CpL_{2}M]^{+}(L = CO, PMe_{3}, or PF_{3} and M = W or Mo): Theoretical Prediction How to Stabilize \eta^{3}-Silapropargyl/Alkynylsilyl Complex of [CpL_{2}M]^{+}(L = CO, PMe_{3}, or PF_{3} and M = W or Mo): Theoretical Prediction How to Stabilize \eta^{3}-Silapropargyl/Alkynylsilyl Complex of [CpL_{2}M]^{+}(L = CO, PMe_{3}, or PF_{3} and M = W or Mo): Theoretical Prediction ORGANOMETALLICS, 28, 1, 65-73 ORGANOMETALLICS, 28, 1, 65-73 ORGANOMETALLICS, 28, 1, 65-73 2009/01 Refereed English Research paper(scientific journal) Disclose to all
Akihiro Sugiyama, YuYa Ohnishi, Mayu Nakaoka, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki, Yoshiaki Nakao, Tamejiro Hiyama Akihiro Sugiyama, YuYa Ohnishi, Mayu Nakaoka, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki, Yoshiaki Nakao, Tamejiro Hiyama Akihiro Sugiyama, YuYa Ohnishi, Mayu Nakaoka, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki, Yoshiaki Nakao, Tamejiro Hiyama Why does fluoride anion accelerate transmetalation between vinylsilane and palladium(II)-vinyl complex? Theoretical study Why does fluoride anion accelerate transmetalation between vinylsilane and palladium(II)-vinyl complex? Theoretical study Why does fluoride anion accelerate transmetalation between vinylsilane and palladium(II)-vinyl complex? Theoretical study JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 130, 39, 12975-12985 JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 130, 39, 12975-12985 JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 130, 39, 12975-12985 2008/10 Refereed English Research paper(scientific journal) Disclose to all
Seigo Hayaki, Daisuke Yokogawa, Hirofumi Sato, Shigeyoshi Sakaki Seigo Hayaki, Daisuke Yokogawa, Hirofumi Sato, Shigeyoshi Sakaki Seigo Hayaki, Daisuke Yokogawa, Hirofumi Sato, Shigeyoshi Sakaki Solvation effects in oxidative addition reaction of Methyliodide to Pt( II) complex: A theoretical study with RISM-SCF method Solvation effects in oxidative addition reaction of Methyliodide to Pt( II) complex: A theoretical study with RISM-SCF method Solvation effects in oxidative addition reaction of Methyliodide to Pt( II) complex: A theoretical study with RISM-SCF method CHEMICAL PHYSICS LETTERS, 458, 4-6, 329-332 CHEMICAL PHYSICS LETTERS, 458, 4-6, 329-332 CHEMICAL PHYSICS LETTERS, 458, 4-6, 329-332 2008/06 Refereed English Research paper(scientific journal) Disclose to all
YuYa Ohnishi, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki YuYa Ohnishi, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki YuYa Ohnishi, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Frontier orbital consistent quantum capping potential (FOC-QCP) for bulky ligand of transition metal complexes Frontier orbital consistent quantum capping potential (FOC-QCP) for bulky ligand of transition metal complexes Frontier orbital consistent quantum capping potential (FOC-QCP) for bulky ligand of transition metal complexes JOURNAL OF PHYSICAL CHEMISTRY A, 112, 9, 1946-1955 JOURNAL OF PHYSICAL CHEMISTRY A, 112, 9, 1946-1955 JOURNAL OF PHYSICAL CHEMISTRY A, 112, 9, 1946-1955 2008/03 Refereed English Research paper(scientific journal) Disclose to all
Hirofumi Sato, Shigeyoshi Sakaki Hirofumi Sato, Shigeyoshi Sakaki Hirofumi Sato, Shigeyoshi Sakaki Reply to 'Comment on 'A new population analysis: Dipole-moment-conserving charge-set' by H. Sato and S. Sakaki [Chem. Phys. Lett. 434 (2007) 165] Reply to 'Comment on 'A new population analysis: Dipole-moment-conserving charge-set' by H. Sato and S. Sakaki [Chem. Phys. Lett. 434 (2007) 165] Reply to 'Comment on 'A new population analysis: Dipole-moment-conserving charge-set' by H. Sato and S. Sakaki [Chem. Phys. Lett. 434 (2007) 165] CHEMICAL PHYSICS LETTERS, 451, 1-3, 171-174 CHEMICAL PHYSICS LETTERS, 451, 1-3, 171-174 CHEMICAL PHYSICS LETTERS, 451, 1-3, 171-174 2008/01 Refereed English Research paper(scientific journal) Disclose to all
Hirofumi Sato, Ippei Kawamoto, Daisuke Yokogawa, Shigeyoshi Sakaki Hirofumi Sato, Ippei Kawamoto, Daisuke Yokogawa, Shigeyoshi Sakaki Hirofumi Sato, Ippei Kawamoto, Daisuke Yokogawa, Shigeyoshi Sakaki Electronic structure and solvation structure of [Ru(CN)6]4-/3- in aqueous solution: A RISM-SCF study Electronic structure and solvation structure of [Ru(CN)6]4-/3- in aqueous solution: A RISM-SCF study Electronic structure and solvation structure of [Ru(CN)6]4-/3- in aqueous solution: A RISM-SCF study JOURNAL OF MOLECULAR LIQUIDS, 136, 3, 194-198 JOURNAL OF MOLECULAR LIQUIDS, 136, 3, 194-198 JOURNAL OF MOLECULAR LIQUIDS, 136, 3, 194-198 2007/12 Refereed English Research paper(scientific journal) Disclose to all
Atsushi Ikeda, Daisuke Yokogawa, Hirofumi Sato, Shigeyoshi Sakaki Atsushi Ikeda, Daisuke Yokogawa, Hirofumi Sato, Shigeyoshi Sakaki Atsushi Ikeda, Daisuke Yokogawa, Hirofumi Sato, Shigeyoshi Sakaki Solvation effect on the lnteraction between sodium and chloride lons in aqueous solution: An analysis based on the new resonance theory Solvation effect on the lnteraction between sodium and chloride lons in aqueous solution: An analysis based on the new resonance theory Solvation effect on the lnteraction between sodium and chloride lons in aqueous solution: An analysis based on the new resonance theory INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 107, 15, 3132-3136 INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 107, 15, 3132-3136 INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 107, 15, 3132-3136 2007/12 Refereed English Research paper(scientific journal) Disclose to all
Hirofumi Sato, Daisuke Yokogawa, Shigeyoshi Sakaki Hirofumi Sato, Daisuke Yokogawa, Shigeyoshi Sakaki Hirofumi Sato, Daisuke Yokogawa, Shigeyoshi Sakaki Alternative couplings of solute-solvent interaction in RISM-SCF method Alternative couplings of solute-solvent interaction in RISM-SCF method Alternative couplings of solute-solvent interaction in RISM-SCF method JOURNAL OF MOLECULAR LIQUIDS, 136, 3, 190-193 JOURNAL OF MOLECULAR LIQUIDS, 136, 3, 190-193 JOURNAL OF MOLECULAR LIQUIDS, 136, 3, 190-193 2007/12 Refereed English Research paper(scientific journal) Disclose to all
Tomoki Nakayama, Hisato Fukuda, Takuma Kamikawa, Yousuke Sakamoto, Akihiro Sugita, Masahiro Kawasaki, Tatsuo Amano, Hirofumi Sato, Shigeyoshi Sakaki, I Morino, G Inoue Tomoki Nakayama, Hisato Fukuda, Takuma Kamikawa, Yousuke Sakamoto, Akihiro Sugita, Masahiro Kawasaki, Tatsuo Amano, Hirofumi Sato, Shigeyoshi Sakaki, I Morino, G Inoue Tomoki Nakayama, Hisato Fukuda, Takuma Kamikawa, Yousuke Sakamoto, Akihiro Sugita, Masahiro Kawasaki, Tatsuo Amano, Hirofumi Sato, Shigeyoshi Sakaki, I Morino, G Inoue Effective interaction energy of water dimer at room temperature: An experimental and theoretical study Effective interaction energy of water dimer at room temperature: An experimental and theoretical study Effective interaction energy of water dimer at room temperature: An experimental and theoretical study JOURNAL OF CHEMICAL PHYSICS, 127, 13, 134302 JOURNAL OF CHEMICAL PHYSICS, 127, 13, 134302 JOURNAL OF CHEMICAL PHYSICS, 127, 13, 134302 2007/10 Refereed English Research paper(scientific journal) Disclose to all
Ray Mausumi, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Ray Mausumi, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Ray Mausumi, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Theoretical study of tungsten eta(3)-Silaallyl/eta(3)-Vinylsilyl and vinyl silylene complexes: Interesting bonding nature and relative stability Theoretical study of tungsten eta(3)-Silaallyl/eta(3)-Vinylsilyl and vinyl silylene complexes: Interesting bonding nature and relative stability Theoretical study of tungsten eta(3)-Silaallyl/eta(3)-Vinylsilyl and vinyl silylene complexes: Interesting bonding nature and relative stability ORGANOMETALLICS, 26, 18, 4413-4423 ORGANOMETALLICS, 26, 18, 4413-4423 ORGANOMETALLICS, 26, 18, 4413-4423 2007/08 Refereed English Research paper(scientific journal) Disclose to all
YuYa Ohnishi, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki YuYa Ohnishi, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki YuYa Ohnishi, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Theoretical study of oxidative additions of H2 and MeCN to a nickel(0) complex: Significantly large correlation effects and characteristic features of the reaction Theoretical study of oxidative additions of H2 and MeCN to a nickel(0) complex: Significantly large correlation effects and characteristic features of the reaction Theoretical study of oxidative additions of H2 and MeCN to a nickel(0) complex: Significantly large correlation effects and characteristic features of the reaction JOURNAL OF PHYSICAL CHEMISTRY A, 111, 32, 7915-7924 JOURNAL OF PHYSICAL CHEMISTRY A, 111, 32, 7915-7924 JOURNAL OF PHYSICAL CHEMISTRY A, 111, 32, 7915-7924 2007/08 Refereed English Research paper(scientific journal) Disclose to all
Atsushi Ikeda, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Atsushi Ikeda, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Atsushi Ikeda, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Binding energy of transition-metal complexes with large pi-conjugate systems. Density functional theory vs post-hartree-fock methods Binding energy of transition-metal complexes with large pi-conjugate systems. Density functional theory vs post-hartree-fock methods Binding energy of transition-metal complexes with large pi-conjugate systems. Density functional theory vs post-hartree-fock methods JOURNAL OF PHYSICAL CHEMISTRY A, 111, 30, 7124-7132 JOURNAL OF PHYSICAL CHEMISTRY A, 111, 30, 7124-7132 JOURNAL OF PHYSICAL CHEMISTRY A, 111, 30, 7124-7132 2007/08 Refereed English Research paper(scientific journal) Disclose to all
Kenji Iida, Daisuke Yokogawa, Hirofumi Sato, Shigeyoshi Sakaki Kenji Iida, Daisuke Yokogawa, Hirofumi Sato, Shigeyoshi Sakaki Kenji Iida, Daisuke Yokogawa, Hirofumi Sato, Shigeyoshi Sakaki The barrier origin on the reaction of CO2+OH- in aqueous solution The barrier origin on the reaction of CO2+OH- in aqueous solution The barrier origin on the reaction of CO2+OH- in aqueous solution CHEMICAL PHYSICS LETTERS, 443, 4-6, 264-268 CHEMICAL PHYSICS LETTERS, 443, 4-6, 264-268 CHEMICAL PHYSICS LETTERS, 443, 4-6, 264-268 2007/08 Refereed English Research paper(scientific journal) Disclose to all
Tatsuo Amano, Noriaki Ochi, Hirofumi Sato, Shigeyoshi Sakaki Tatsuo Amano, Noriaki Ochi, Hirofumi Sato, Shigeyoshi Sakaki Tatsuo Amano, Noriaki Ochi, Hirofumi Sato, Shigeyoshi Sakaki Oxidation reaction by xanthine oxidase. Theoretical study of reaction mechanism Oxidation reaction by xanthine oxidase. Theoretical study of reaction mechanism Oxidation reaction by xanthine oxidase. Theoretical study of reaction mechanism JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 129, 26, 8131-8138 JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 129, 26, 8131-8138 JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 129, 26, 8131-8138 2007/07 Refereed English Research paper(scientific journal) Disclose to all
Noriaki Ochi, Hirofumi Sato, Shigeyoshi Sakaki Noriaki Ochi, Hirofumi Sato, Shigeyoshi Sakaki Noriaki Ochi, Hirofumi Sato, Shigeyoshi Sakaki Theoretical study of C-H and N-H sigma-bond activation reactions by titinium(IV)-imido complex. Good understanding based on orbital interaction and theoretical proposal for N-H sigma-bond activation of ammonia Theoretical study of C-H and N-H sigma-bond activation reactions by titinium(IV)-imido complex. Good understanding based on orbital interaction and theoretical proposal for N-H sigma-bond activation of ammonia Theoretical study of C-H and N-H sigma-bond activation reactions by titinium(IV)-imido complex. Good understanding based on orbital interaction and theoretical proposal for N-H sigma-bond activation of ammonia JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 129, 27, 8615-8624 JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 129, 27, 8615-8624 JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 129, 27, 8615-8624 2007/07 Refereed English Research paper(scientific journal) Disclose to all
Daisuke Yokogawa, Hirofumi Sato, Shigeyoshi Sakaki Daisuke Yokogawa, Hirofumi Sato, Shigeyoshi Sakaki Daisuke Yokogawa, Hirofumi Sato, Shigeyoshi Sakaki New generation of the reference interaction site model self-consistent field method: Introduction of spatial electron density distribution to the solvation theory New generation of the reference interaction site model self-consistent field method: Introduction of spatial electron density distribution to the solvation theory New generation of the reference interaction site model self-consistent field method: Introduction of spatial electron density distribution to the solvation theory JOURNAL OF CHEMICAL PHYSICS, 126, 24, 244504 JOURNAL OF CHEMICAL PHYSICS, 126, 24, 244504 JOURNAL OF CHEMICAL PHYSICS, 126, 24, 244504 2007/06 Refereed English Research paper(scientific journal) Disclose to all
Hideo Ando, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Hideo Ando, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Hideo Ando, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Theoretical study of low-spin, high-spin, and intermediate-spin states of [Fe-III(pap)2](+) (pap = N-2-pyridylmethylidene-2-hydroxyphenylaminato). Mechanism of light-induced excited spin state trapping Theoretical study of low-spin, high-spin, and intermediate-spin states of [Fe-III(pap)2](+) (pap = N-2-pyridylmethylidene-2-hydroxyphenylaminato). Mechanism of light-induced excited spin state trapping Theoretical study of low-spin, high-spin, and intermediate-spin states of [Fe-III(pap)2](+) (pap = N-2-pyridylmethylidene-2-hydroxyphenylaminato). Mechanism of light-induced excited spin state trapping JOURNAL OF PHYSICAL CHEMISTRY A, 111, 25, 5515-5522 JOURNAL OF PHYSICAL CHEMISTRY A, 111, 25, 5515-5522 JOURNAL OF PHYSICAL CHEMISTRY A, 111, 25, 5515-5522 2007/06 Refereed English Research paper(scientific journal) Disclose to all
Daisuke Yokogawa, Hirofumi Sato, Yoshihide Nakao, Shigeyoshi Sakaki Daisuke Yokogawa, Hirofumi Sato, Yoshihide Nakao, Shigeyoshi Sakaki Daisuke Yokogawa, Hirofumi Sato, Yoshihide Nakao, Shigeyoshi Sakaki Localization or delocalization in the electronic structure of Creutz-Taube-type complexes in aqueous solution Localization or delocalization in the electronic structure of Creutz-Taube-type complexes in aqueous solution Localization or delocalization in the electronic structure of Creutz-Taube-type complexes in aqueous solution INORGANIC CHEMISTRY, 46, 6, 1966-1974 INORGANIC CHEMISTRY, 46, 6, 1966-1974 INORGANIC CHEMISTRY, 46, 6, 1966-1974 2007/03 Refereed English Research paper(scientific journal) Disclose to all
Atsushi Ikeda, Yuu Kameno, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Atsushi Ikeda, Yuu Kameno, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Atsushi Ikeda, Yuu Kameno, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Binding energies and bonding nature of MX(CO)(PH3)2(C60) (M = Rh or Ir; X = H or Cl): Theoretical study Binding energies and bonding nature of MX(CO)(PH3)2(C60) (M = Rh or Ir; X = H or Cl): Theoretical study Binding energies and bonding nature of MX(CO)(PH3)2(C60) (M = Rh or Ir; X = H or Cl): Theoretical study JOURNAL OF ORGANOMETALLIC CHEMISTRY, 692, 1-3, 299-306 JOURNAL OF ORGANOMETALLIC CHEMISTRY, 692, 1-3, 299-306 JOURNAL OF ORGANOMETALLIC CHEMISTRY, 692, 1-3, 299-306 2007/01 Refereed English Research paper(scientific journal) Disclose to all
Hirofumi Sato, Shigeyoshi Sakaki Hirofumi Sato, Shigeyoshi Sakaki Hirofumi Sato, Shigeyoshi Sakaki A new population analysis: Dipole-moment-conserving charge-set A new population analysis: Dipole-moment-conserving charge-set A new population analysis: Dipole-moment-conserving charge-set CHEMICAL PHYSICS LETTERS, 434, 1-3, 165-169 CHEMICAL PHYSICS LETTERS, 434, 1-3, 165-169 CHEMICAL PHYSICS LETTERS, 434, 1-3, 165-169 2007/01 Refereed English Research paper(scientific journal) Disclose to all
Hirofumi Sato, Shigeyoshi Sakaki Hirofumi Sato, Shigeyoshi Sakaki Hirofumi Sato, Shigeyoshi Sakaki Reply to “Comment on 'Analysis on solvated molecules with a new energy partitioning scheme for intra- and intermolecular interactions'” Reply to “Comment on 'Analysis on solvated molecules with a new energy partitioning scheme for intra- and intermolecular interactions'” Reply to “Comment on 'Analysis on solvated molecules with a new energy partitioning scheme for intra- and intermolecular interactions'” JOURNAL OF PHYSICAL CHEMISTRY B, 111, 3, 672-674 JOURNAL OF PHYSICAL CHEMISTRY B, 111, 3, 672-674 JOURNAL OF PHYSICAL CHEMISTRY B, 111, 3, 672-674 2007/01 Refereed English Research paper(scientific journal) Disclose to all
Tatsuo Amano, Hirofumi Sato, Shigeyoshi Sakaki Tatsuo Amano, Hirofumi Sato, Shigeyoshi Sakaki Tatsuo Amano, Hirofumi Sato, Shigeyoshi Sakaki Energy partitioning on intermolecular interactions: ab initio Monte Carlo study of water dimer Energy partitioning on intermolecular interactions: ab initio Monte Carlo study of water dimer Energy partitioning on intermolecular interactions: ab initio Monte Carlo study of water dimer CONDENSED MATTER PHYSICS, 10, 4, 463-470 CONDENSED MATTER PHYSICS, 10, 4, 463-470 CONDENSED MATTER PHYSICS, 10, 4, 463-470 2007 Refereed English Research paper(scientific journal) Disclose to all
Hirofumi Sato, Daisuke Yokogawa, Shigeyoshi Sakaki Hirofumi Sato, Daisuke Yokogawa, Shigeyoshi Sakaki Hirofumi Sato, Daisuke Yokogawa, Shigeyoshi Sakaki Polyatomic molecules in condensed phase: bond order index and solvation energy studied by RISM-SCF theory Polyatomic molecules in condensed phase: bond order index and solvation energy studied by RISM-SCF theory Polyatomic molecules in condensed phase: bond order index and solvation energy studied by RISM-SCF theory CONDENSED MATTER PHYSICS, 10, 3, 373-380 CONDENSED MATTER PHYSICS, 10, 3, 373-380 CONDENSED MATTER PHYSICS, 10, 3, 373-380 2007 Refereed English Research paper(scientific journal) Disclose to all
Marco Caricato, Francesca Ingrosso, Benedetta Mennucci, Hirofumi Sato Marco Caricato, Francesca Ingrosso, Benedetta Mennucci, Hirofumi Sato Marco Caricato, Francesca Ingrosso, Benedetta Mennucci, Hirofumi Sato Electron transfer in a radical ion pair: Quantum calculations of the solvent reorganization energy Electron transfer in a radical ion pair: Quantum calculations of the solvent reorganization energy Electron transfer in a radical ion pair: Quantum calculations of the solvent reorganization energy JOURNAL OF PHYSICAL CHEMISTRY B, 110, 49, 25115-25121 JOURNAL OF PHYSICAL CHEMISTRY B, 110, 49, 25115-25121 JOURNAL OF PHYSICAL CHEMISTRY B, 110, 49, 25115-25121 2006/12 Refereed English Research paper(scientific journal) Disclose to all
Daisuke Yokogawa, Hirofumi Sato, Shigeyoshi Sakaki Daisuke Yokogawa, Hirofumi Sato, Shigeyoshi Sakaki Daisuke Yokogawa, Hirofumi Sato, Shigeyoshi Sakaki An integral equation theory for 3D solvation structure: A new procedure free from 3D Fourier transform An integral equation theory for 3D solvation structure: A new procedure free from 3D Fourier transform An integral equation theory for 3D solvation structure: A new procedure free from 3D Fourier transform CHEMICAL PHYSICS LETTERS, 432, 4-6, 595-599 CHEMICAL PHYSICS LETTERS, 432, 4-6, 595-599 CHEMICAL PHYSICS LETTERS, 432, 4-6, 595-599 2006/12 Refereed English Research paper(scientific journal) Disclose to all
Ray Mausumi, Yoshihide Nakao, Hirofumi Sato, Hiroyuki Sakaba, Shigeyoshi Sakaki Ray Mausumi, Yoshihide Nakao, Hirofumi Sato, Hiroyuki Sakaba, Shigeyoshi Sakaki Ray Mausumi, Yoshihide Nakao, Hirofumi Sato, Hiroyuki Sakaba, Shigeyoshi Sakaki Silapropargyl/silaallenyl and silylene acetylide complexes of [CpCO)2W]+. Theoretical study of their interesting bonding nature and formation reaction Silapropargyl/silaallenyl and silylene acetylide complexes of [CpCO)2W]+. Theoretical study of their interesting bonding nature and formation reaction Silapropargyl/silaallenyl and silylene acetylide complexes of [CpCO)2W]+. Theoretical study of their interesting bonding nature and formation reaction JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 128, 36, 11927-11939 JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 128, 36, 11927-11939 JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 128, 36, 11927-11939 2006/09 Refereed English Research paper(scientific journal) Disclose to all
Atsushi Ikeda, Daisuke Yokogawa, Hirofumi Sato, Shigeyoshi Sakaki Atsushi Ikeda, Daisuke Yokogawa, Hirofumi Sato, Shigeyoshi Sakaki Atsushi Ikeda, Daisuke Yokogawa, Hirofumi Sato, Shigeyoshi Sakaki Solvation effect on resonance structure: Extracting valence bond-like character from molecular orbitals Solvation effect on resonance structure: Extracting valence bond-like character from molecular orbitals Solvation effect on resonance structure: Extracting valence bond-like character from molecular orbitals CHEMICAL PHYSICS LETTERS, 424, 4-6, 449-452 CHEMICAL PHYSICS LETTERS, 424, 4-6, 449-452 CHEMICAL PHYSICS LETTERS, 424, 4-6, 449-452 2006/09 Refereed English Research paper(scientific journal) Disclose to all
Daisuke Yokogawa, Hirofumi Sato, Shigeyoshi Sakaki Daisuke Yokogawa, Hirofumi Sato, Shigeyoshi Sakaki Daisuke Yokogawa, Hirofumi Sato, Shigeyoshi Sakaki New evaluation of reconstructed spatial distribution function from radial distribution functions New evaluation of reconstructed spatial distribution function from radial distribution functions New evaluation of reconstructed spatial distribution function from radial distribution functions JOURNAL OF CHEMICAL PHYSICS, 125, 11, 114102 JOURNAL OF CHEMICAL PHYSICS, 125, 11, 114102 JOURNAL OF CHEMICAL PHYSICS, 125, 11, 114102 2006/09 Refereed English Research paper(scientific journal) Disclose to all
Ken Saito, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Ken Saito, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Ken Saito, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Theoretical study of rhenium dinuclear complexes: Re-Re bonding nature and electronic structure Theoretical study of rhenium dinuclear complexes: Re-Re bonding nature and electronic structure Theoretical study of rhenium dinuclear complexes: Re-Re bonding nature and electronic structure JOURNAL OF PHYSICAL CHEMISTRY A, 110, 31, 9710-9717 JOURNAL OF PHYSICAL CHEMISTRY A, 110, 31, 9710-9717 JOURNAL OF PHYSICAL CHEMISTRY A, 110, 31, 9710-9717 2006/08 Refereed English Research paper(scientific journal) Disclose to all
Atsushi Ikeda, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Atsushi Ikeda, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Atsushi Ikeda, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki A new analysis of molecular orbital wave functions based on resonance theory A new analysis of molecular orbital wave functions based on resonance theory A new analysis of molecular orbital wave functions based on resonance theory JOURNAL OF PHYSICAL CHEMISTRY A, 110, 29, 9028-9030 JOURNAL OF PHYSICAL CHEMISTRY A, 110, 29, 9028-9030 JOURNAL OF PHYSICAL CHEMISTRY A, 110, 29, 9028-9030 2006/07 Refereed English Research paper(scientific journal) Disclose to all
YuYa Ohnishi, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki YuYa Ohnishi, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki YuYa Ohnishi, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Ruthenium(II)-catalyzed hydrogenation of carbon dioxide to formic acid. Theoretical study of significant acceleration by water molecules Ruthenium(II)-catalyzed hydrogenation of carbon dioxide to formic acid. Theoretical study of significant acceleration by water molecules Ruthenium(II)-catalyzed hydrogenation of carbon dioxide to formic acid. Theoretical study of significant acceleration by water molecules ORGANOMETALLICS, 25, 14, 3352-3363 ORGANOMETALLICS, 25, 14, 3352-3363 ORGANOMETALLICS, 25, 14, 3352-3363 2006/07 Refereed English Research paper(scientific journal) Disclose to all
Hirofumi Sato, Shigeyoshi Sakaki Hirofumi Sato, Shigeyoshi Sakaki Hirofumi Sato, Shigeyoshi Sakaki Analysis on solvated molecules with a new energy partitioning scheme for intra- and intermolecular interactions Analysis on solvated molecules with a new energy partitioning scheme for intra- and intermolecular interactions Analysis on solvated molecules with a new energy partitioning scheme for intra- and intermolecular interactions JOURNAL OF PHYSICAL CHEMISTRY B, 110, 25, 12714-12720 JOURNAL OF PHYSICAL CHEMISTRY B, 110, 25, 12714-12720 JOURNAL OF PHYSICAL CHEMISTRY B, 110, 25, 12714-12720 2006/06 Refereed English Research paper(scientific journal) Disclose to all
Norio Yoshida, Ryosuke Ishizuka, Hirofumi Sato, Fumio Hirata Norio Yoshida, Ryosuke Ishizuka, Hirofumi Sato, Fumio Hirata Norio Yoshida, Ryosuke Ishizuka, Hirofumi Sato, Fumio Hirata Ab initio theoretical study of temperature and density dependence of molecular and thermodynamic properties of water in the entire fluid region: Autoionization processes Ab initio theoretical study of temperature and density dependence of molecular and thermodynamic properties of water in the entire fluid region: Autoionization processes Ab initio theoretical study of temperature and density dependence of molecular and thermodynamic properties of water in the entire fluid region: Autoionization processes JOURNAL OF PHYSICAL CHEMISTRY B, 110, 16, 8451-8458 JOURNAL OF PHYSICAL CHEMISTRY B, 110, 16, 8451-8458 JOURNAL OF PHYSICAL CHEMISTRY B, 110, 16, 8451-8458 2006/04 Refereed English Research paper(scientific journal) Disclose to all
Daisuke Yokogawa, Hirofumi Sato, Shigeyoshi Sakaki Daisuke Yokogawa, Hirofumi Sato, Shigeyoshi Sakaki Daisuke Yokogawa, Hirofumi Sato, Shigeyoshi Sakaki A new method to reconstruct three-dimensional spatial distribution function from radial distribution function in solvation structure A new method to reconstruct three-dimensional spatial distribution function from radial distribution function in solvation structure A new method to reconstruct three-dimensional spatial distribution function from radial distribution function in solvation structure JOURNAL OF CHEMICAL PHYSICS, 123, 21, 211102 JOURNAL OF CHEMICAL PHYSICS, 123, 21, 211102 JOURNAL OF CHEMICAL PHYSICS, 123, 21, 211102 2005/12 Refereed English Research paper(scientific journal) Disclose to all
Yuu Kameno, Atsushi Ikeda, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Yuu Kameno, Atsushi Ikeda, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Yuu Kameno, Atsushi Ikeda, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Theoretical study of M(PH3)2 complexes of C60, corannulene (C20H10), and sumanene (C2H12) (M = Pd or Pt). Unexpectedly large binding energy of M(PH3)2(C60) Theoretical study of M(PH3)2 complexes of C60, corannulene (C20H10), and sumanene (C2H12) (M = Pd or Pt). Unexpectedly large binding energy of M(PH3)2(C60) Theoretical study of M(PH3)2 complexes of C60, corannulene (C20H10), and sumanene (C2H12) (M = Pd or Pt). Unexpectedly large binding energy of M(PH3)2(C60) JOURNAL OF PHYSICAL CHEMISTRY A, 109, 35, 8055-8063 JOURNAL OF PHYSICAL CHEMISTRY A, 109, 35, 8055-8063 JOURNAL OF PHYSICAL CHEMISTRY A, 109, 35, 8055-8063 2005/09 Refereed English Research paper(scientific journal) Disclose to all
Shingo Nakajima, Michinori Sumimoto, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki, Kohtaro Osakada Shingo Nakajima, Michinori Sumimoto, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki, Kohtaro Osakada Shingo Nakajima, Michinori Sumimoto, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki, Kohtaro Osakada Theoretical study of silyl-bridged dinuclear palladium(I) and platinum(I) complexes, M2(mu-eta(2)-H center dot center dot center dot SiH2)2(PH3)2 (M = Pd or Pt). New insight into the bonding nature Theoretical study of silyl-bridged dinuclear palladium(I) and platinum(I) complexes, M2(mu-eta(2)-H center dot center dot center dot SiH2)2(PH3)2 (M = Pd or Pt). New insight into the bonding nature Theoretical study of silyl-bridged dinuclear palladium(I) and platinum(I) complexes, M2(mu-eta(2)-H center dot center dot center dot SiH2)2(PH3)2 (M = Pd or Pt). New insight into the bonding nature ORGANOMETALLICS, 24, 16, 4029-4038 ORGANOMETALLICS, 24, 16, 4029-4038 ORGANOMETALLICS, 24, 16, 4029-4038 2005/08 Refereed English Research paper(scientific journal) Disclose to all
Yuki Kuramoto, Noriyuki Sawai, Yusuke Fujiwara, Michinori Sumimoto, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Yuki Kuramoto, Noriyuki Sawai, Yusuke Fujiwara, Michinori Sumimoto, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Yuki Kuramoto, Noriyuki Sawai, Yusuke Fujiwara, Michinori Sumimoto, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Stabilization of vinylidene-type and acetylene-type Si2H2 species by coordination with rhodium(I) and platinum(0) complexes. Theoretical proposals Stabilization of vinylidene-type and acetylene-type Si2H2 species by coordination with rhodium(I) and platinum(0) complexes. Theoretical proposals Stabilization of vinylidene-type and acetylene-type Si2H2 species by coordination with rhodium(I) and platinum(0) complexes. Theoretical proposals ORGANOMETALLICS, 24, 15, 3655-3663 ORGANOMETALLICS, 24, 15, 3655-3663 ORGANOMETALLICS, 24, 15, 3655-3663 2005/07 Refereed English Research paper(scientific journal) Disclose to all
Tomonari Imabayashi, Yusuke Fujiwara, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Tomonari Imabayashi, Yusuke Fujiwara, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Tomonari Imabayashi, Yusuke Fujiwara, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Theoretical study of CP2Zr-, (MeO)2Zr-, and M(PH3)-mediated coupling reactions of acetylenes (M = Ni, Pt). Significant differences between early- and late-transition-metal complexes Theoretical study of CP2Zr-, (MeO)2Zr-, and M(PH3)-mediated coupling reactions of acetylenes (M = Ni, Pt). Significant differences between early- and late-transition-metal complexes Theoretical study of CP2Zr-, (MeO)2Zr-, and M(PH3)-mediated coupling reactions of acetylenes (M = Ni, Pt). Significant differences between early- and late-transition-metal complexes ORGANOMETALLICS, 24, 9, 2129-2140 ORGANOMETALLICS, 24, 9, 2129-2140 ORGANOMETALLICS, 24, 9, 2129-2140 2005/04 Refereed English Research paper(scientific journal) Disclose to all
Yu-ya Ohnishi, Tadashi Matsunaga, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Yu-ya Ohnishi, Tadashi Matsunaga, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Yu-ya Ohnishi, Tadashi Matsunaga, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Ruthenium(II)-Catalyzed Hydrogenation of Carbon Dioxide to Formic Acid. Theoretical Study of Real Catalyst, Ligand Effects, and Solvation Effects Ruthenium(II)-Catalyzed Hydrogenation of Carbon Dioxide to Formic Acid. Theoretical Study of Real Catalyst, Ligand Effects, and Solvation Effects Ruthenium(II)-Catalyzed Hydrogenation of Carbon Dioxide to Formic Acid. Theoretical Study of Real Catalyst, Ligand Effects, and Solvation Effects Journal of the American Chemical Society, 127, 11, 4021-4032 Journal of the American Chemical Society, 127, 11, 4021-4032 Journal of the American Chemical Society, 127, 11, 4021-4032 2005/03 Refereed English Research paper(scientific journal) Disclose to all
Shingo Nakajima, Daisuke Yokogawa, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Shingo Nakajima, Daisuke Yokogawa, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Shingo Nakajima, Daisuke Yokogawa, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki Bis(mu-silylene)-bridged dinuclear rhodium(0) complex and its palladium(0) and platinum(0) analogues. Theoretical study of their electronic structure, bonding nature, and interconversion between mu-disilene-bridged form and bis(mu-silylene)-bridged form Bis(mu-silylene)-bridged dinuclear rhodium(0) complex and its palladium(0) and platinum(0) analogues. Theoretical study of their electronic structure, bonding nature, and interconversion between mu-disilene-bridged form and bis(mu-silylene)-bridged form Bis(mu-silylene)-bridged dinuclear rhodium(0) complex and its palladium(0) and platinum(0) analogues. Theoretical study of their electronic structure, bonding nature, and interconversion between mu-disilene-bridged form and bis(mu-silylene)-bridged form ORGANOMETALLICS, 23, 20, 4672-4681 ORGANOMETALLICS, 23, 20, 4672-4681 ORGANOMETALLICS, 23, 20, 4672-4681 2004/09 Refereed English Research paper(scientific journal) Disclose to all
Hirofumi Sato, Yasuhiro Kobori, Shozo Tero-Kubota, Fumio Hirata Hirofumi Sato, Yasuhiro Kobori, Shozo Tero-Kubota, Fumio Hirata Hirofumi Sato, Yasuhiro Kobori, Shozo Tero-Kubota, Fumio Hirata Theoretical study on electronic and solvent reorganization associated with a charging process of organic compounds. 2. A new decomposition procedure into electrostatic and nonelectrostatic responses Theoretical study on electronic and solvent reorganization associated with a charging process of organic compounds. 2. A new decomposition procedure into electrostatic and nonelectrostatic responses Theoretical study on electronic and solvent reorganization associated with a charging process of organic compounds. 2. A new decomposition procedure into electrostatic and nonelectrostatic responses JOURNAL OF PHYSICAL CHEMISTRY B, 108, 31, 11709-11715 JOURNAL OF PHYSICAL CHEMISTRY B, 108, 31, 11709-11715 JOURNAL OF PHYSICAL CHEMISTRY B, 108, 31, 11709-11715 2004/08 Refereed English Research paper(scientific journal) Disclose to all
Yasuhiro Kobori, Tomoaki Yago, Kimio Akiyama, Shozo Tero-Kubota, Hirofumi Sato, Fumio Hirata, James R Norris Jr Yasuhiro Kobori, Tomoaki Yago, Kimio Akiyama, Shozo Tero-Kubota, Hirofumi Sato, Fumio Hirata, James R Norris Jr Yasuhiro Kobori, Tomoaki Yago, Kimio Akiyama, Shozo Tero-Kubota, Hirofumi Sato, Fumio Hirata, James R Norris Jr Superexchange electron tunneling mediated by solvent molecules: Pulsed electron paramagnetic resonance study on electronic coupling in solvent-separated radical ion pairs Superexchange electron tunneling mediated by solvent molecules: Pulsed electron paramagnetic resonance study on electronic coupling in solvent-separated radical ion pairs Superexchange electron tunneling mediated by solvent molecules: Pulsed electron paramagnetic resonance study on electronic coupling in solvent-separated radical ion pairs JOURNAL OF PHYSICAL CHEMISTRY B, 108, 29, 10226-10240 JOURNAL OF PHYSICAL CHEMISTRY B, 108, 29, 10226-10240 JOURNAL OF PHYSICAL CHEMISTRY B, 108, 29, 10226-10240 2004/07 Refereed English Research paper(scientific journal) Disclose to all
Hirofumi Sato, Shigeyoshi Sakaki Hirofumi Sato, Shigeyoshi Sakaki Hirofumi Sato, Shigeyoshi Sakaki Comparison of electronic structure theories for solvated molecules: RISM-SCF versus PCM Comparison of electronic structure theories for solvated molecules: RISM-SCF versus PCM Comparison of electronic structure theories for solvated molecules: RISM-SCF versus PCM JOURNAL OF PHYSICAL CHEMISTRY A, 108, 9, 1629-1634 JOURNAL OF PHYSICAL CHEMISTRY A, 108, 9, 1629-1634 JOURNAL OF PHYSICAL CHEMISTRY A, 108, 9, 1629-1634 2004/03 Refereed English Research paper(scientific journal) Disclose to all
Hirofumi Sato, Fumio Hirata, Shigeyoshi Sakaki Hirofumi Sato, Fumio Hirata, Shigeyoshi Sakaki Hirofumi Sato, Fumio Hirata, Shigeyoshi Sakaki Distortion of electronic structure in solvated molecules: Tautomeric equilibrium of 2-pyridone and 2-hydroxypridine in water studied by the RISM-SCF method Distortion of electronic structure in solvated molecules: Tautomeric equilibrium of 2-pyridone and 2-hydroxypridine in water studied by the RISM-SCF method Distortion of electronic structure in solvated molecules: Tautomeric equilibrium of 2-pyridone and 2-hydroxypridine in water studied by the RISM-SCF method JOURNAL OF PHYSICAL CHEMISTRY A, 108, 11, 2097-2102 JOURNAL OF PHYSICAL CHEMISTRY A, 108, 11, 2097-2102 JOURNAL OF PHYSICAL CHEMISTRY A, 108, 11, 2097-2102 2004/03 Refereed English Research paper(scientific journal) Disclose to all
Hitoshi Tamura, Hideki Yamazaki, Hirofumi Sato, Shigeyoshi Sakaki Hitoshi Tamura, Hideki Yamazaki, Hirofumi Sato, Shigeyoshi Sakaki Hitoshi Tamura, Hideki Yamazaki, Hirofumi Sato, Shigeyoshi Sakaki Iridium-catalyzed borylation of benzene with diboron. Theoretical elucidation of catalytic cycle including unusual iridium(V) intermediate Iridium-catalyzed borylation of benzene with diboron. Theoretical elucidation of catalytic cycle including unusual iridium(V) intermediate Iridium-catalyzed borylation of benzene with diboron. Theoretical elucidation of catalytic cycle including unusual iridium(V) intermediate JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 125, 51, 16114-16126 JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 125, 51, 16114-16126 JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 125, 51, 16114-16126 2003/12 Refereed English Research paper(scientific journal) Disclose to all
T Yamazaki, Hirofumi Sato, Fumio Hirata T Yamazaki, Hirofumi Sato, Fumio Hirata T Yamazaki, Hirofumi Sato, Fumio Hirata A quantum solute-solvent interaction using spectral representation technique applied to the electronic structure theory in solution A quantum solute-solvent interaction using spectral representation technique applied to the electronic structure theory in solution A quantum solute-solvent interaction using spectral representation technique applied to the electronic structure theory in solution JOURNAL OF CHEMICAL PHYSICS, 119, 13, 6663-6670 JOURNAL OF CHEMICAL PHYSICS, 119, 13, 6663-6670 JOURNAL OF CHEMICAL PHYSICS, 119, 13, 6663-6670 2003/10 Refereed English Research paper(scientific journal) Disclose to all
Hirofumi Sato, Yasuhiro Kobori, Shozo Tero-Kubota, Fumio Hirata Hirofumi Sato, Yasuhiro Kobori, Shozo Tero-Kubota, Fumio Hirata Hirofumi Sato, Yasuhiro Kobori, Shozo Tero-Kubota, Fumio Hirata Theoretical study of electronic and solvent reorganization associated with a charging process of organic compounds. I. Molecular and atomic level description of solvent reorganization Theoretical study of electronic and solvent reorganization associated with a charging process of organic compounds. I. Molecular and atomic level description of solvent reorganization Theoretical study of electronic and solvent reorganization associated with a charging process of organic compounds. I. Molecular and atomic level description of solvent reorganization JOURNAL OF CHEMICAL PHYSICS, 119, 5, 2753-2760 JOURNAL OF CHEMICAL PHYSICS, 119, 5, 2753-2760 JOURNAL OF CHEMICAL PHYSICS, 119, 5, 2753-2760 2003/08 Refereed English Research paper(scientific journal) Disclose to all
T Yamazaki, Hirofumi Sato, Fumio Hirata T Yamazaki, Hirofumi Sato, Fumio Hirata T Yamazaki, Hirofumi Sato, Fumio Hirata Theory of the electronic structure in solution with quantum solute-solvent interactions Theory of the electronic structure in solution with quantum solute-solvent interactions Theory of the electronic structure in solution with quantum solute-solvent interactions ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 225, U469-U469 ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 225, U469-U469 ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 225, U469-U469 2003/03 Refereed English Research paper(scientific journal) Disclose to all
Tomohiro Kimura, Nobuyuki Matubayasi, Hirofumi Sato, Fumio Hirata, Masaru Nakahara Tomohiro Kimura, Nobuyuki Matubayasi, Hirofumi Sato, Fumio Hirata, Masaru Nakahara Tomohiro Kimura, Nobuyuki Matubayasi, Hirofumi Sato, Fumio Hirata, Masaru Nakahara Enthalpy and entropy decomposition of free-energy changes for side-chain conformations of aspartic acid and asparagine in acidic, neutral, and basic aqueous solutions Enthalpy and entropy decomposition of free-energy changes for side-chain conformations of aspartic acid and asparagine in acidic, neutral, and basic aqueous solutions Enthalpy and entropy decomposition of free-energy changes for side-chain conformations of aspartic acid and asparagine in acidic, neutral, and basic aqueous solutions JOURNAL OF PHYSICAL CHEMISTRY B, 106, 47, 12336-12343 JOURNAL OF PHYSICAL CHEMISTRY B, 106, 47, 12336-12343 JOURNAL OF PHYSICAL CHEMISTRY B, 106, 47, 12336-12343 2002/11 Refereed English Research paper(scientific journal) Disclose to all
Hirofumi Sato, Fumio Hirata Hirofumi Sato, Fumio Hirata Hirofumi Sato, Fumio Hirata Equilibrium and nonequilibrium solvation structure of hexaammineruthenium (II, III) in aqueous solution: Ab initio RISM-SCF study Equilibrium and nonequilibrium solvation structure of hexaammineruthenium (II, III) in aqueous solution: Ab initio RISM-SCF study Equilibrium and nonequilibrium solvation structure of hexaammineruthenium (II, III) in aqueous solution: Ab initio RISM-SCF study JOURNAL OF PHYSICAL CHEMISTRY A, 106, 10, 2300-2304 JOURNAL OF PHYSICAL CHEMISTRY A, 106, 10, 2300-2304 JOURNAL OF PHYSICAL CHEMISTRY A, 106, 10, 2300-2304 2002/03 Refereed English Research paper(scientific journal) Disclose to all
T Yamazaki, Hirofumi Sato, Fumio Hirata T Yamazaki, Hirofumi Sato, Fumio Hirata T Yamazaki, Hirofumi Sato, Fumio Hirata Solvent effect on the nuclear magnetic shielding: ab initio study by the combined reference interaction site model and electronic structure theories Solvent effect on the nuclear magnetic shielding: ab initio study by the combined reference interaction site model and electronic structure theories Solvent effect on the nuclear magnetic shielding: ab initio study by the combined reference interaction site model and electronic structure theories JOURNAL OF CHEMICAL PHYSICS, 115, 19, 8949-8957 JOURNAL OF CHEMICAL PHYSICS, 115, 19, 8949-8957 JOURNAL OF CHEMICAL PHYSICS, 115, 19, 8949-8957 2001/11 English Research paper(scientific journal) Disclose to all
Hirofumi Sato, Fumio Hirata Hirofumi Sato, Fumio Hirata Hirofumi Sato, Fumio Hirata Realization of three-dimensional solvation-structures from the site-site radial distribution functions in liquids Realization of three-dimensional solvation-structures from the site-site radial distribution functions in liquids Realization of three-dimensional solvation-structures from the site-site radial distribution functions in liquids BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 74, 10, 1831-1839 BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 74, 10, 1831-1839 BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 74, 10, 1831-1839 2001/10 English Research paper(scientific journal) Disclose to all
Takakazu Nakabayashi, Hirofumi Sato, Fumio Hirata, Nobuyuki Nishi Takakazu Nakabayashi, Hirofumi Sato, Fumio Hirata, Nobuyuki Nishi Takakazu Nakabayashi, Hirofumi Sato, Fumio Hirata, Nobuyuki Nishi Theoretical study on the structures and energies of acetic acid dimers in aqueous solution Theoretical study on the structures and energies of acetic acid dimers in aqueous solution Theoretical study on the structures and energies of acetic acid dimers in aqueous solution JOURNAL OF PHYSICAL CHEMISTRY A, 105, 1, 245-250 JOURNAL OF PHYSICAL CHEMISTRY A, 105, 1, 245-250 JOURNAL OF PHYSICAL CHEMISTRY A, 105, 1, 245-250 2001/01 Refereed English Research paper(scientific journal) Disclose to all
Yuichhi Harano, Hirofumi Sato, Fumio Hirata Yuichhi Harano, Hirofumi Sato, Fumio Hirata Yuichhi Harano, Hirofumi Sato, Fumio Hirata A theoretical study on a Diels-Alder reaction in ambient and supercritical water: viewing solvent effects through frontier orbitals A theoretical study on a Diels-Alder reaction in ambient and supercritical water: viewing solvent effects through frontier orbitals A theoretical study on a Diels-Alder reaction in ambient and supercritical water: viewing solvent effects through frontier orbitals CHEMICAL PHYSICS, 258, 2-3, 151-161 CHEMICAL PHYSICS, 258, 2-3, 151-161 CHEMICAL PHYSICS, 258, 2-3, 151-161 2000/08 English Research paper(scientific journal) Disclose to all
T Yamazaki, Hirofumi Sato, Fumio Hirata T Yamazaki, Hirofumi Sato, Fumio Hirata T Yamazaki, Hirofumi Sato, Fumio Hirata NMR chemical shifts in solution: a RISM-SCF approach NMR chemical shifts in solution: a RISM-SCF approach NMR chemical shifts in solution: a RISM-SCF approach CHEMICAL PHYSICS LETTERS, 325, 5-6, 668-674 CHEMICAL PHYSICS LETTERS, 325, 5-6, 668-674 CHEMICAL PHYSICS LETTERS, 325, 5-6, 668-674 2000/08 English Research paper(scientific journal) Disclose to all
Takeshi Yamazaki, Hirofumi Sato, Fumio Hirata Takeshi Yamazaki, Hirofumi Sato, Fumio Hirata Takeshi Yamazaki, Hirofumi Sato, Fumio Hirata NMR chemical shift due to solvation: RISM-SCF study NMR chemical shift due to solvation: RISM-SCF study NMR chemical shift due to solvation: RISM-SCF study ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 220, U180-U180 ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 220, U180-U180 ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 220, U180-U180 2000/08 English Research paper(scientific journal) Disclose to all
Hirofumi Sato, Nobuyuki Matubayasi, Masaru Nakahara, Fumio Hirata Hirofumi Sato, Nobuyuki Matubayasi, Masaru Nakahara, Fumio Hirata Hirofumi Sato, Nobuyuki Matubayasi, Masaru Nakahara, Fumio Hirata Which carbon oxide is more soluble? Ab initio study on carbon monoxide and dioxide in aqueous solution Which carbon oxide is more soluble? Ab initio study on carbon monoxide and dioxide in aqueous solution Which carbon oxide is more soluble? Ab initio study on carbon monoxide and dioxide in aqueous solution CHEMICAL PHYSICS LETTERS, 323, 3-4, 257-262 CHEMICAL PHYSICS LETTERS, 323, 3-4, 257-262 CHEMICAL PHYSICS LETTERS, 323, 3-4, 257-262 2000/06 English Research paper(scientific journal) Disclose to all
Yuichhi Harano, Hirofumi Sato, Fumio Hirata Yuichhi Harano, Hirofumi Sato, Fumio Hirata Yuichhi Harano, Hirofumi Sato, Fumio Hirata Solvent effects on a Diels-Alder reaction in supercritical water: RISM-SCF study Solvent effects on a Diels-Alder reaction in supercritical water: RISM-SCF study Solvent effects on a Diels-Alder reaction in supercritical water: RISM-SCF study JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 122, 10, 2289-2293 JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 122, 10, 2289-2293 JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 122, 10, 2289-2293 2000/03 English Research paper(scientific journal) Disclose to all
Hirofumi Sato, Andriy Kovalenko, Fumio Hirata Hirofumi Sato, Andriy Kovalenko, Fumio Hirata Hirofumi Sato, Andriy Kovalenko, Fumio Hirata Self-consistent field, ab initio molecular orbital and three-dimensional reference interaction site model study for solvation effect on carbon monoxide in aqueous solution Self-consistent field, ab initio molecular orbital and three-dimensional reference interaction site model study for solvation effect on carbon monoxide in aqueous solution Self-consistent field, ab initio molecular orbital and three-dimensional reference interaction site model study for solvation effect on carbon monoxide in aqueous solution JOURNAL OF CHEMICAL PHYSICS, 112, 21, 9463-9468 JOURNAL OF CHEMICAL PHYSICS, 112, 21, 9463-9468 JOURNAL OF CHEMICAL PHYSICS, 112, 21, 9463-9468 2000/01 English Research paper(scientific journal) Disclose to all
James P. Snyder, Nizal S. Chandrakumar, Hirofumi Sato, David C. Lankin James P. Snyder, Nizal S. Chandrakumar, Hirofumi Sato, David C. Lankin James P. Snyder, Nizal S. Chandrakumar, Hirofumi Sato, David C. Lankin The Unexpected Diaxial Orientation of The Unexpected Diaxial Orientation of The Unexpected Diaxial Orientation of Journal of the American Chemical Society, 122, 3, 544-545 Journal of the American Chemical Society, 122, 3, 544-545 Journal of the American Chemical Society, 122, 3, 544-545 2000/01 English Research paper(scientific journal) Disclose to all
Hirofumi Sato, Fumio Hirata Hirofumi Sato, Fumio Hirata Hirofumi Sato, Fumio Hirata Ab initio study of water. II. Liquid structure, electronic and thermodynamic properties over a wide range of temperature and density Ab initio study of water. II. Liquid structure, electronic and thermodynamic properties over a wide range of temperature and density Ab initio study of water. II. Liquid structure, electronic and thermodynamic properties over a wide range of temperature and density JOURNAL OF CHEMICAL PHYSICS, 111, 18, 8545-8555 JOURNAL OF CHEMICAL PHYSICS, 111, 18, 8545-8555 JOURNAL OF CHEMICAL PHYSICS, 111, 18, 8545-8555 1999/11 English Research paper(scientific journal) Disclose to all
Hirofumi Sato, Fumio Hirata Hirofumi Sato, Fumio Hirata Hirofumi Sato, Fumio Hirata Ab initio study on molecular and thermodynamic properties of water: a theoretical prediction of pKw over a wide range of temperature and density Ab initio study on molecular and thermodynamic properties of water: a theoretical prediction of pKw over a wide range of temperature and density Ab initio study on molecular and thermodynamic properties of water: a theoretical prediction of pKw over a wide range of temperature and density JOURNAL OF PHYSICAL CHEMISTRY B, 103, 31, 6596-6604 JOURNAL OF PHYSICAL CHEMISTRY B, 103, 31, 6596-6604 JOURNAL OF PHYSICAL CHEMISTRY B, 103, 31, 6596-6604 1999/08 English Research paper(scientific journal) Disclose to all
Kazunari Naka, Hirofumi Sato, Akihiro Morita, Fumio Hirata, Shigeki Kato Kazunari Naka, Hirofumi Sato, Akihiro Morita, Fumio Hirata, Shigeki Kato Kazunari Naka, Hirofumi Sato, Akihiro Morita, Fumio Hirata, Shigeki Kato RISM-SCF study of the free-energy profile of the Menshutkin-type reaction NH_{3}+CH_{3}Cl -> NH_{3}CH_{3}^{+}+Cl^{-} in aqueous solution RISM-SCF study of the free-energy profile of the Menshutkin-type reaction NH_{3}+CH_{3}Cl -> NH_{3}CH_{3}^{+}+Cl^{-} in aqueous solution RISM-SCF study of the free-energy profile of the Menshutkin-type reaction NH_{3}+CH_{3}Cl -> NH_{3}CH_{3}^{+}+Cl^{-} in aqueous solution THEORETICAL CHEMISTRY ACCOUNTS, 102, 1-6, 165-169 THEORETICAL CHEMISTRY ACCOUNTS, 102, 1-6, 165-169 THEORETICAL CHEMISTRY ACCOUNTS, 102, 1-6, 165-169 1999/06 English Research paper(scientific journal) Disclose to all
Hirofumi Sato, Fumio Hirata Hirofumi Sato, Fumio Hirata Hirofumi Sato, Fumio Hirata The syn-/anti-conformational equilibrium of acetic acid in water studied by the RISM-SCF/MCSCF method The syn-/anti-conformational equilibrium of acetic acid in water studied by the RISM-SCF/MCSCF method The syn-/anti-conformational equilibrium of acetic acid in water studied by the RISM-SCF/MCSCF method JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 461, 1-2, 113-120 JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 461, 1-2, 113-120 JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 461, 1-2, 113-120 1999/04 English Research paper(scientific journal) Disclose to all
Hirofumi Sato, Fumio Hirata Hirofumi Sato, Fumio Hirata Hirofumi Sato, Fumio Hirata Revisiting the acid-base equilibrium in aqueous solutions of hydrogen halides: Study by the ab initio electronic structure theory combined with the statistical mechanics of molecular liquids Revisiting the acid-base equilibrium in aqueous solutions of hydrogen halides: Study by the ab initio electronic structure theory combined with the statistical mechanics of molecular liquids Revisiting the acid-base equilibrium in aqueous solutions of hydrogen halides: Study by the ab initio electronic structure theory combined with the statistical mechanics of molecular liquids JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 121, 14, 3460-3467 JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 121, 14, 3460-3467 JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 121, 14, 3460-3467 1999/04 English Research paper(scientific journal) Disclose to all
Hirofumi Sato, Fumio Hirata Hirofumi Sato, Fumio Hirata Hirofumi Sato, Fumio Hirata Theoretical study for autoionization of liquid water: Temperature dependence of the ionic product (pKw) Theoretical study for autoionization of liquid water: Temperature dependence of the ionic product (pKw) Theoretical study for autoionization of liquid water: Temperature dependence of the ionic product (pKw) JOURNAL OF PHYSICAL CHEMISTRY A, 102, 15, 2603-2608 JOURNAL OF PHYSICAL CHEMISTRY A, 102, 15, 2603-2608 JOURNAL OF PHYSICAL CHEMISTRY A, 102, 15, 2603-2608 1998/04 English Research paper(scientific journal) Disclose to all
Hirofumi Sato, Fumio Hirata, Myers Anne B. Hirofumi Sato, Fumio Hirata, Myers Anne B. Hirofumi Sato, Fumio Hirata, Myers Anne B. Theoretical study of the solvent effect on triiodide ion in solutions Theoretical study of the solvent effect on triiodide ion in solutions Theoretical study of the solvent effect on triiodide ion in solutions JOURNAL OF PHYSICAL CHEMISTRY A, 102, 11, 2065-2071 JOURNAL OF PHYSICAL CHEMISTRY A, 102, 11, 2065-2071 JOURNAL OF PHYSICAL CHEMISTRY A, 102, 11, 2065-2071 1998/03 English Research paper(scientific journal) Disclose to all
Tateki Ishida, Fumio Hirata, Hirofumi Sato, Shigeki Kato Tateki Ishida, Fumio Hirata, Hirofumi Sato, Shigeki Kato Tateki Ishida, Fumio Hirata, Hirofumi Sato, Shigeki Kato Molecular theory of solvent effect on keto-enol tautomers of formamide in aprotic solvents: RISM-SCF approach Molecular theory of solvent effect on keto-enol tautomers of formamide in aprotic solvents: RISM-SCF approach Molecular theory of solvent effect on keto-enol tautomers of formamide in aprotic solvents: RISM-SCF approach JOURNAL OF PHYSICAL CHEMISTRY B, 102, 11, 2045-2050 JOURNAL OF PHYSICAL CHEMISTRY B, 102, 11, 2045-2050 JOURNAL OF PHYSICAL CHEMISTRY B, 102, 11, 2045-2050 1998/03 English Research paper(scientific journal) Disclose to all
Sarah Maw, Hirofumi Sato, Seiichiro Tenno, Fumio Hirata Sarah Maw, Hirofumi Sato, Seiichiro Tenno, Fumio Hirata Sarah Maw, Hirofumi Sato, Seiichiro Tenno, Fumio Hirata Ab initio study of water: self-consistent determination of electronic structure and liquid state properties Ab initio study of water: self-consistent determination of electronic structure and liquid state properties Ab initio study of water: self-consistent determination of electronic structure and liquid state properties CHEMICAL PHYSICS LETTERS, 276, 1-2, 20-25 CHEMICAL PHYSICS LETTERS, 276, 1-2, 20-25 CHEMICAL PHYSICS LETTERS, 276, 1-2, 20-25 1997/09 English Research paper(scientific journal) Disclose to all
M Takezaki, N Hirota, Masahide Terazima, Hirofumi Sato, T Nakajima, Shigeki Kato M Takezaki, N Hirota, Masahide Terazima, Hirofumi Sato, T Nakajima, Shigeki Kato M Takezaki, N Hirota, Masahide Terazima, Hirofumi Sato, T Nakajima, Shigeki Kato Geometries and energies of nitrobenzene studied by CAS-SCF calculations Geometries and energies of nitrobenzene studied by CAS-SCF calculations Geometries and energies of nitrobenzene studied by CAS-SCF calculations JOURNAL OF PHYSICAL CHEMISTRY A, 101, 28, 5190-5195 JOURNAL OF PHYSICAL CHEMISTRY A, 101, 28, 5190-5195 JOURNAL OF PHYSICAL CHEMISTRY A, 101, 28, 5190-5195 1997/07 English Research paper(scientific journal) Disclose to all
Hirofumi Sato, Fumio Hirata, Shigeki Kato Hirofumi Sato, Fumio Hirata, Shigeki Kato Hirofumi Sato, Fumio Hirata, Shigeki Kato Analytical energy gradient for the reference interaction site model multiconfigurational self-consistent-field method: Application to 1,2-difluoroethylene in aqueous solution Analytical energy gradient for the reference interaction site model multiconfigurational self-consistent-field method: Application to 1,2-difluoroethylene in aqueous solution Analytical energy gradient for the reference interaction site model multiconfigurational self-consistent-field method: Application to 1,2-difluoroethylene in aqueous solution JOURNAL OF CHEMICAL PHYSICS, 105, 4, 1546-1551 JOURNAL OF CHEMICAL PHYSICS, 105, 4, 1546-1551 JOURNAL OF CHEMICAL PHYSICS, 105, 4, 1546-1551 1996/07 English Research paper(scientific journal) Disclose to all
Hirofumi Sato, Shigeki Kato Hirofumi Sato, Shigeki Kato Hirofumi Sato, Shigeki Kato Potential surfaces of chemical reactions in solution by the dielectric continuum method Potential surfaces of chemical reactions in solution by the dielectric continuum method Potential surfaces of chemical reactions in solution by the dielectric continuum method Journal of Molecular Structure: THEOCHEM, 310, 67-75 Journal of Molecular Structure: THEOCHEM, 310, 67-75 Journal of Molecular Structure: THEOCHEM, 310, 67-75 1994/07 Refereed English Research paper(scientific journal) Disclose to all

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SATO Hirofumi 佐藤啓文 SATO Hirofumi Theoretical and Computational Chemistry for Liquids 液体の計算分子科学 Theoretical and Computational Chemistry for Liquids Function & Materials, 36, 9, 11-16 機能材料, 36, 9, 11-16 Function & Materials, 36, 9, 11-16 2016/09 Japanese Introduction and explanation (commerce magazine) Disclose to all
佐藤啓文 佐藤啓文 電子状態理論を核とする新しいハイブリッド型分子理論の展開 電子状態理論を核とする新しいハイブリッド型分子理論の展開 アンサンブル, 14, 1, 5 アンサンブル, 14, 1, 5 , 14, 1, 5 2012/01 Japanese Introduction and explanation (scientific journal) Disclose to all
佐藤啓文 佐藤啓文 溶液内化学反応の計算化学 溶液内化学反応の計算化学 シミュレーション, 30, 4, 207-211 シミュレーション, 30, 4, 207-211 , 30, 4, 207-211 2011/04 Japanese Introduction and explanation (scientific journal) Disclose to all
佐藤啓文 佐藤啓文 溶液内化学反応理論の開発と応用 溶液内化学反応理論の開発と応用 触媒, 50, 596-600 触媒, 50, 596-600 , 50, 596-600 2008/07 Japanese Introduction and explanation (scientific journal) Disclose to all
佐藤啓文 佐藤啓文 溶液内化学反応理論 量子化学と統計力学の融合によるアプローチ 溶液内化学反応理論 量子化学と統計力学の融合によるアプローチ 化学と工業, 61, 585-587 化学と工業, 61, 585-587 , 61, 585-587 2008/06 Japanese Introduction and explanation (scientific journal) Disclose to all
佐藤啓文 佐藤啓文 溶液内化学過程を理解する 量子化学と統計力学の視点からのアプローチ 溶液内化学過程を理解する 量子化学と統計力学の視点からのアプローチ 化学と工業, 60, 882-883 化学と工業, 60, 882-883 , 60, 882-883 2007/09 Japanese Introduction and explanation (scientific journal) Disclose to all
佐藤啓文 佐藤啓文 溶媒効果とMO計算 溶媒効果とMO計算 Molecular Science, 1, AC0004 Molecular Science, 1, AC0004 , 1, AC0004 2007/01 Japanese Introduction and explanation (scientific journal) Disclose to all
佐藤啓文 佐藤啓文 H+とOHは似ているか? H+とOHは似ているか? 化学, 58, 10, 45-46 化学, 58, 10, 45-46 , 58, 10, 45-46 2003/10 Japanese Introduction and explanation (commerce magazine) Disclose to all
佐藤啓文 佐藤啓文 溶媒和効果の理論:電子状態理論と液体論の結合-量子力学と統計力学と酸・塩基- 溶媒和効果の理論:電子状態理論と液体論の結合-量子力学と統計力学と酸・塩基- 化学と工業, 54, 47-51 化学と工業, 54, 47-51 , 54, 47-51 2001/02 Japanese Introduction and explanation (scientific journal) Disclose to all
佐藤啓文, 平田文男 佐藤啓文, 平田文男 水の物性に見る量子化学的および古典統計的自由度の結合 水の物性に見る量子化学的および古典統計的自由度の結合 日本物理学会誌, 54, 696-701 日本物理学会誌, 54, 696-701 , 54, 696-701 1999/09 Japanese Introduction and explanation (scientific journal) Disclose to all
佐藤啓文 佐藤啓文 溶液内化学過程の電子状態理論 溶液内化学過程の電子状態理論 物性研究, 68, 434-454 物性研究, 68, 434-454 , 68, 434-454 1997/07 Japanese Introduction and explanation (scientific journal) Disclose to all
H. Sato; C. Kikumori; S. Sakaki H. Sato; C. Kikumori; S. Sakaki Coronene-transition metal complex: View from quantum chemistry and statistical mechanics Coronene-transition metal complex: View from quantum chemistry and statistical mechanics AIP Conference Proceedings, 1504, 887-890 , 1504, 887-890 AIP Conference Proceedings, 1504, 887-890 2012 Refereed English Disclose to all
H. Sato; K. Iida; D. Yokogawa; A. Ikeda; S. Sakaki H. Sato; K. Iida; D. Yokogawa; A. Ikeda; S. Sakaki Chemical events in solution phase. The view from molecular level descriptions Chemical events in solution phase. The view from molecular level descriptions AIP Conference Proceedings, 1046, 44-47 , 1046, 44-47 AIP Conference Proceedings, 1046, 44-47 2008 Refereed English Disclose to all

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Conference Activities & Talks
Title Title(Japanese) Title(English) Conference Conference(Japanese) Conference(English) Promotor Promotor(Japanese) Promotor(English) Date Language Assortment Disclose
電極界面における酸化還元体の電子状態を決定する理論的手法の開発 電極界面における酸化還元体の電子状態を決定する理論的手法の開発 電極界面における酸化還元体の電子状態を決定する理論的手法の開発 電気化学会第84回大会 電気化学会第84回大会 電気化学会第84回大会 2017/03/26 Japanese Poster presentation Disclose to all
Theoretical Study of Phase Stability and Voltage Profile in LixC6 Theoretical Study of Phase Stability and Voltage Profile in LixC6 Theoretical Study of Phase Stability and Voltage Profile in LixC6 電気化学会第84回大会 電気化学会第84回大会 電気化学会第84回大会 2017/03/25 Japanese Poster presentation Disclose to all
A Kinetic Study of Substitution Reaction on Dinuclear Platium Complex by Utilizing Gillespie Algorithm Simulation A Kinetic Study of Substitution Reaction on Dinuclear Platium Complex by Utilizing Gillespie Algorithm Simulation A Kinetic Study of Substitution Reaction on Dinuclear Platium Complex by Utilizing Gillespie Algorithm Simulation The 5th International Symposium on Dynamical Ordering of Biomolecular Systems for Creation of Integrated Functions The 5th International Symposium on Dynamical Ordering of Biomolecular Systems for Creation of Integrated Functions The 5th International Symposium on Dynamical Ordering of Biomolecular Systems for Creation of Integrated Functions 2017/01/21 English Poster presentation Disclose to all
A Model Hamiltonian to Evalute the Stability of MnL2n Coordination Polyhedra A Model Hamiltonian to Evalute the Stability of MnL2n Coordination Polyhedra A Model Hamiltonian to Evalute the Stability of MnL2n Coordination Polyhedra The 5th International Symposium on Dynamical Ordering of Biomolecular Systems for Creation of Integrated Functions The 5th International Symposium on Dynamical Ordering of Biomolecular Systems for Creation of Integrated Functions The 5th International Symposium on Dynamical Ordering of Biomolecular Systems for Creation of Integrated Functions 2017/01/21 English Poster presentation Disclose to all
An Integral Equation Theory for Two-dimensional Molecular Fluids: Toward an Understanding of the Molecular Structure of Lipid Bilayer An Integral Equation Theory for Two-dimensional Molecular Fluids: Toward an Understanding of the Molecular Structure of Lipid Bilayer An Integral Equation Theory for Two-dimensional Molecular Fluids: Toward an Understanding of the Molecular Structure of Lipid Bilayer The 5th International Symposium on Dynamical Ordering of Biomolecular Systems for Creation of Integrated Functions The 5th International Symposium on Dynamical Ordering of Biomolecular Systems for Creation of Integrated Functions The 5th International Symposium on Dynamical Ordering of Biomolecular Systems for Creation of Integrated Functions 2017/01/21 English Poster presentation Disclose to all
Chemical processes in condensed phase: Quantum chemistry and statistical mechanics[Invited] Chemical processes in condensed phase: Quantum chemistry and statistical mechanics [Invited] Chemical processes in condensed phase: Quantum chemistry and statistical mechanics [Invited] JFS-Joint Symposium on Theoretical and Computational Science of Complex System 複雑・複合系の理論計算科学に関する 日・仏・スペイン合同シンポジウム JFS-Joint Symposium on Theoretical and Computational Science of Complex System 2016/11/28 English Oral presentation(invited, special) Disclose to all
Application of DFT+U with Magnetic Exchange Method to the Analysis of Redox and Magnetic Properties of Cathode Materials of Li--and Na--ion Batteries Application of DFT+U with Magnetic Exchange Method to the Analysis of Redox and Magnetic Properties of Cathode Materials of Li--and Na--ion Batteries Application of DFT+U with Magnetic Exchange Method to the Analysis of Redox and Magnetic Properties of Cathode Materials of Li--and Na--ion Batteries JFS-Joint Symposium on Theoretical and Computational Science of Complex System 複雑・複合系の理論計算科学に関する 日・仏・スペイン合同シンポジウム JFS-Joint Symposium on Theoretical and Computational Science of Complex System 2016/11/26 English Poster presentation Disclose to all
Development of a method to study the electronic structure of a redox species at the electrode interface Development of a method to study the electronic structure of a redox species at the electrode interface Development of a method to study the electronic structure of a redox species at the electrode interface JFS-Joint Symposium on Theoretical and Computational Science of Complex System 複雑・複合系の理論計算科学に関する 日・仏・スペイン合同シンポジウム JFS-Joint Symposium on Theoretical and Computational Science of Complex System 2016/11/26 English Poster presentation Disclose to all
Phase Stability and Band Structure of Alkali Metal_Graphite Intercalation Compounds for Their Application as Negative Electrodes in Secondary Batteries Phase Stability and Band Structure of Alkali Metal_Graphite Intercalation Compounds for Their Application as Negative Electrodes in Secondary Batteries Phase Stability and Band Structure of Alkali Metal_Graphite Intercalation Compounds for Their Application as Negative Electrodes in Secondary Batteries JFS-Joint Symposium on Theoretical and Computational Science of Complex System 複雑・複合系の理論計算科学に関する 日・仏・スペイン合同シンポジウム JFS-Joint Symposium on Theoretical and Computational Science of Complex System 2016/11/26 English Poster presentation Disclose to all
Toward a method to calculate quantum rate constants of chemical reactions in solution using Ring Polymer Molecular Dynamics method Toward a method to calculate quantum rate constants of chemical reactions in solution using Ring Polymer Molecular Dynamics method Toward a method to calculate quantum rate constants of chemical reactions in solution using Ring Polymer Molecular Dynamics method JFS-Joint Symposium on Theoretical and Computational Science of Complex System 複雑・複合系の理論計算科学に関する 日・仏・スペイン合同シンポジウム JFS-Joint Symposium on Theoretical and Computational Science of Complex System 2016/11/26 English Poster presentation Disclose to all
Theoretical Study of Graphite Intercalation Compounds in Li, Na and K-ion Batteries Theoretical Study of Graphite Intercalation Compounds in Li, Na and K-ion Batteries Theoretical Study of Graphite Intercalation Compounds in Li, Na and K-ion Batteries 第6回CSJ化学フェスタ 第6回CSJ化学フェスタ 第6回CSJ化学フェスタ 2016/11/16 Japanese Poster presentation Disclose to all
フェノールフタレインに関する理論的研究 フェノールフタレインに関する理論的研究 第39回溶液化学シンポジウム 第39回溶液化学シンポジウム 溶液化学研究会 溶液化学研究会 2016/11/10 Japanese Poster presentation Disclose to all
拡散律速反応ダイナミクスの分子理論 拡散律速反応ダイナミクスの分子理論 第39回溶液化学シンポジウム 第39回溶液化学シンポジウム 溶液化学研究会 溶液化学研究会 2016/11/10 Japanese Oral presentation(general) Disclose to all
イオン液体が示すソルバトクロミズムを定量的に調べるための理論計算手法の開発 イオン液体が示すソルバトクロミズムを定量的に調べるための理論計算手法の開発 第7回イオン液体討論会 第7回イオン液体討論会 2016/10/25 Japanese Poster presentation Disclose to all
A theory of diffusion controlled reactions in polyatomic molecule system A theory of diffusion controlled reactions in polyatomic molecule system A theory of diffusion controlled reactions in polyatomic molecule system 4th International Conference on Molecular Simulation (ICMS 2016) 4th International Conference on Molecular Simulation (ICMS 2016) 4th International Conference on Molecular Simulation (ICMS 2016) 2016/10/24 English Oral presentation(general) Disclose to all
Potential energy landscapes of tetragonal pyramid molecules Potential energy landscapes of tetragonal pyramid molecules Potential energy landscapes of tetragonal pyramid molecules 4th International Conference on Molecular Simulation (ICMS 2016) 4th International Conference on Molecular Simulation (ICMS 2016) 4th International Conference on Molecular Simulation (ICMS 2016) 2016/10/24 English Poster presentation Disclose to all
Development of a Method to Study the Electronic Structure of a Redox Species at the Electrode Interface Development of a Method to Study the Electronic Structure of a Redox Species at the Electrode Interface Development of a Method to Study the Electronic Structure of a Redox Species at the Electrode Interface International Symposium on Multi-scale Simulation of Condensed-phase Reacting Systems (MSCRS2016) International Symposium on Multi-scale Simulation of Condensed-phase Reacting Systems (MSCRS2016) International Symposium on Multi-scale Simulation of Condensed-phase Reacting Systems (MSCRS2016) 2016/10/11 English Poster presentation Disclose to all
Application of DFT+U with Magnetic Exchange Method to the Analysis of Redox and Magnetic Properties of Cathode Materials of Li-and Na-ion Batteries Application of DFT+U with Magnetic Exchange Method to the Analysis of Redox and Magnetic Properties of Cathode Materials of Li-and Na-ion Batteries Application of DFT+U with Magnetic Exchange Method to the Analysis of Redox and Magnetic Properties of Cathode Materials of Li-and Na-ion Batteries International Symposium on Multi-scale Simulation of Condensed-phase Reacting Systems (MSCRS2016) International Symposium on Multi-scale Simulation of Condensed-phase Reacting Systems (MSCRS2016) International Symposium on Multi-scale Simulation of Condensed-phase Reacting Systems (MSCRS2016) 2016/10/11 English Poster presentation Disclose to all
Diffusion-controlled Reactions in Polyatomic Systems Based on Smoluchowski- like Equation Diffusion-controlled Reactions in Polyatomic Systems Based on Smoluchowski- like Equation Diffusion-controlled Reactions in Polyatomic Systems Based on Smoluchowski- like Equation International Symposium on Multi-scale Simulation of Condensed-phase Reacting Systems (MSCRS2016) International Symposium on Multi-scale Simulation of Condensed-phase Reacting Systems (MSCRS2016) International Symposium on Multi-scale Simulation of Condensed-phase Reacting Systems (MSCRS2016) 2016/10/11 English Poster presentation Disclose to all
Molecular theory of chemical processes in condensed phase[Invited] Molecular theory of chemical processes in condensed phase [Invited] Molecular theory of chemical processes in condensed phase [Invited] International Symposium on Multi-scale Simulation of Condensed-phase Reacting Systems (MSCRS2016) International Symposium on Multi-scale Simulation of Condensed-phase Reacting Systems (MSCRS2016) International Symposium on Multi-scale Simulation of Condensed-phase Reacting Systems (MSCRS2016) 2016/10/11 English Oral presentation(invited, special) Disclose to all
分子集団・分子集合の理論化学[Invited] 分子集団・分子集合の理論化学 [Invited] 第11回新大先端化学セミナー 第11回新大先端化学セミナー 2016/09/26 Japanese Oral presentation(invited, special) Disclose to all
金属・配位子系における自己集合反応の理論研究 金属・配位子系における自己集合反応の理論研究 第10回分子科学討論会 第10回分子科学討論会 分子科学会 分子科学会 2016/09/15 Japanese Oral presentation(general) Disclose to all
Application of DFT+U with magnetic exchange method to the analysis of redox and magnetic properties of cathode materials of Li-and Na-ion batteries. Application of DFT+U with magnetic exchange method to the analysis of redox and magnetic properties of cathode materials of Li-and Na-ion batteries. Application of DFT+U with magnetic exchange method to the analysis of redox and magnetic properties of cathode materials of Li-and Na-ion batteries. 第10回分子科学討論会 第10回分子科学討論会 第10回分子科学討論会 分子科学会 分子科学会 分子科学会 2016/09/14 English Oral presentation(general) Disclose to all
電極界面での酸化還元反応を扱うための理論的手法の開発 電極界面での酸化還元反応を扱うための理論的手法の開発 第10回分子科学討論会 第10回分子科学討論会 分子科学会 分子科学会 2016/09/14 Japanese Poster presentation Disclose to all
分子性液体における拡散律速反応 分子性液体における拡散律速反応 第10回分子科学討論会 第10回分子科学討論会 分子科学会 分子科学会 2016/09/14 Japanese Oral presentation(general) Disclose to all
ポテンシャルエネルギー曲面から見た分子集合体と構成分子の関係性 ポテンシャルエネルギー曲面から見た分子集合体と構成分子の関係性 第10回分子科学討論会 第10回分子科学討論会 分子科学会 分子科学会 2016/09/13 Japanese Oral presentation(general) Disclose to all
Structural Change of Li-Graphite Intercalation Compounds Structural Change of Li-Graphite Intercalation Compounds Structural Change of Li-Graphite Intercalation Compounds 化学反応経路探索のニューフロンティア2016(SRSP2016) 化学反応経路探索のニューフロンティア2016(SRSP2016) 化学反応経路探索のニューフロンティア2016(SRSP2016) 2016/09/12 Japanese Poster presentation Disclose to all
Evaluation of redox potentials of battery cathodes using self-consistent linear response/DFT+U and DFT+U with magnetic exchange methods. Evaluation of redox potentials of battery cathodes using self-consistent linear response/DFT+U and DFT+U with magnetic exchange methods. Evaluation of redox potentials of battery cathodes using self-consistent linear response/DFT+U and DFT+U with magnetic exchange methods. (ICAMM) International Conference on Advanced Materials Modelling (ICAMM) International Conference on Advanced Materials Modelling (ICAMM) International Conference on Advanced Materials Modelling 2016/09 English Oral presentation(general) Disclose to all
Phenomenological and Molecular approach to Self-Assembly process of metal-ligand system Phenomenological and Molecular approach to Self-Assembly process of metal-ligand system Future of Chemical Physics Future of Chemical Physics 2016/08/31 English Poster presentation Disclose to all
Phenomenological and Molecular approach to Self-Assembly process of metal-ligand system Phenomenological and Molecular approach to Self-Assembly process of metal-ligand system Energy Landscapes: Theory and Applications Energy Landscapes: Theory and Applications 2016/06/28 English Poster presentation Disclose to all
Theoretical study of phenolphthalein in solution Theoretical study of phenolphthalein in solution Theoretical study of phenolphthalein in solution 第32回反応化学討論会 第32回反応化学討論会 第32回反応化学討論会 2016/06/01 English Poster presentation Disclose to all
Energy landscape of intramolecular reactions in metal-ligand self-assembly: Model hamiltonian approach Energy landscape of intramolecular reactions in metal-ligand self-assembly: Model hamiltonian approach Energy landscape of intramolecular reactions in metal-ligand self-assembly: Model hamiltonian approach 第32回反応化学討論会 第32回反応化学討論会 第32回反応化学討論会 2016/06/01 English Poster presentation Disclose to all
ピラミッド型分子の自己集合のエネルギー地形 ピラミッド型分子の自己集合のエネルギー地形 第19回理論化学討論会 第19回理論化学討論会 2016/05/24 Japanese Poster presentation Disclose to all
鏡像電荷MD法による電極界面の溶媒構造についての研究 鏡像電荷MD法による電極界面の溶媒構造についての研究 第19回理論化学討論会 第19回理論化学討論会 2016/05/24 Japanese Poster presentation Disclose to all
金属-配位子系における自己集合反応のためのモデルハミルトニアン 金属-配位子系における自己集合反応のためのモデルハミルトニアン 第19回理論化学討論会 第19回理論化学討論会 2016/05/23 Japanese Poster presentation Disclose to all
分子性液体中における拡散律速反応ダイナミクス 分子性液体中における拡散律速反応ダイナミクス 第19回理論化学討論会 第19回理論化学討論会 2016/05/23 Japanese Poster presentation Disclose to all
アルカリ金属-黒鉛層間化合物の理論的研究 : Li、Na、Kイオン電池負極への応用 アルカリ金属-黒鉛層間化合物の理論的研究 : Li、Na、Kイオン電池負極への応用 第19回理論化学討論会 第19回理論化学討論会 2016/05/23 Japanese Poster presentation Disclose to all
溶液中のフェノールフタレインにおける電子状態と吸光波長に関する理論的研究 溶液中のフェノールフタレインにおける電子状態と吸光波長に関する理論的研究 日本化学会第96春季年会(2016) 日本化学会第96春季年会(2016) 日本化学会 日本化学会 2016/03/27 Japanese Oral presentation(general) Disclose to all
Ab-initio Calculations of Voltage Profile and Phase Stability in Li xC6 Ab-initio Calculations of Voltage Profile and Phase Stability in Li xC6 日本化学会第96春季年会(2016) 日本化学会第96春季年会(2016) 日本化学会 日本化学会 2016/03/27 Japanese Oral presentation(general) Disclose to all
六角形型 Pt(II)環状錯体の自己集合過程:(2)理論的アプローチ 六角形型 Pt(II)環状錯体の自己集合過程:(2)理論的アプローチ 日本化学会第96春季年会(2016) 日本化学会第96春季年会(2016) 日本化学会 日本化学会 2016/03/26 Japanese Oral presentation(general) Disclose to all
鏡像法を用いた電極界面の全原子分子動力学計算 鏡像法を用いた電極界面の全原子分子動力学計算 日本化学会第96春季年会(2016) 日本化学会第96春季年会(2016) 日本化学会 日本化学会 2016/03/25 Japanese Oral presentation(general) Disclose to all
高次三重項状態からの逆系間交差を経由したビスアントラセン誘導体における蛍光 高次三重項状態からの逆系間交差を経由したビスアントラセン誘導体における蛍光 日本化学会第96春季年会(2016) 日本化学会第96春季年会(2016) 日本化学会 日本化学会 2016/03/25 Japanese Oral presentation(general) Disclose to all
Theoretical Chemistry of Self-Assembly Process[Invited] 自己組織化過程の理論化学 [Invited] Theoretical Chemistry of Self-Assembly Process [Invited] 日本化学会第96春季年会(2016) 日本化学会第96春季年会(2016) 日本化学会第96春季年会(2016) 日本化学会 日本化学会 日本化学会 2016/03/24 Japanese Oral presentation(invited, special) Disclose to all
凝縮分子科学系における揺らぎとダイナミクスの統計力学理論: 開発と応用 凝縮分子科学系における揺らぎとダイナミクスの統計力学理論: 開発と応用 計算分子科学研究拠点 第6回研究会 計算分子科学研究拠点 第6回研究会 2016/03/14 Japanese Poster presentation Disclose to all
分子の統計力学:構造揺らぎ・拡散・溶媒和[Invited] 分子の統計力学:構造揺らぎ・拡散・溶媒和 [Invited] 国際高等研究所 国際高等研究所 2016/02/18 Japanese Oral presentation(invited, special) Disclose to all
Ab initio QM/MM calculations of the solvatochromic shifts of a chromophore in ionic liquids Ab initio QM/MM calculations of the solvatochromic shifts of a chromophore in ionic liquids Ab initio QM/MM calculations of the solvatochromic shifts of a chromophore in ionic liquids The 56th Sanibel Symposium The 56th Sanibel Symposium The 56th Sanibel Symposium 2016 English Poster presentation Disclose to all
Theoretical study of the solvation effect on the reductive reaction of vinylene carbonate in Lithium-ion Batteries Theoretical study of the solvation effect on the reductive reaction of vinylene carbonate in Lithium-ion Batteries Theoretical study of the solvation effect on the reductive reaction of vinylene carbonate in Lithium-ion Batteries The 56th Sanibel Symposium The 56th Sanibel Symposium The 56th Sanibel Symposium 2016 English Poster presentation Disclose to all
Multi-scale couplings for chemical processes at molecular level: quantum chemistry and statistical mechanics[Invited] Multi-scale couplings for chemical processes at molecular level: quantum chemistry and statistical mechanics [Invited] Multi-scale couplings for chemical processes at molecular level: quantum chemistry and statistical mechanics [Invited] Pacifichem, Pacifichem, Pacifichem, 2015/12/16 English Oral presentation(invited, special) Disclose to all
凝縮系化学過程の分子理論[Invited] 凝縮系化学過程の分子理論 [Invited] 2015/11/27 Japanese Oral presentation(invited, special) Disclose to all
Molecular theories for self-organization and order formation Molecular theories for self-organization and order formation Molecular theories for self-organization and order formation The 4th International Symposium on Dynamical Ordering of Biomolecular Systems for Creation of Integrated Functions The 4th International Symposium on Dynamical Ordering of Biomolecular Systems for Creation of Integrated Functions The 4th International Symposium on Dynamical Ordering of Biomolecular Systems for Creation of Integrated Functions 2015/11/23 English Poster presentation Disclose to all
Self assembly of gear-shaped amphiphiles into a molecular capsule (nanocube): computational study Self assembly of gear-shaped amphiphiles into a molecular capsule (nanocube): computational study Self assembly of gear-shaped amphiphiles into a molecular capsule (nanocube): computational study The 4th International Symposium on Dynamical Ordering of Biomolecular Systems for Creation of Integrated Functions The 4th International Symposium on Dynamical Ordering of Biomolecular Systems for Creation of Integrated Functions The 4th International Symposium on Dynamical Ordering of Biomolecular Systems for Creation of Integrated Functions 2015/11/23 English Poster presentation Disclose to all
Estimating structural stability of self-assembled clusters Estimating structural stability of self-assembled clusters Estimating structural stability of self-assembled clusters The 4th International Symposium on Dynamical Ordering of Biomolecular Systems for Creation of Integrated Functions The 4th International Symposium on Dynamical Ordering of Biomolecular Systems for Creation of Integrated Functions The 4th International Symposium on Dynamical Ordering of Biomolecular Systems for Creation of Integrated Functions 2015/11/22 English Poster presentation Disclose to all
Master equation analysis on intermediates in self assembly process of an octahedron-shaped coordination capsule Master equation analysis on intermediates in self assembly process of an octahedron-shaped coordination capsule Master equation analysis on intermediates in self assembly process of an octahedron-shaped coordination capsule The 4th International Symposium on Dynamical Ordering of Biomolecular Systems for Creation of Integrated Functions The 4th International Symposium on Dynamical Ordering of Biomolecular Systems for Creation of Integrated Functions The 4th International Symposium on Dynamical Ordering of Biomolecular Systems for Creation of Integrated Functions 2015/11/22 English Poster presentation Disclose to all
Molecular theories for chemical processes in the condensed phase[Invited] Molecular theories for chemical processes in the condensed phase [Invited] Molecular theories for chemical processes in the condensed phase [Invited] Bristol-Heidelberg-Kyoto symposium Bristol-Heidelberg-Kyoto symposium Bristol-Heidelberg-Kyoto symposium 2015/11/06 English Oral presentation(invited, special) Disclose to all
ミクロ相分離イオン液体か_示すソルハ_トクロミス_ムの理論的評価 ミクロ相分離イオン液体か_示すソルハ_トクロミス_ムの理論的評価 第6回イオン液体討論会 第6回イオン液体討論会 イオン液体研究会 イオン液体研究会 2015/10/26 Japanese Poster presentation Disclose to all
電極との静電相互作用を取り入れた電極界面の分子動力学計算 電極との静電相互作用を取り入れた電極界面の分子動力学計算 第38回溶液化学シンポジウム 第38回溶液化学シンポジウム 溶液化学研究会 溶液化学研究会 2015/10/21 Japanese Poster presentation Disclose to all
溶液内分子の電子励起スペクトルの理論研究 溶液内分子の電子励起スペクトルの理論研究 第5回CSJ化学フェスタ 第5回CSJ化学フェスタ 日本化学会 日本化学会 2015/10/15 Japanese Poster presentation Disclose to all
高次三重項状態の関与する発光;ビスアントラセン誘導体の高次三重項状態からの無輻射遷移の抑制 高次三重項状態の関与する発光;ビスアントラセン誘導体の高次三重項状態からの無輻射遷移の抑制 有機EL討論会 第21回例会 有機EL討論会 第21回例会 2015/10/13 Japanese Oral presentation(general) Disclose to all
液体中における時間依存分布関数の分子理論 液体中における時間依存分布関数の分子理論 第9回分子科学討論会 第9回分子科学討論会 分子科学会 分子科学会 2015/09/17 Japanese Poster presentation Disclose to all
Ab initio Calculations of Electrochemical Properties of Cathode Materials for Li- and Na-ion Batteries Ab initio Calculations of Electrochemical Properties of Cathode Materials for Li- and Na-ion Batteries Ab initio Calculations of Electrochemical Properties of Cathode Materials for Li- and Na-ion Batteries 第9回分子科学討論会 第9回分子科学討論会 第9回分子科学討論会 分子科学会 分子科学会 分子科学会 2015/09/16 English Oral presentation(general) Disclose to all
凝縮系の理論化学[Invited] 凝縮系の理論化学 [Invited] 化学反応経路探索のニューフロンティア2015 化学反応経路探索のニューフロンティア2015 2015/09/15 Japanese Oral presentation(invited, special) Disclose to all
振電相互作用密度解析に基づく(6,5)ナノチューブキャップの成長機構 振電相互作用密度解析に基づく(6,5)ナノチューブキャップの成長機構 第49回 フラーレン・ナノチューブ・グラフェン総合シンポジウム 第49回 フラーレン・ナノチューブ・グラフェン総合シンポジウム 2015/09/07 Japanese Poster presentation Disclose to all
分子の対称性と自己集合 分子の対称性と自己集合 第18回理論化学討論会 第18回理論化学討論会 理論化学研究会 理論化学研究会 2015/05/21 Japanese Poster presentation Disclose to all
平均場CDFT/MM法の開発と電子移動反応への応用 平均場CDFT/MM法の開発と電子移動反応への応用 第18回理論化学討論会 第18回理論化学討論会 理論化学研究会 理論化学研究会 2015/05/20 Japanese Oral presentation(general) Disclose to all
マスター方程式に基づく八面体型金属カプセル錯体の自己集合過程 マスター方程式に基づく八面体型金属カプセル錯体の自己集合過程 第18回理論化学討論会 第18回理論化学討論会 理論化学研究会 理論化学研究会 2015/05/20 Japanese Oral presentation(general) Disclose to all
粗視化モデルと分子シミュレーションを用いた分子の自己集合過程に関する研究 粗視化モデルと分子シミュレーションを用いた分子の自己集合過程に関する研究 日本化学会第95春季年会(2015) 日本化学会第95春季年会(2015) 日本化学会 日本化学会 2015/03/29 Japanese Oral presentation(general) Disclose to all
ビチオフェン誘導体の光学的特性に対する溶媒和効果の理論的研究 ビチオフェン誘導体の光学的特性に対する溶媒和効果の理論的研究 日本化学会第95春季年会(2015) 日本化学会第95春季年会(2015) 日本化学会 日本化学会 2015/03/29 Japanese Oral presentation(general) Disclose to all
分子の励起スペクトルに対する溶媒和効果の理論研究 分子の励起スペクトルに対する溶媒和効果の理論研究 日本化学会第95春季年会(2015) 日本化学会第95春季年会(2015) 日本化学会 日本化学会 2015/03/29 Japanese Oral presentation(general) Disclose to all
リチウムイオン電池のグラファイト内部,近傍におけるイオンの分布の解析 リチウムイオン電池のグラファイト内部,近傍におけるイオンの分布の解析 日本化学会第95春季年会(2015) 日本化学会第95春季年会(2015) 日本化学会 日本化学会 2015/03/28 Japanese Oral presentation(general) Disclose to all
L1正則化を用いた不斉触媒反応の定量的構造活性相関モデル構築 L1正則化を用いた不斉触媒反応の定量的構造活性相関モデル構築 日本化学会第95春季年会(2015) 日本化学会第95春季年会(2015) 日本化学会 日本化学会 2015/03/27 Japanese Oral presentation(general) Disclose to all
動的秩序形成の分子理論[Invited] 動的秩序形成の分子理論 [Invited] 日本化学会第95春季年会(2015) 日本化学会第95春季年会(2015) 日本化学会 日本化学会 2015/03/26 Japanese Oral presentation(invited, special) Disclose to all
ガラス転移における構造とフラジリティの関係:レプリカ理論によるアプローチ ガラス転移における構造とフラジリティの関係:レプリカ理論によるアプローチ 日本物理学会第70回年次大会(2015年) 日本物理学会第70回年次大会(2015年) 2015/03/23 Japanese Oral presentation(general) Disclose to all
海ホタルルシフェリン類縁分子の化学発光における溶媒効果に関する理論的研究 海ホタルルシフェリン類縁分子の化学発光における溶媒効果に関する理論的研究 第 12 回京都大学福井謙一記念研究センターシンポジウム 第 12 回京都大学福井謙一記念研究センターシンポジウム 2015/01/23 Japanese Poster presentation Disclose to all
Chemical Processes in Solution Phase at Molecular Level: Reaction, Excitation and Diffusion[Invited] Chemical Processes in Solution Phase at Molecular Level: Reaction, Excitation and Diffusion [Invited] Chemical Processes in Solution Phase at Molecular Level: Reaction, Excitation and Diffusion [Invited] Pure and Applied Chemistry International Conference 2015 (PACCON2015) Pure and Applied Chemistry International Conference 2015 (PACCON2015) Pure and Applied Chemistry International Conference 2015 (PACCON2015) 2015 English Oral presentation(invited, special) Disclose to all
Methods for treating solvent effects: neither implicit nor explicit models.[Invited] Methods for treating solvent effects: neither implicit nor explicit models. [Invited] Methods for treating solvent effects: neither implicit nor explicit models. [Invited] The Seminars Theoretical Chemistry Group The Seminars Theoretical Chemistry Group The Seminars Theoretical Chemistry Group 2014/02/10 English Oral presentation(invited, special) Disclose to all
リチウムイオン二次電池の電解質溶液中における分解反応とイオン拡散 リチウムイオン二次電池の電解質溶液中における分解反応とイオン拡散 第11回京都大学福井謙一記念研究センターシンポジウム 第11回京都大学福井謙一記念研究センターシンポジウム 2014/01/23 Japanese Poster presentation Disclose to all
RISM-SCF-SEDD法による水中のマイケル付加反応に関する理論的研究 RISM-SCF-SEDD法による水中のマイケル付加反応に関する理論的研究 第37回溶液化学シンポジウム 第37回溶液化学シンポジウム 2014 Japanese Poster presentation Disclose to all
電解質溶液中における還元分解反応および電極界面近傍の溶媒和に関する理論的研究 電解質溶液中における還元分解反応および電極界面近傍の溶媒和に関する理論的研究 第37回溶液化学シンポジウム 第37回溶液化学シンポジウム 2014 Japanese Poster presentation Disclose to all
ガラスの微視的構造とフラジリティに関する理論的研究 ガラスの微視的構造とフラジリティに関する理論的研究 第37回溶液化学シンポジウム 第37回溶液化学シンポジウム 2014 Japanese Poster presentation Disclose to all
分子性液体の密度汎関数理論とマスター方程式による分子の自己集合過程の研究 分子性液体の密度汎関数理論とマスター方程式による分子の自己集合過程の研究 第37回溶液化学シンポジウム 第37回溶液化学シンポジウム 2014 Japanese Poster presentation Disclose to all
ゼオライト空孔中の金属イオンに関する理論的研究 ゼオライト空孔中の金属イオンに関する理論的研究 第37回溶液化学シンポジウム 第37回溶液化学シンポジウム 2014 Japanese Poster presentation Disclose to all
液体の積分方程式理論による溶媒和構造の分子レベル解析_固液界面上や生体分子周囲における水和構造解析[Invited] 液体の積分方程式理論による溶媒和構造の分子レベル解析_固液界面上や生体分子周囲における水和構造解析 [Invited] ナノプローブテクノロジー 第167委員会 第76研究会 ナノプローブテクノロジー 第167委員会 第76研究会 2014 Japanese Oral presentation(invited, special) Disclose to all
ドメイン構造を形成するイミダゾリウム系イオン液体の溶媒極性の理論的評価 ドメイン構造を形成するイミダゾリウム系イオン液体の溶媒極性の理論的評価 CSJ化学フェスタ2014 CSJ化学フェスタ2014 2014 Japanese Poster presentation Disclose to all
統計力学に立脚した自己集合分子系のための理論の開発 統計力学に立脚した自己集合分子系のための理論の開発 新学術領域「動的秩序と機能」第1回若手研究会 新学術領域「動的秩序と機能」第1回若手研究会 2014 Japanese Poster presentation Disclose to all
粗視化モデルを用いた両親媒性分子の自己組織化過程の解析 粗視化モデルを用いた両親媒性分子の自己組織化過程の解析 新学術領域「動的秩序と機能」第1回若手研究会 新学術領域「動的秩序と機能」第1回若手研究会 2014 Japanese Poster presentation Disclose to all
A quantum chemical approach to analyze orbital energy shifts of a molecule in solution : decomposition to the interaction sites' contributions A quantum chemical approach to analyze orbital energy shifts of a molecule in solution : decomposition to the interaction sites' contributions A quantum chemical approach to analyze orbital energy shifts of a molecule in solution : decomposition to the interaction sites' contributions 50th Symposium on Theoretical Chemistry 2014 “Quantum Chemistry and Chemical Dynamics" 50th Symposium on Theoretical Chemistry 2014 “Quantum Chemistry and Chemical Dynamics" 50th Symposium on Theoretical Chemistry 2014 “Quantum Chemistry and Chemical Dynamics" 2014 English Poster presentation Disclose to all
Development of three-dimensional Site-site Smoluchowski-Vlasov equation and application to electrolyte solutions Development of three-dimensional Site-site Smoluchowski-Vlasov equation and application to electrolyte solutions Development of three-dimensional Site-site Smoluchowski-Vlasov equation and application to electrolyte solutions EMLG - JMLG annual meeting 2014 Molecular Liquids and Soft Matter from Fundamentals to Applications EMLG - JMLG annual meeting 2014 Molecular Liquids and Soft Matter from Fundamentals to Applications EMLG - JMLG annual meeting 2014 Molecular Liquids and Soft Matter from Fundamentals to Applications 2014 English Poster presentation Disclose to all
A quantum chemical approach to analyze the orbital energy shift of a molecule in solution: decomposition to the solute fragments' contributions A quantum chemical approach to analyze the orbital energy shift of a molecule in solution: decomposition to the solute fragments' contributions A quantum chemical approach to analyze the orbital energy shift of a molecule in solution: decomposition to the solute fragments' contributions EMLG - JMLG annual meeting 2014 Molecular Liquids and Soft Matter from Fundamentals to Applications EMLG - JMLG annual meeting 2014 Molecular Liquids and Soft Matter from Fundamentals to Applications EMLG - JMLG annual meeting 2014 Molecular Liquids and Soft Matter from Fundamentals to Applications 2014 English Poster presentation Disclose to all
3次元溶媒和理論(MC-MOZ法)と量子化学の結合による溶液内化学過程に対する新規方法論の開発 3次元溶媒和理論(MC-MOZ法)と量子化学の結合による溶液内化学過程に対する新規方法論の開発 第8回分子科学討論会 第8回分子科学討論会 2014 Japanese Oral presentation(general) Disclose to all
HMB/TCNE錯体の電荷移動に関する理論的研究 HMB/TCNE錯体の電荷移動に関する理論的研究 第8回分子科学討論会 第8回分子科学討論会 2014 Japanese Poster presentation Disclose to all
ウイルスのカプシド形成の粗視化モデル系の理論研究:分子性液体の密度汎関数理論に基づく形成過程 ウイルスのカプシド形成の粗視化モデル系の理論研究:分子性液体の密度汎関数理論に基づく形成過程 第8回分子科学討論会 第8回分子科学討論会 2014 Japanese Poster presentation Disclose to all
自己組織化ナノキューブの粗視化モデル 自己組織化ナノキューブの粗視化モデル 第8回分子科学討論会 第8回分子科学討論会 2014 Japanese Poster presentation Disclose to all
A study of virus capsid formation based on RISM theory A study of virus capsid formation based on RISM theory A study of virus capsid formation based on RISM theory Energy Landscapes: From Single Molecules to Soft Matter Energy Landscapes: From Single Molecules to Soft Matter Energy Landscapes: From Single Molecules to Soft Matter 2014 English Poster presentation Disclose to all
フェロセン系イオン液体の電子物性に関する理論的研究 フェロセン系イオン液体の電子物性に関する理論的研究 第17回理論化学討論会 第17回理論化学討論会 2014 Japanese Poster presentation Disclose to all
積分方程式理論に基づく二次元液晶モデル 積分方程式理論に基づく二次元液晶モデル 第17回理論化学討論会 第17回理論化学討論会 2014 Japanese Poster presentation Disclose to all
凝縮系における自己集合過程の分子統計力学理論 凝縮系における自己集合過程の分子統計力学理論 第17回理論化学討論会 第17回理論化学討論会 2014 Japanese Poster presentation Disclose to all
GFP 発色団の溶液中での光吸収の理論的考察 GFP 発色団の溶液中での光吸収の理論的考察 日本化学会第94春季年会 日本化学会第94春季年会 2014 Japanese Oral presentation(general) Disclose to all
RISM-SCF-SEDD 法を用いた純溶媒中およびDMSO‐H2O 混合溶媒中における塩化ナトリウムの優先溶媒和に関する研究 RISM-SCF-SEDD 法を用いた純溶媒中およびDMSO‐H2O 混合溶媒中における塩化ナトリウムの優先溶媒和に関する研究 日本化学会第94春季年会 日本化学会第94春季年会 2014 Japanese Oral presentation(general) Disclose to all
RISM-SCF-SEDD法によるエチレンカーボネイトの還元分解反応の理論的研究 RISM-SCF-SEDD法によるエチレンカーボネイトの還元分解反応の理論的研究 日本化学会第94春季年会 日本化学会第94春季年会 2014 Japanese Oral presentation(general) Disclose to all
Molecular theories for self-_organization and order formation[Invited] Molecular theories for self-_organization and order formation [Invited] Molecular theories for self-_organization and order formation [Invited] The 2nd International Symposium on Dynamical Ordering of Biomolecular Systems for Creation of Integrated Functions The 2nd International Symposium on Dynamical Ordering of Biomolecular Systems for Creation of Integrated Functions The 2nd International Symposium on Dynamical Ordering of Biomolecular Systems for Creation of Integrated Functions 2014 English Oral presentation(invited, special) Disclose to all
An integral equation theory for liquid crystal An integral equation theory for liquid crystal An integral equation theory for liquid crystal The 2nd International Symposium on Dynamical Ordering of Biomolecular Systems for Creation of Integrated Functions The 2nd International Symposium on Dynamical Ordering of Biomolecular Systems for Creation of Integrated Functions The 2nd International Symposium on Dynamical Ordering of Biomolecular Systems for Creation of Integrated Functions 2014 English Poster presentation Disclose to all
Development of three-dimensional SSSV equation Development of three-dimensional SSSV equation Development of three-dimensional SSSV equation The 2nd International Symposium on Dynamical Ordering of Biomolecular Systems for Creation of Integrated Functions The 2nd International Symposium on Dynamical Ordering of Biomolecular Systems for Creation of Integrated Functions The 2nd International Symposium on Dynamical Ordering of Biomolecular Systems for Creation of Integrated Functions 2014 English Poster presentation Disclose to all
Structural fluctuation of N-alkanes and amino acids in aqueous solution: theoretical study based on integral equation for flexible molecules Structural fluctuation of N-alkanes and amino acids in aqueous solution: theoretical study based on integral equation for flexible molecules Structural fluctuation of N-alkanes and amino acids in aqueous solution: theoretical study based on integral equation for flexible molecules The 2nd International Symposium on Dynamical Ordering of Biomolecular Systems for Creation of Integrated Functions The 2nd International Symposium on Dynamical Ordering of Biomolecular Systems for Creation of Integrated Functions The 2nd International Symposium on Dynamical Ordering of Biomolecular Systems for Creation of Integrated Functions 2014 English Poster presentation Disclose to all
A theoretical study on the optical absorption of the GFPchromophore in solutions A theoretical study on the optical absorption of the GFPchromophore in solutions A theoretical study on the optical absorption of the GFPchromophore in solutions The 2nd International Symposium on Dynamical Ordering of Biomolecular Systems for Creation of Integrated Functions The 2nd International Symposium on Dynamical Ordering of Biomolecular Systems for Creation of Integrated Functions The 2nd International Symposium on Dynamical Ordering of Biomolecular Systems for Creation of Integrated Functions 2014 English Poster presentation Disclose to all
液体の理論化学[Invited] 液体の理論化学 [Invited] 九州大学理学部化学 公開講演会 最新化学談話シリーズ 九州大学理学部化学 公開講演会 最新化学談話シリーズ 2013/12/13 Japanese Oral presentation(invited, special) Disclose to all
Molecular Level Theories for Chemical Phenomena in Solution Systems[Invited] Molecular Level Theories for Chemical Phenomena in Solution Systems [Invited] 第5回凝縮系理論セミナー 第5回凝縮系理論セミナー 2013/11/21 Japanese Oral presentation(invited, special) Disclose to all
分子集積と秩序形成の分子理論[Invited] 分子集積と秩序形成の分子理論 [Invited] 新学術領域「動的秩序と機能」第一回公開シンポジウム 新学術領域「動的秩序と機能」第一回公開シンポジウム 2013/10/02 Japanese Oral presentation(invited, special) Disclose to all
構造揺らぎと集積化の分子理論[Invited] 構造揺らぎと集積化の分子理論 [Invited] 国際高等研究所 国際高等研究所 2013/08/08 Japanese Oral presentation(invited, special) Disclose to all
Theoretical Study of the Additive Decomposition in Lithium-Ion Batteries Theoretical Study of the Additive Decomposition in Lithium-Ion Batteries Theoretical Study of the Additive Decomposition in Lithium-Ion Batteries 33rd International Conference on Solution Chemistry 33rd International Conference on Solution Chemistry 33rd International Conference on Solution Chemistry 2013/07/12 English Poster presentation Disclose to all
Integral Equation Theory for Solvation Effects on Molecular Structural Fluctuation Integral Equation Theory for Solvation Effects on Molecular Structural Fluctuation Integral Equation Theory for Solvation Effects on Molecular Structural Fluctuation 33rd International Conference on Solution Chemistry 33rd International Conference on Solution Chemistry 33rd International Conference on Solution Chemistry 2013/07/12 English Poster presentation Disclose to all
Molecular Statistical Mechanics of Chemical Reactions in Solution Phase[Invited] Molecular Statistical Mechanics of Chemical Reactions in Solution Phase [Invited] Molecular Statistical Mechanics of Chemical Reactions in Solution Phase [Invited] 3rd International Conference on Molecular Simulation( ICMS2013) 3rd International Conference on Molecular Simulation( ICMS2013) 3rd International Conference on Molecular Simulation( ICMS2013) 2013 English Oral presentation(invited, special) Disclose to all
"Molecular Theories of Solvation, Fluctuation and Diffusion in Aqueous Solution"[Invited] "Molecular Theories of Solvation, Fluctuation and Diffusion in Aqueous Solution" [Invited] "Molecular Theories of Solvation, Fluctuation and Diffusion in Aqueous Solution" [Invited] 6th Japan-Korea Seminars on Biomolecular Science: Experiments and Simulation 6th Japan-Korea Seminars on Biomolecular Science: Experiments and Simulation 6th Japan-Korea Seminars on Biomolecular Science: Experiments and Simulation 2013 English Oral presentation(invited, special) Disclose to all
レニウムと第一周期遷移金属からなる一次元鎖錯体の磁気的性質に関する理論的研究 レニウムと第一周期遷移金属からなる一次元鎖錯体の磁気的性質に関する理論的研究 錯体化学会第63回討論会 錯体化学会第63回討論会 2013 Japanese Oral presentation(general) Disclose to all
励起状態プロトン移動反応からみたイオン液体中での溶媒和の不均一性 励起状態プロトン移動反応からみたイオン液体中での溶媒和の不均一性 第7回分子科学討論会 第7回分子科学討論会 2013 Japanese Oral presentation(general) Disclose to all
固体中で励起した分子の構造緩和に関する理論的研究 固体中で励起した分子の構造緩和に関する理論的研究 第7回分子科学討論会 第7回分子科学討論会 2013 Japanese Poster presentation Disclose to all
フェロセニウム系イオン液体の構造に関する理論的研究 フェロセニウム系イオン液体の構造に関する理論的研究 第7回分子科学討論会 第7回分子科学討論会 2013 Japanese Poster presentation Disclose to all
三次元SSSV方程式の開発 三次元SSSV方程式の開発 第7回分子科学討論会 第7回分子科学討論会 2013 Japanese Poster presentation Disclose to all
溶液中における直鎖状分子の構造揺らぎのための積分方程式理論 溶液中における直鎖状分子の構造揺らぎのための積分方程式理論 第7回分子科学討論会 第7回分子科学討論会 2013 Japanese Poster presentation Disclose to all
双直交基底第二量子化に基づく 波動関数解析手法 双直交基底第二量子化に基づく 波動関数解析手法 第7回分子科学討論会 第7回分子科学討論会 2013 Japanese Poster presentation Disclose to all
イオン液体中での溶媒和の不均一性の励起状態プロトン移動反応に及ぼす効果 イオン液体中での溶媒和の不均一性の励起状態プロトン移動反応に及ぼす効果 第36回溶液化学シンポジウム 第36回溶液化学シンポジウム 2013 Japanese Oral presentation(general) Disclose to all
積分方程式理論を用いた液晶の配向性に関する研究 積分方程式理論を用いた液晶の配向性に関する研究 第36回溶液化学シンポジウム 第36回溶液化学シンポジウム 2013 Japanese Poster presentation Disclose to all
水溶液中におけるアミノ酸の構造揺らぎに関する理論的研究 水溶液中におけるアミノ酸の構造揺らぎに関する理論的研究 第36回溶液化学シンポジウム 第36回溶液化学シンポジウム 2013 Japanese Poster presentation Disclose to all
方程式の三次元化および電解質溶液への適用 方程式の三次元化および電解質溶液への適用 第36回溶液化学シンポジウム 第36回溶液化学シンポジウム 2013 Japanese Poster presentation Disclose to all
リチウムイオン二次電池の電解質溶液中におけるビニレンカーボネート分解反応に関する研究 リチウムイオン二次電池の電解質溶液中におけるビニレンカーボネート分解反応に関する研究 第16回理論化学討論会 第16回理論化学討論会 2013 Japanese Oral presentation(general) Disclose to all
分子の構造揺らぎに対する溶媒和効果の積分方程式理論 分子の構造揺らぎに対する溶媒和効果の積分方程式理論 第16回理論化学討論会 第16回理論化学討論会 2013 Japanese Oral presentation(general) Disclose to all
溶液内化学過程の分子理論[Invited] 溶液内化学過程の分子理論 [Invited] メゾスコピックアーキテクチャーの化学 メゾスコピックアーキテクチャーの化学 2013 Japanese Oral presentation(invited, special) Disclose to all
溶液内化学過程の理論化学: 量子化学と統計力学[Invited] 溶液内化学過程の理論化学: 量子化学と統計力学 [Invited] 国際高等研究所 国際高等研究所 2013 Japanese Oral presentation(invited, special) Disclose to all
Molecular theory of chemical processes in solution: Efficient Models for Chemical Reaction and Equilibrium in Solution Phase[Invited] Molecular theory of chemical processes in solution: Efficient Models for Chemical Reaction and Equilibrium in Solution Phase [Invited] Molecular theory of chemical processes in solution: Efficient Models for Chemical Reaction and Equilibrium in Solution Phase [Invited] 2013 Workshop on 3DRISM/RISM: Present and Future 2013 Workshop on 3DRISM/RISM: Present and Future 2013 Workshop on 3DRISM/RISM: Present and Future 2013 English Oral presentation(invited, special) Disclose to all
RISM-SCF-SEDD 法による水中のCo(III)-システイン錯体の溶媒和構造に関する理論的研究 RISM-SCF-SEDD 法による水中のCo(III)-システイン錯体の溶媒和構造に関する理論的研究 日本化学会第93春季年会 日本化学会第93春季年会 2013 Japanese Oral presentation(general) Disclose to all
RISM-SCF-SEDD法を用いたメロシアニンのソルバトクロミズムに関する理論的研究 RISM-SCF-SEDD法を用いたメロシアニンのソルバトクロミズムに関する理論的研究 日本化学会第93春季年会 日本化学会第93春季年会 2013 Japanese Oral presentation(general) Disclose to all
RISM-SCF-SEDD法を用いた水中におけるフラビン化学種の理論的研究 RISM-SCF-SEDD法を用いた水中におけるフラビン化学種の理論的研究 日本化学会第93春季年会 日本化学会第93春季年会 2013 Japanese Oral presentation(general) Disclose to all
第1周期遷移金属からなるシアノ架橋1次元鎖型錯体の磁気的性質に関する理論的研究 第1周期遷移金属からなるシアノ架橋1次元鎖型錯体の磁気的性質に関する理論的研究 日本化学会第93春季年会 日本化学会第93春季年会 2013 Japanese Oral presentation(general) Disclose to all
燐光性白金(II)錯体の結晶中の発光に関する理論的研究 燐光性白金(II)錯体の結晶中の発光に関する理論的研究 日本化学会第93春季年会 日本化学会第93春季年会 2013 Japanese Oral presentation(general) Disclose to all
ジヨードテトラフルオロエタンの溶液内光解離反応に関する理論的研究 ジヨードテトラフルオロエタンの溶液内光解離反応に関する理論的研究 日本化学会第93春季年会 日本化学会第93春季年会 2013 Japanese Oral presentation(general) Disclose to all
"A Molecular Level Study of Selective Cation Capture by a Host-Guest Mechanism for 25,26,27,28-Tetramethoxycalix[4]Arene in MClO4Solution (M=Na, K)" "A Molecular Level Study of Selective Cation Capture by a Host-Guest Mechanism for 25,26,27,28-Tetramethoxycalix[4]Arene in MClO4Solution (M=Na, K)" "A Molecular Level Study of Selective Cation Capture by a Host-Guest Mechanism for 25,26,27,28-Tetramethoxycalix[4]Arene in MClO4Solution (M=Na, K)" 新学術領域研究「揺らぎと生体機能」第6回公開シンポジウム 新学術領域研究「揺らぎと生体機能」第6回公開シンポジウム 新学術領域研究「揺らぎと生体機能」第6回公開シンポジウム 2012 Japanese Poster presentation Disclose to all
三次元溶媒和構造の分布関数理論[Invited] 三次元溶媒和構造の分布関数理論 [Invited] 第3回 CMSI 研究会〜超並列計算が拓く新しい計算物質科学〜 第3回 CMSI 研究会〜超並列計算が拓く新しい計算物質科学〜 2012 Japanese Oral presentation(invited, special) Disclose to all
"Molecular Theory of Chemical Processes in Solution: Chemical Reaction, Equilibrium and Dynamics"[Invited] "Molecular Theory of Chemical Processes in Solution: Chemical Reaction, Equilibrium and Dynamics" [Invited] "Molecular Theory of Chemical Processes in Solution: Chemical Reaction, Equilibrium and Dynamics" [Invited] "Workshop on Structure and Dynamics of Water in Gas, Liquid and Solid Phases" "Workshop on Structure and Dynamics of Water in Gas, Liquid and Solid Phases" "Workshop on Structure and Dynamics of Water in Gas, Liquid and Solid Phases" 2012 English Oral presentation(invited, special) Disclose to all
直鎖状分子における構造揺らぎの解析的分子モデル 直鎖状分子における構造揺らぎの解析的分子モデル 第35回溶液化学シンポジウム 第35回溶液化学シンポジウム 2012 Japanese Poster presentation Disclose to all
分子の構造揺らぎに対する水和効果の理論研究 分子の構造揺らぎに対する水和効果の理論研究 第35回溶液化学シンポジウム 第35回溶液化学シンポジウム 2012 Japanese Poster presentation Disclose to all
光励起プロトン移動反応の励起波長依存性の研究 光励起プロトン移動反応の励起波長依存性の研究 第35回溶液化学シンポジウム 第35回溶液化学シンポジウム 2012 Japanese Poster presentation Disclose to all
Cr(?)、Co(?)のオキサラト架橋錯体の磁気異方性に関する理論的研究 Cr(?)、Co(?)のオキサラト架橋錯体の磁気異方性に関する理論的研究 錯体化学会第62回討論会 錯体化学会第62回討論会 2012 Japanese Disclose to all
サーモクロミック銅(?)錯体に関する理論的研究 サーモクロミック銅(?)錯体に関する理論的研究 錯体化学会第62回討論会 錯体化学会第62回討論会 2012 Japanese Disclose to all
イオン液体中の光誘起分子内プロトン移動反応の励起波長依存性と不均一構造の関連 イオン液体中の光誘起分子内プロトン移動反応の励起波長依存性と不均一構造の関連 第6回分子科学討論会 第6回分子科学討論会 2012 Japanese Oral presentation(general) Disclose to all
Ru触媒による水の分解反応に関する理論的研究 Ru触媒による水の分解反応に関する理論的研究 第6回分子科学討論会 第6回分子科学討論会 2012 Japanese Poster presentation Disclose to all
有機ラジカルを配位子とするCo(?)錯体の磁性に関する理論的研究 有機ラジカルを配位子とするCo(?)錯体の磁性に関する理論的研究 第6回分子科学討論会 第6回分子科学討論会 2012 Japanese Poster presentation Disclose to all
CPMDを用いた梯子型π共役化合物の発光に関する理論的研究 CPMDを用いた梯子型π共役化合物の発光に関する理論的研究 第6回分子科学討論会 第6回分子科学討論会 2012 Japanese Poster presentation Disclose to all
ゆらぎと水の理論化学[Invited] ゆらぎと水の理論化学 [Invited] 新学術領域研究「揺らぎと生体機能」・「水を主役としたATPエネルギー変換」合同公開シンポジウム 新学術領域研究「揺らぎと生体機能」・「水を主役としたATPエネルギー変換」合同公開シンポジウム 2012 Japanese Oral presentation(invited, special) Disclose to all
積分方程式理論に立脚した構造揺らぎの統計力学とダイナミックス 積分方程式理論に立脚した構造揺らぎの統計力学とダイナミックス 新学術領域研究「揺らぎと生体機能」合同班会議 新学術領域研究「揺らぎと生体機能」合同班会議 2012 Japanese Oral presentation(general) Disclose to all
水素結合構造とその理論化学[Invited] 水素結合構造とその理論化学 [Invited] 第6回分子科学シンポジウム 第6回分子科学シンポジウム 2012 Japanese Oral presentation(invited, special) Disclose to all
オキサラト架橋した多核金属錯体の磁気異方性に関する理論的研究 オキサラト架橋した多核金属錯体の磁気異方性に関する理論的研究 第15回理論化学討論会 第15回理論化学討論会 2012 Japanese Oral presentation(general) Disclose to all
ホスホール誘導体が示すソルバトクロミズムに関する分子論的研究 ホスホール誘導体が示すソルバトクロミズムに関する分子論的研究 第15回理論化学討論会 第15回理論化学討論会 2012 Japanese Poster presentation Disclose to all
水中におけるアニリンのイオン化と溶媒和ダイナミクスに関する理論的研究 水中におけるアニリンのイオン化と溶媒和ダイナミクスに関する理論的研究 第15回理論化学討論会 第15回理論化学討論会 2012 Japanese Poster presentation Disclose to all
CASVB 法による有機金属化学反応の微視的理解:C−C 結合切断反応への応用 CASVB 法による有機金属化学反応の微視的理解:C−C 結合切断反応への応用 第15回理論化学討論会 第15回理論化学討論会 2012 Japanese Oral presentation(general) Disclose to all
水溶液中でのアニリンのイオン化に関する理論的研究 水溶液中でのアニリンのイオン化に関する理論的研究 日本化学会第92春季年会 日本化学会第92春季年会 2012 Japanese Oral presentation(general) Disclose to all
梯子型π共役化合物の固体中の発光に関する理論研究 梯子型π共役化合物の固体中の発光に関する理論研究 日本化学会第92春季年会 日本化学会第92春季年会 2012 Japanese Oral presentation(general) Disclose to all
オキサラト架橋した多核金属錯体の磁性に関する理論的研究 オキサラト架橋した多核金属錯体の磁性に関する理論的研究 日本化学会第92春季年会 日本化学会第92春季年会 2012 Japanese Oral presentation(general) Disclose to all
"RISM-SCF-SEDD法を用いた2,5-diphenylphospholeのソルバトクロミズムに関する研究" "RISM-SCF-SEDD法を用いた2,5-diphenylphospholeのソルバトクロミズムに関する研究" 日本化学会第92春季年会 日本化学会第92春季年会 2012 Japanese Oral presentation(general) Disclose to all
"poly(quinoxaline-2,3-diyl)sの螺旋構造と安定性に関する理論的研究" "poly(quinoxaline-2,3-diyl)sの螺旋構造と安定性に関する理論的研究" 日本化学会第92春季年会 日本化学会第92春季年会 2012 Japanese Oral presentation(general) Disclose to all
An ab initio study on an excited-state intramolecular proton transfer reaction in ionic liquids An ab initio study on an excited-state intramolecular proton transfer reaction in ionic liquids An ab initio study on an excited-state intramolecular proton transfer reaction in ionic liquids The 52nd Sanibel Symposium The 52nd Sanibel Symposium The 52nd Sanibel Symposium 2012 English Poster presentation Disclose to all
A Theoretical Study on Ionization of Aniline in Aqueous Solution A Theoretical Study on Ionization of Aniline in Aqueous Solution A Theoretical Study on Ionization of Aniline in Aqueous Solution The International Conference on Statistical Mechanics of Liquids:From Water to Biomolecules The International Conference on Statistical Mechanics of Liquids:From Water to Biomolecules The International Conference on Statistical Mechanics of Liquids:From Water to Biomolecules 2012 English Poster presentation Disclose to all
Accurate evaluation of solvation free energy in integral equation theory for molecular liquids Accurate evaluation of solvation free energy in integral equation theory for molecular liquids Accurate evaluation of solvation free energy in integral equation theory for molecular liquids The International Conference on Statistical Mechanics of Liquids:From Water to Biomolecules The International Conference on Statistical Mechanics of Liquids:From Water to Biomolecules The International Conference on Statistical Mechanics of Liquids:From Water to Biomolecules 2012 English Poster presentation Disclose to all
"A theoretical study of the helical structure and stability of poly(quinoxaline-2,3-dily)s" "A theoretical study of the helical structure and stability of poly(quinoxaline-2,3-dily)s" "A theoretical study of the helical structure and stability of poly(quinoxaline-2,3-dily)s" The International Conference on Statistical Mechanics of Liquids:From Water to Biomolecules The International Conference on Statistical Mechanics of Liquids:From Water to Biomolecules The International Conference on Statistical Mechanics of Liquids:From Water to Biomolecules 2012 English Poster presentation Disclose to all
A RISM-SCF-SEDD study on an intramolecular proton transfer reaction in ionic liquids A RISM-SCF-SEDD study on an intramolecular proton transfer reaction in ionic liquids A RISM-SCF-SEDD study on an intramolecular proton transfer reaction in ionic liquids The International Conference on Statistical Mechanics of Liquids:From Water to Biomolecules The International Conference on Statistical Mechanics of Liquids:From Water to Biomolecules The International Conference on Statistical Mechanics of Liquids:From Water to Biomolecules 2012 English Poster presentation Disclose to all
Theoretical study of solvatochromism in 2.5-diphenylphosphole using RISM-SCF- SEDD method Theoretical study of solvatochromism in 2.5-diphenylphosphole using RISM-SCF- SEDD method Theoretical study of solvatochromism in 2.5-diphenylphosphole using RISM-SCF- SEDD method The International Conference on Statistical Mechanics of Liquids:From Water to Biomolecules The International Conference on Statistical Mechanics of Liquids:From Water to Biomolecules The International Conference on Statistical Mechanics of Liquids:From Water to Biomolecules 2012 English Poster presentation Disclose to all
Development of a 2D-RISM equation and its application to solid-liquid interface Development of a 2D-RISM equation and its application to solid-liquid interface Development of a 2D-RISM equation and its application to solid-liquid interface World Association of Theoretical and Computational Chemists (WATOC) World Association of Theoretical and Computational Chemists (WATOC) World Association of Theoretical and Computational Chemists (WATOC) 2011 English Poster presentation Disclose to all
Theoretical studies on proton and hydrogen bonding in biological molecules Theoretical studies on proton and hydrogen bonding in biological molecules Theoretical studies on proton and hydrogen bonding in biological molecules 特定領域研究「高次系分子科学」第5回公開シンポジウム 特定領域研究「高次系分子科学」第5回公開シンポジウム 特定領域研究「高次系分子科学」第5回公開シンポジウム 2011 Japanese Oral presentation(general) Disclose to all
The development of 2D-RISM equation for solvation structure near solid-liquid interface The development of 2D-RISM equation for solvation structure near solid-liquid interface The development of 2D-RISM equation for solvation structure near solid-liquid interface 特定領域研究「高次系分子科学」第5回公開シンポジウム 特定領域研究「高次系分子科学」第5回公開シンポジウム 特定領域研究「高次系分子科学」第5回公開シンポジウム 2011 Japanese Poster presentation Disclose to all
積分方程式理論に立脚した構造揺らぎの統計力学とダイナミックス 積分方程式理論に立脚した構造揺らぎの統計力学とダイナミックス 新学術領域研究「揺らぎと生体機能」合同班会議 新学術領域研究「揺らぎと生体機能」合同班会議 2011 Japanese Oral presentation(general) Disclose to all
An Application of RISM Method Incorporating Intramolecular Fluctuation An Application of RISM Method Incorporating Intramolecular Fluctuation An Application of RISM Method Incorporating Intramolecular Fluctuation The 5th Mini-Symposium on Liquids The 5th Mini-Symposium on Liquids The 5th Mini-Symposium on Liquids 2011 English Poster presentation Disclose to all
水と液体の分子理論[Invited] 水と液体の分子理論 [Invited] 神戸大学 セミナー 神戸大学 セミナー 2011 Japanese Oral presentation(invited, special) Disclose to all
分子レベルで見る化学過程の理論[Invited] 分子レベルで見る化学過程の理論 [Invited] 分子研シンポジウム2011 分子研シンポジウム2011 2011 Japanese Oral presentation(invited, special) Disclose to all
メタノール中でのエチレンの臭素付加反応における理論的研究 メタノール中でのエチレンの臭素付加反応における理論的研究 第14回理論化学討論会 第14回理論化学討論会 2011 Japanese Poster presentation Disclose to all
第一原理分子動力学法によるサーモクロミック銅(II)錯体に関する理論的研究 第一原理分子動力学法によるサーモクロミック銅(II)錯体に関する理論的研究 第14回理論化学討論会 第14回理論化学討論会 2011 Japanese Oral presentation(general) Disclose to all
Chemical Processes in Solution Phase based on the RISM family[Invited] Chemical Processes in Solution Phase based on the RISM family [Invited] Chemical Processes in Solution Phase based on the RISM family [Invited] "International Symposium on Molecular Science of Fluctuations toward Biological Functions, "Elemental Processes of Life Phenomena, revealed by the RISM/3D-RISM Theory" "International Symposium on Molecular Science of Fluctuations toward Biological Functions, "Elemental Processes of Life Phenomena, revealed by the RISM/3D-RISM Theory" "International Symposium on Molecular Science of Fluctuations toward Biological Functions, "Elemental Processes of Life Phenomena, revealed by the RISM/3D-RISM Theory" 2011 English Oral presentation(invited, special) Disclose to all
水和と構造揺らぎの分子理論[Invited] 水和と構造揺らぎの分子理論 [Invited] 文部科学省「革新的ハイパフォーマンス・コンピューティング・インフラ(HPCI)の構築」次世代スーパーコンピュータ戦略分野2「新物質・エネルギー創成」計算物質科学イニシアティブ(CMSI)計算分子科学拠点 第1回研究会 文部科学省「革新的ハイパフォーマンス・コンピューティング・インフラ(HPCI)の構築」次世代スーパーコンピュータ戦略分野2「新物質・エネルギー創成」計算物質科学イニシアティブ(CMSI)計算分子科学拠点 第1回研究会 2011 Japanese Oral presentation(invited, special) Disclose to all
プロトン・水素結合と生体分子の理論化学 プロトン・水素結合と生体分子の理論化学 特定領域研究「高次系分子科学」第6回合同班会議 特定領域研究「高次系分子科学」第6回合同班会議 2011 Japanese Oral presentation(general) Disclose to all
液体の計算分子科学〜化学反応・熱揺らぎ・柔軟性〜[Invited] 液体の計算分子科学〜化学反応・熱揺らぎ・柔軟性〜 [Invited] 計算材料科学研究拠点 第2回シンポジウム 計算材料科学研究拠点 第2回シンポジウム 2011 Japanese Oral presentation(invited, special) Disclose to all
溶液内化学過程の分子理論[Invited] 溶液内化学過程の分子理論 [Invited] 三菱マテリアル講演会 三菱マテリアル講演会 2011 Japanese Oral presentation(invited, special) Disclose to all
イオン液体中におけるフラボノール誘導体のプロトン移動反応: 自由エネルギー面に基づく理論的研究 イオン液体中におけるフラボノール誘導体のプロトン移動反応: 自由エネルギー面に基づく理論的研究 第34回溶液化学シンポジウム 第34回溶液化学シンポジウム 2011 Japanese Oral presentation(general) Disclose to all
イオン液体中における分子内プロトン移動反応に関する理論的研究 イオン液体中における分子内プロトン移動反応に関する理論的研究 第5回分子科学討論会 第5回分子科学討論会 2011 Japanese Poster presentation Disclose to all
溶媒和自由エネルギーの計算とその補正法: 分子性液体論によるアプローチ 溶媒和自由エネルギーの計算とその補正法: 分子性液体論によるアプローチ 第5回分子科学討論会 第5回分子科学討論会 2011 Japanese Oral presentation(general) Disclose to all
多孔性Fe(II)Pt(II)錯体のゲスト誘起スピン転移に関する理論的研究 多孔性Fe(II)Pt(II)錯体のゲスト誘起スピン転移に関する理論的研究 第5回分子科学討論会 第5回分子科学討論会 2011 Japanese Oral presentation(general) Disclose to all
炭酸脱水酵素(CAII)内部の水素結合ネットワークとそのモデル錯体の触媒機構に関する理論的研究 炭酸脱水酵素(CAII)内部の水素結合ネットワークとそのモデル錯体の触媒機構に関する理論的研究 第5回分子科学討論会 第5回分子科学討論会 2011 Japanese Poster presentation Disclose to all
多孔性Fe(II)Pt(II)錯体のゲスト誘起スピン転移に関する理論的研究:エントロピーの観点から 多孔性Fe(II)Pt(II)錯体のゲスト誘起スピン転移に関する理論的研究:エントロピーの観点から 第61回錯体化学討論会 第61回錯体化学討論会 2011 Japanese Oral presentation(general) Disclose to all
Development and Applications of Theoretical Methods for Solvated Molecular System Development and Applications of Theoretical Methods for Solvated Molecular System Development and Applications of Theoretical Methods for Solvated Molecular System ISTCP-VII ISTCP-VII ISTCP-VII 2011 English Poster presentation Disclose to all
Using Statistical Mechanics in Chemistry: Chemical Phenomena in Solution Phase[Invited] Using Statistical Mechanics in Chemistry: Chemical Phenomena in Solution Phase [Invited] Using Statistical Mechanics in Chemistry: Chemical Phenomena in Solution Phase [Invited] Fukui International Symposium for Theoretical Chemistry (FISTC) Fukui International Symposium for Theoretical Chemistry (FISTC) Fukui International Symposium for Theoretical Chemistry (FISTC) 2011 English Oral presentation(invited, special) Disclose to all
Impact of solvation: efficient models for chemical reaction and equilibrium in solution phase.[Invited] Impact of solvation: efficient models for chemical reaction and equilibrium in solution phase. [Invited] Impact of solvation: efficient models for chemical reaction and equilibrium in solution phase. [Invited] World Association of Theoretical and Computational Chemists (WATOC) World Association of Theoretical and Computational Chemists (WATOC) World Association of Theoretical and Computational Chemists (WATOC) 2011 English Oral presentation(invited, special) Disclose to all
Theories of Fluctuations: Solvation and Molecular Structure[Invited] Theories of Fluctuations: Solvation and Molecular Structure [Invited] Theories of Fluctuations: Solvation and Molecular Structure [Invited] The 4th International Symposium on "Molecular Science of Fluctuations toward Biological Functions The 4th International Symposium on "Molecular Science of Fluctuations toward Biological Functions The 4th International Symposium on "Molecular Science of Fluctuations toward Biological Functions 2010 English Oral presentation(invited, special) Disclose to all
多成分溶媒に拡張したMC-MOZ理論による溶媒和自由エネルギーの計 多成分溶媒に拡張したMC-MOZ理論による溶媒和自由エネルギーの計 第33回溶液化学シンポジウム 第33回溶液化学シンポジウム 2010 Japanese Oral presentation(general) Disclose to all
2D-RISM方程式の開発と固液界面への応用 2D-RISM方程式の開発と固液界面への応用 第33回溶液化学シンポジウム 第33回溶液化学シンポジウム 2010 Japanese Oral presentation(general) Disclose to all
水中におけるフッ化マグネシウム錯体の配位数のpF依存性 水中におけるフッ化マグネシウム錯体の配位数のpF依存性 第33回溶液化学シンポジウム 第33回溶液化学シンポジウム 2010 Japanese Poster presentation Disclose to all
セルロースの熱分解反応:単分子鎖と多分子鎖の相違 セルロースの熱分解反応:単分子鎖と多分子鎖の相違 第4回分子科学討論会 第4回分子科学討論会 2010 Japanese Poster presentation Disclose to all
脱プロトン化によるPYP色素(p-クマル酸)の吸収スペクトルシフトの機構解明 脱プロトン化によるPYP色素(p-クマル酸)の吸収スペクトルシフトの機構解明 第4回分子科学討論会 第4回分子科学討論会 2010 Japanese Poster presentation Disclose to all
逆サンドイッチ型二核金属錯体に関する理論的研究 逆サンドイッチ型二核金属錯体に関する理論的研究 第4回分子科学討論会 第4回分子科学討論会 2010 Japanese Poster presentation Disclose to all
積分方程式理論を用いた固液界面の理論的研究 ~2D Polymer RISM方程式の導出と応用~ 積分方程式理論を用いた固液界面の理論的研究 ~2D Polymer RISM方程式の導出と応用~ 第4回分子科学討論会 第4回分子科学討論会 2010 Japanese Poster presentation Disclose to all
cucurbiturilのカチオン捕獲に関する分子論的研究: 統計力学と量子化学によるアプローチ cucurbiturilのカチオン捕獲に関する分子論的研究: 統計力学と量子化学によるアプローチ 第4回分子科学討論会 第4回分子科学討論会 2010 Japanese Poster presentation Disclose to all
溶液内における溶質分子の回転エントロピーの評価 溶液内における溶質分子の回転エントロピーの評価 第4回分子科学討論会 第4回分子科学討論会 2010 Japanese Poster presentation Disclose to all
蛋白質の機能と3次元水和構造の理論的研究 蛋白質の機能と3次元水和構造の理論的研究 第37回生体分子科学討論会 第37回生体分子科学討論会 2010 Japanese Oral presentation(general) Disclose to all
"A Host-Guest Mechanism for 25,26,27,28-Tetramethoxycalix[4]arene's Cation Selectivity in MClO4 Solution (M=Na, K): Theoretical Study" "A Host-Guest Mechanism for 25,26,27,28-Tetramethoxycalix[4]arene's Cation Selectivity in MClO4 Solution (M=Na, K): Theoretical Study" "A Host-Guest Mechanism for 25,26,27,28-Tetramethoxycalix[4]arene's Cation Selectivity in MClO4 Solution (M=Na, K): Theoretical Study" 第6回ホスト・ゲスト化学シンポジウム 第6回ホスト・ゲスト化学シンポジウム 第6回ホスト・ゲスト化学シンポジウム 2010 Japanese Disclose to all
プロトン・水素結合と生体分子の理論化学[Invited] プロトン・水素結合と生体分子の理論化学 [Invited] 特定領域研究「高次系分子科学」第5回全体会議 特定領域研究「高次系分子科学」第5回全体会議 2010 Japanese Oral presentation(invited, special) Disclose to all
分子内構造揺らぎを含めたRISM法のイオン液体への適用 分子内構造揺らぎを含めたRISM法のイオン液体への適用 第13回理論化学討論会 第13回理論化学討論会 2010 Japanese Oral presentation(general) Disclose to all
水中におけるイオン化過程についての理論的研究 水中におけるイオン化過程についての理論的研究 第13回理論化学討論会 第13回理論化学討論会 2010 Japanese Poster presentation Disclose to all
四塩化炭素中のヘキサメチルベンゼン-テトラシアノエチレンの会合に関する理論的研究 四塩化炭素中のヘキサメチルベンゼン-テトラシアノエチレンの会合に関する理論的研究 第13回理論化学討論会 第13回理論化学討論会 2010 Japanese Poster presentation Disclose to all
PYP色素(p-クマル酸)の水溶液中の吸収スペクトルに関する理論的研究 PYP色素(p-クマル酸)の水溶液中の吸収スペクトルに関する理論的研究 第13回理論化学討論会 第13回理論化学討論会 2010 Japanese Poster presentation Disclose to all
分子内構造揺らぎを含めたRISM法を用いたイオン液体[bmim][PF6]へのCO2吸収の理論的研究 分子内構造揺らぎを含めたRISM法を用いたイオン液体[bmim][PF6]へのCO2吸収の理論的研究 日本化学会第90春季年会 日本化学会第90春季年会 2010 Japanese Oral presentation(general) Disclose to all
イオン液体の理論化学[Invited] イオン液体の理論化学 [Invited] 特定領域研究「イオン液体の科学」全体会議 特定領域研究「イオン液体の科学」全体会議 2010 Japanese Oral presentation(invited, special) Disclose to all
イオン液体中の化学反応における溶媒和機構の解明: RISM-SCF-SEDD法に基づく理論 的研究 イオン液体中の化学反応における溶媒和機構の解明: RISM-SCF-SEDD法に基づく理論 的研究 特定領域研究「イオン液体の科学」全体会議 特定領域研究「イオン液体の科学」全体会議 2010 Japanese Poster presentation Disclose to all
RISM法を用いたimidazole系イオン液体の分子内構造揺らぎに関する理論的研究 RISM法を用いたimidazole系イオン液体の分子内構造揺らぎに関する理論的研究 特定領域研究「イオン液体の科学」全体会議 特定領域研究「イオン液体の科学」全体会議 2010 Japanese Poster presentation Disclose to all
[bmim][PF6]へのCO2吸収の理論的研究:分子内構造揺らぎを含めたRISM法によるアプローチ [bmim][PF6]へのCO2吸収の理論的研究:分子内構造揺らぎを含めたRISM法によるアプローチ 特定領域研究「イオン液体の科学」全体会議 特定領域研究「イオン液体の科学」全体会議 2010 Japanese Poster presentation Disclose to all
溶液の理論化学:水溶液、イオン液体、蛋白質[Invited] 溶液の理論化学:水溶液、イオン液体、蛋白質 [Invited] スーパーコンピューターワークショップ2010「大規模並列分子シミュレーションの最前線 スーパーコンピューターワークショップ2010「大規模並列分子シミュレーションの最前線 2010 Japanese Oral presentation(invited, special) Disclose to all
Tungsten Dihydride Silyl Complex: Theoretical Study of Its Non-classical Bonding Nature and Novel Fluxional Behavior Tungsten Dihydride Silyl Complex: Theoretical Study of Its Non-classical Bonding Nature and Novel Fluxional Behavior Tungsten Dihydride Silyl Complex: Theoretical Study of Its Non-classical Bonding Nature and Novel Fluxional Behavior International Symposium on "Molecular Theory for Real Systems" International Symposium on "Molecular Theory for Real Systems" International Symposium on "Molecular Theory for Real Systems" 2010 English Poster presentation Disclose to all
Theoretical Approaches to Chemical Events in Solution Phase: from aqueous solution to ionic liquid Theoretical Approaches to Chemical Events in Solution Phase: from aqueous solution to ionic liquid Theoretical Approaches to Chemical Events in Solution Phase: from aqueous solution to ionic liquid International Symposium on "Molecular Theory for Real Systems" International Symposium on "Molecular Theory for Real Systems" International Symposium on "Molecular Theory for Real Systems" 2010 English Poster presentation Disclose to all
Theoretical Study on LMCT Absorption of Catechol Dioxygenase and Its Functional Models Theoretical Study on LMCT Absorption of Catechol Dioxygenase and Its Functional Models 新学術領域研究「揺らぎと生体機能」第3回公開シンポジウム 新学術領域研究「揺らぎと生体機能」第3回公開シンポジウム 2009 Japanese Poster presentation Disclose to all
First Principle Theory for pK(a) Prediction at Molecular Level: pH Effects Based on Explicit Solvent Model First Principle Theory for pK(a) Prediction at Molecular Level: pH Effects Based on Explicit Solvent Model 新学術領域研究「揺らぎと生体機能」第3回公開シンポジウム 新学術領域研究「揺らぎと生体機能」第3回公開シンポジウム 2009 Japanese Poster presentation Disclose to all
統計化学と量子化学に立脚した溶液内化学過程の理論開発と応用[Invited] 統計化学と量子化学に立脚した溶液内化学過程の理論開発と応用 [Invited] 第32回溶液化学シンポジウム 第32回溶液化学シンポジウム 2009 Japanese Oral presentation(invited, special) Disclose to all
RISM-SCF-SEDD法によるカリックスアレンの分子認識とその制御に関する分子論的研究 RISM-SCF-SEDD法によるカリックスアレンの分子認識とその制御に関する分子論的研究 第32回溶液化学シンポジウム 第32回溶液化学シンポジウム 2009 Japanese Oral presentation(general) Disclose to all
"[bmim][X] (X=Cl, Br, or I)におけるtrans、gauche平衡: 分子内構造揺らぎを考慮したRISM法による検討 " "[bmim][X] (X=Cl, Br, or I)におけるtrans、gauche平衡: 分子内構造揺らぎを考慮したRISM法による検討 " 第32回溶液化学シンポジウム 第32回溶液化学シンポジウム 2009 Japanese Poster presentation Disclose to all
RISM法を用いた分子内構造揺らぎを持つイオン液体への気体吸収の理論的研究 RISM法を用いた分子内構造揺らぎを持つイオン液体への気体吸収の理論的研究 第32回溶液化学シンポジウム 第32回溶液化学シンポジウム 2009 Japanese Poster presentation Disclose to all
点電荷モデルはpKaを適切に記述できるか?:グリシンのアミノ/カルボキシル基の例 点電荷モデルはpKaを適切に記述できるか?:グリシンのアミノ/カルボキシル基の例 第32回溶液化学シンポジウム 第32回溶液化学シンポジウム 2009 Japanese Poster presentation Disclose to all
単原子電解質水溶液の並進エントロピーの濃度依存性における水の役割 単原子電解質水溶液の並進エントロピーの濃度依存性における水の役割 第32回溶液化学シンポジウム 第32回溶液化学シンポジウム 2009 Japanese Poster presentation Disclose to all
たんぱく質の水和水、内部水の揺らぎに関する定量的な解析法の開発:  Coil-SerとBacteriorhodopsinへの応用 たんぱく質の水和水、内部水の揺らぎに関する定量的な解析法の開発:  Coil-SerとBacteriorhodopsinへの応用 第32回溶液化学シンポジウム 第32回溶液化学シンポジウム 2009 Japanese Poster presentation Disclose to all
Coronene-Transition Metal complex: view from quantum chemistry and statistical mechanics for solvation effect[Invited] Coronene-Transition Metal complex: view from quantum chemistry and statistical mechanics for solvation effect [Invited] Coronene-Transition Metal complex: view from quantum chemistry and statistical mechanics for solvation effect [Invited] International Conference of Computational Methods in Sciences and Engineering (ICCMSE) International Conference of Computational Methods in Sciences and Engineering (ICCMSE) International Conference of Computational Methods in Sciences and Engineering (ICCMSE) 2009 English Oral presentation(invited, special) Disclose to all
カテコールジオキシゲナーゼ機能モデル錯体のLMCT吸収に関する理論的研究 カテコールジオキシゲナーゼ機能モデル錯体のLMCT吸収に関する理論的研究 第59回錯体化学討論会 第59回錯体化学討論会 2009 Japanese Disclose to all
吸収・発光スペクトルに関する理論的研究: 原子核に働く力と温度によるピーク幅の評価 吸収・発光スペクトルに関する理論的研究: 原子核に働く力と温度によるピーク幅の評価 第3回分子科学討論会 第3回分子科学討論会 2009 Japanese Oral presentation(general) Disclose to all
3次元溶媒和構造の解析法の開発とBacteriorhodopsin への応用 3次元溶媒和構造の解析法の開発とBacteriorhodopsin への応用 第3回分子科学討論会 第3回分子科学討論会 2009 Japanese Poster presentation Disclose to all
量子化学と統計力学による分子認識の理論的研究: カリックスアレンを例に 量子化学と統計力学による分子認識の理論的研究: カリックスアレンを例に 第3回分子科学討論会 第3回分子科学討論会 2009 Japanese Oral presentation(general) Disclose to all
"LiI, NaI, KI 水溶液の並進エントロピーの濃度依存性~水の役割~ " "LiI, NaI, KI 水溶液の並進エントロピーの濃度依存性~水の役割~ " 第3回分子科学討論会 第3回分子科学討論会 2009 Japanese Poster presentation Disclose to all
カテコールジオキシゲナーゼの酸素活性化機構に関する理論的研究 カテコールジオキシゲナーゼの酸素活性化機構に関する理論的研究 第3回分子科学討論会 第3回分子科学討論会 2009 Japanese Poster presentation Disclose to all
三員環環状オレフィン錯体とC-C 結合活性化反応の理論的研究:イリジウム(I)とルテニウム(II)錯体の相違 三員環環状オレフィン錯体とC-C 結合活性化反応の理論的研究:イリジウム(I)とルテニウム(II)錯体の相違 第3回分子科学討論会 第3回分子科学討論会 2009 Japanese Poster presentation Disclose to all
ゼオライト触媒による新規カルボニル化反応:小さい細孔による高い触媒作用の理論的研究 ゼオライト触媒による新規カルボニル化反応:小さい細孔による高い触媒作用の理論的研究 第3回分子科学討論会 第3回分子科学討論会 2009 Japanese Poster presentation Disclose to all
メタロセン型錯体触媒のメタセシス反応に関する理論的研究 メタロセン型錯体触媒のメタセシス反応に関する理論的研究 第3回分子科学討論会 第3回分子科学討論会 2009 Japanese Poster presentation Disclose to all
MgFn2-n (n=2-6)の水中における安定構造及び溶媒和構造の理論的研究 MgFn2-n (n=2-6)の水中における安定構造及び溶媒和構造の理論的研究 第3回分子科学討論会 第3回分子科学討論会 2009 Japanese Poster presentation Disclose to all
メタロセン型錯体触媒による重合反応とアミン連鎖移動反応の理論的研究 メタロセン型錯体触媒による重合反応とアミン連鎖移動反応の理論的研究 第58回高分子討論会 第58回高分子討論会 2009 Japanese Disclose to all
エチンジイル架橋ビスシリレン二核タングステン錯体の構造と結合に関する理論的研究 エチンジイル架橋ビスシリレン二核タングステン錯体の構造と結合に関する理論的研究 第56回有機金属化学討論会 第56回有機金属化学討論会 2009 Japanese Poster presentation Disclose to all
Ir(I)およびRu(II)三員環環状オレフィン錯体とC-C結合活性化反応の理論的研究 Ir(I)およびRu(II)三員環環状オレフィン錯体とC-C結合活性化反応の理論的研究 第56回有機金属化学討論会 第56回有機金属化学討論会 2009 Japanese Poster presentation Disclose to all
メタロセン型触媒によるエチレン重合とアミン連鎖移動反応に関する理論的研究 メタロセン型触媒によるエチレン重合とアミン連鎖移動反応に関する理論的研究 第56回有機金属化学討論会 第56回有機金属化学討論会 2009 Japanese Poster presentation Disclose to all
溶液内分子の理論化学[Invited] 溶液内分子の理論化学 [Invited] 特定領域研究「実在系の分子理論化学」研究交流会 特定領域研究「実在系の分子理論化学」研究交流会 2009 Japanese Oral presentation(invited, special) Disclose to all
電子状態計算によるセルロースオリゴマーの熱分解におけるレボグルコサン生成機構の解明 電子状態計算によるセルロースオリゴマーの熱分解におけるレボグルコサン生成機構の解明 セルロース学会第16回年次大会 セルロース学会第16回年次大会 2009 Japanese Disclose to all
CASSCF Study of Luminescence Property of Copper (I)-Halide Complex with Phosphine and N-Heteroaromatic Ligands CASSCF Study of Luminescence Property of Copper (I)-Halide Complex with Phosphine and N-Heteroaromatic Ligands CASSCF Study of Luminescence Property of Copper (I)-Halide Complex with Phosphine and N-Heteroaromatic Ligands The XIIIth International Congress of Quantum Chemistry(13th ICQC) The XIIIth International Congress of Quantum Chemistry(13th ICQC) The XIIIth International Congress of Quantum Chemistry(13th ICQC) 2009 English Poster presentation Disclose to all
"Guest-Induced Spin Transition in a Microporous Coordination Polymer, {FeII(pz)[PtII(CN)4]} " "Guest-Induced Spin Transition in a Microporous Coordination Polymer, {FeII(pz)[PtII(CN)4]} " "Guest-Induced Spin Transition in a Microporous Coordination Polymer, {FeII(pz)[PtII(CN)4]} " The XIIIth International Congress of Quantum Chemistry(13th ICQC) The XIIIth International Congress of Quantum Chemistry(13th ICQC) The XIIIth International Congress of Quantum Chemistry(13th ICQC) 2009 English Poster presentation Disclose to all
A Theoretical Analysis of a Diels-Alder Reaction in Ionic Liquids with RISM-SCF-SEDD Method A Theoretical Analysis of a Diels-Alder Reaction in Ionic Liquids with RISM-SCF-SEDD Method A Theoretical Analysis of a Diels-Alder Reaction in Ionic Liquids with RISM-SCF-SEDD Method 3rd Congress on Ionic Liquids 3rd Congress on Ionic Liquids 3rd Congress on Ionic Liquids 2009 English Poster presentation Disclose to all
A RISM Approarch to Chemical Reactions and the Liquid Structure of RTILs A RISM Approarch to Chemical Reactions and the Liquid Structure of RTILs A RISM Approarch to Chemical Reactions and the Liquid Structure of RTILs COIL-3 Pre-Symposium Science of Ionic Liquids COIL-3 Pre-Symposium Science of Ionic Liquids COIL-3 Pre-Symposium Science of Ionic Liquids 2009 English Oral presentation(general) Disclose to all
水中でのエタノールアミンによる二酸化炭素の回収 水中でのエタノールアミンによる二酸化炭素の回収 第12回理論化学討論会 第12回理論化学討論会 2009 Japanese Oral presentation(general) Disclose to all
カテコールジオキシゲナーゼ機能モデル錯体のLMCTバンドに関する理論的研究 カテコールジオキシゲナーゼ機能モデル錯体のLMCTバンドに関する理論的研究 第12回理論化学討論会 第12回理論化学討論会 2009 Japanese Poster presentation Disclose to all
金属-配位子間の結合エネルギーに関する理論的研究 金属-配位子間の結合エネルギーに関する理論的研究 第12回理論化学討論会 第12回理論化学討論会 2009 Japanese Poster presentation Disclose to all
ルテニウムポルフィリン錯体によるオレフィンのエポキシ化反応に関する理論的研究 ルテニウムポルフィリン錯体によるオレフィンのエポキシ化反応に関する理論的研究 第41回酸化反応討論会 第41回酸化反応討論会 2008 Japanese Poster presentation Disclose to all
鉄(III)カテコールジオキシゲナーゼの酸素活性化機構に関する理論的研究 鉄(III)カテコールジオキシゲナーゼの酸素活性化機構に関する理論的研究 第41回酸化反応討論会 第41回酸化反応討論会 2008 Japanese Poster presentation Disclose to all
RISM-SCF-SEDD法と高精度量子化学計算による溶液内分子の理論的研究 RISM-SCF-SEDD法と高精度量子化学計算による溶液内分子の理論的研究 第31回溶液化学シンポジウム 第31回溶液化学シンポジウム 2008 Japanese Oral presentation(general) Disclose to all
RISM-SCF法によるイオン液体中の化学反応の理論的解析 RISM-SCF法によるイオン液体中の化学反応の理論的解析 第31回溶液化学シンポジウム 第31回溶液化学シンポジウム 2008 Japanese Poster presentation Disclose to all
アミンによる二酸化炭素吸着についての理論的研究 アミンによる二酸化炭素吸着についての理論的研究 第31回溶液化学シンポジウム 第31回溶液化学シンポジウム 2008 Japanese Poster presentation Disclose to all
新規カリックスフィリンパラジウム錯体の柔軟な電子状態と反応性に関する理論的研究 新規カリックスフィリンパラジウム錯体の柔軟な電子状態と反応性に関する理論的研究 第19回基礎有機化学討論会 第19回基礎有機化学討論会 2008 Japanese Poster presentation Disclose to all
セルロースの熱分解による無水糖生成反応の理論的研究 セルロースの熱分解による無水糖生成反応の理論的研究 第19回基礎有機化学討論会 第19回基礎有機化学討論会 2008 Japanese Poster presentation Disclose to all
ルテニウムポルフィリンによるオレフィンのエポキシ化反応に関する理論的研究 ルテニウムポルフィリンによるオレフィンのエポキシ化反応に関する理論的研究 第19回基礎有機化学討論会 第19回基礎有機化学討論会 2008 Japanese Poster presentation Disclose to all
ロジウム(I)錯体と有機ボロン酸のトランスメタル化反応に関する理論的研究 ロジウム(I)錯体と有機ボロン酸のトランスメタル化反応に関する理論的研究 第55回有機金属化学討論会 第55回有機金属化学討論会 2008 Japanese Poster presentation Disclose to all
有効ポテンシャル法を用いた高精度電子状態計算による遷移金属ホスフィンカルボニル錯体の構造と結合性の理論的研究 有効ポテンシャル法を用いた高精度電子状態計算による遷移金属ホスフィンカルボニル錯体の構造と結合性の理論的研究 第55回有機金属化学討論会 第55回有機金属化学討論会 2008 Japanese Poster presentation Disclose to all
ジヒドリドシリルタングステン錯体の結合性と柔軟な挙動に関する理論的研究 ジヒドリドシリルタングステン錯体の結合性と柔軟な挙動に関する理論的研究 第55回有機金属化学討論会 第55回有機金属化学討論会 2008 Japanese Oral presentation(general) Disclose to all
六配位八面体型錯体のLaporte禁制d-d遷移: 振動子強度の理論的評価 六配位八面体型錯体のLaporte禁制d-d遷移: 振動子強度の理論的評価 第2回分子科学討論会 第2回分子科学討論会 2008 Japanese Oral presentation(general) Disclose to all
多孔性Fe(II)Pt(II)錯体のゲスト誘起スピン転移に関する理論的研究 多孔性Fe(II)Pt(II)錯体のゲスト誘起スピン転移に関する理論的研究 第2回分子科学討論会 第2回分子科学討論会 2008 Japanese Oral presentation(general) Disclose to all
ヘモシアニンモデル二核銅錯体の酸素錯体と酸素活性化機構に関する理論的研究 ヘモシアニンモデル二核銅錯体の酸素錯体と酸素活性化機構に関する理論的研究 第2回分子科学討論会 第2回分子科学討論会 2008 Japanese Poster presentation Disclose to all
溶媒和による電子状態変化~イオン化ポテンシャル 溶媒和による電子状態変化~イオン化ポテンシャル 第2回分子科学討論会 第2回分子科学討論会 2008 Japanese Poster presentation Disclose to all
ピリジン配位子を含む銅二核錯体の一重項及び三重項励起状態に関する理論的研究 ピリジン配位子を含む銅二核錯体の一重項及び三重項励起状態に関する理論的研究 第2回分子科学討論会 第2回分子科学討論会 2008 Japanese Poster presentation Disclose to all
RISM-SCF法に基づく金属錯体の反応における溶媒効果に関する理論的研究‐白金(II)錯体の酸化的付加反応を例に‐ RISM-SCF法に基づく金属錯体の反応における溶媒効果に関する理論的研究‐白金(II)錯体の酸化的付加反応を例に‐ 第2回分子科学討論会 第2回分子科学討論会 2008 Japanese Poster presentation Disclose to all
ヒドロオキソ/スルフィド架橋ルテニウム-ゲルマニウム二核錯体による水素-水分子の相互変換反応に関する理論的研究 ヒドロオキソ/スルフィド架橋ルテニウム-ゲルマニウム二核錯体による水素-水分子の相互変換反応に関する理論的研究 第2回分子科学討論会 第2回分子科学討論会 2008 Japanese Poster presentation Disclose to all
電子的効果を再現する有効ポテンシャルの提案と複雑な反応の解析への応用 電子的効果を再現する有効ポテンシャルの提案と複雑な反応の解析への応用 第2回分子科学討論会 第2回分子科学討論会 2008 Japanese Poster presentation Disclose to all
六配位八面体型コバルト(III)及びロジウム(III)錯体のd-d 禁制遷移: 原子核の波動関数を考慮した新しい理論的手法による光吸収スペクトルの検討 六配位八面体型コバルト(III)及びロジウム(III)錯体のd-d 禁制遷移: 原子核の波動関数を考慮した新しい理論的手法による光吸収スペクトルの検討 第58回錯体化学討論会 第58回錯体化学討論会 2008 Japanese Oral presentation(general) Disclose to all
ピリジン配位子を含む銅2 核錯体の電子状態と発光過程に関する理論的研究 ピリジン配位子を含む銅2 核錯体の電子状態と発光過程に関する理論的研究 第58回錯体化学討論会 第58回錯体化学討論会 2008 Japanese Oral presentation(general) Disclose to all
三配位金(I)、銀(I)、銅(I)錯体のリン光現象に関する理論的研究 三配位金(I)、銀(I)、銅(I)錯体のリン光現象に関する理論的研究 第58回錯体化学討論会 第58回錯体化学討論会 2008 Japanese Poster presentation Disclose to all
多孔性Fe(II)Pt(II)配位高分子のゲスト誘起スピン転移に関する理論的研究 多孔性Fe(II)Pt(II)配位高分子のゲスト誘起スピン転移に関する理論的研究 第58回錯体化学討論会 第58回錯体化学討論会 2008 Japanese Poster presentation Disclose to all
Theoretical Study of the Dioxygen Activation Mechanism in Iron(III) Catechol Dioxygenase: Oxygen Activation vs.Substrate Activation Theoretical Study of the Dioxygen Activation Mechanism in Iron(III) Catechol Dioxygenase: Oxygen Activation vs.Substrate Activation Theoretical Study of the Dioxygen Activation Mechanism in Iron(III) Catechol Dioxygenase: Oxygen Activation vs.Substrate Activation WATOC 2008 WATOC 2008 WATOC 2008 2008 English Poster presentation Disclose to all
A Chemically Reasonable Model of Various Phosphine Ligands: Application of CCSD(T) Calculation to Large Transition Metal Complexes A Chemically Reasonable Model of Various Phosphine Ligands: Application of CCSD(T) Calculation to Large Transition Metal Complexes A Chemically Reasonable Model of Various Phosphine Ligands: Application of CCSD(T) Calculation to Large Transition Metal Complexes WATOC 2008 WATOC 2008 WATOC 2008 2008 English Poster presentation Disclose to all
Spin Transition Mechanism and New Necessary Condition of LIESST: DFT Study of [Fe(2-pic)3]2+ Spin Transition Mechanism and New Necessary Condition of LIESST: DFT Study of [Fe(2-pic)3]2+ Spin Transition Mechanism and New Necessary Condition of LIESST: DFT Study of [Fe(2-pic)3]2+ WATOC 2008 WATOC 2008 WATOC 2008 2008 English Poster presentation Disclose to all
"Tungsten η3-Silaallyl/Vinylsilyl, η3-Silapropargyl/Alkynylsilyl, and Silylene Complexes: New Insight of their Bonding Nature and Electronic Structure" "Tungsten η3-Silaallyl/Vinylsilyl, η3-Silapropargyl/Alkynylsilyl, and Silylene Complexes: New Insight of their Bonding Nature and Electronic Structure" "Tungsten η3-Silaallyl/Vinylsilyl, η3-Silapropargyl/Alkynylsilyl, and Silylene Complexes: New Insight of their Bonding Nature and Electronic Structure" WATOC 2008 WATOC 2008 WATOC 2008 2008 English Poster presentation Disclose to all
Oxygen Atom Transfer Reactions of Iridium and Osmium Complexes: Theoretical Study of Significantly Large Differences between these Two Complexes Oxygen Atom Transfer Reactions of Iridium and Osmium Complexes: Theoretical Study of Significantly Large Differences between these Two Complexes Oxygen Atom Transfer Reactions of Iridium and Osmium Complexes: Theoretical Study of Significantly Large Differences between these Two Complexes WATOC 2008 WATOC 2008 WATOC 2008 2008 English Poster presentation Disclose to all
Reversible Interconversion of H2 and H2O by a Hydroxo/Sulfido-Bridged Dinuclear Ruthenium-Germanium Complex. Theoretical Study Reversible Interconversion of H2 and H2O by a Hydroxo/Sulfido-Bridged Dinuclear Ruthenium-Germanium Complex. Theoretical Study Reversible Interconversion of H2 and H2O by a Hydroxo/Sulfido-Bridged Dinuclear Ruthenium-Germanium Complex. Theoretical Study WATOC 2008 WATOC 2008 WATOC 2008 2008 English Poster presentation Disclose to all
Theoretical Approaches for Chemical Processes: Chemical Reactions and Solvation[Invited] Theoretical Approaches for Chemical Processes: Chemical Reactions and Solvation [Invited] Theoretical Approaches for Chemical Processes: Chemical Reactions and Solvation [Invited] 1st International Conference of the Grand Challenge to Next-Generation Integrated Nanoscience 1st International Conference of the Grand Challenge to Next-Generation Integrated Nanoscience 1st International Conference of the Grand Challenge to Next-Generation Integrated Nanoscience 2008 English Oral presentation(invited, special) Disclose to all
"Electronic Structures and Spin Transition Mechanism of a LIESST Complex, [FeII(2-pic)3]2+" "Electronic Structures and Spin Transition Mechanism of a LIESST Complex, [FeII(2-pic)3]2+" "Electronic Structures and Spin Transition Mechanism of a LIESST Complex, [FeII(2-pic)3]2+" 1st International Conference of the Grand Challenge to Next-Generation Integrated Nanoscience 1st International Conference of the Grand Challenge to Next-Generation Integrated Nanoscience 1st International Conference of the Grand Challenge to Next-Generation Integrated Nanoscience 2008 English Poster presentation Disclose to all
ピリジン配位子を含む銅二核錯体の励起状態に関する理論的研究 ピリジン配位子を含む銅二核錯体の励起状態に関する理論的研究 第11回理論化学討論会 第11回理論化学討論会 2008 Japanese Oral presentation(general) Disclose to all
カテコールジオキシゲナーゼの酸素活性化機構に関する理論的研究 カテコールジオキシゲナーゼの酸素活性化機構に関する理論的研究 第11回理論化学討論会 第11回理論化学討論会 2008 Japanese Oral presentation(general) Disclose to all
溶媒和による軌道エネルギーのシフト ? 統一的理解と予測 ? 溶媒和による軌道エネルギーのシフト ? 統一的理解と予測 ? 第11回理論化学討論会 第11回理論化学討論会 2008 Japanese Poster presentation Disclose to all
白金(II)錯体の酸化的付加反応に関するRISM-SCF法による理論的研究:溶媒効果の解明 白金(II)錯体の酸化的付加反応に関するRISM-SCF法による理論的研究:溶媒効果の解明 第11回理論化学討論会 第11回理論化学討論会 2008 Japanese Poster presentation Disclose to all
Pd(111)面への小分子吸着相互作用: 一電子演算子法による理論的研究 Pd(111)面への小分子吸着相互作用: 一電子演算子法による理論的研究 第11回理論化学討論会 第11回理論化学討論会 2008 Japanese Poster presentation Disclose to all
三配位金(I)錯体の燐光スペクトルに関する理論的研究 三配位金(I)錯体の燐光スペクトルに関する理論的研究 日本化学会第88春季年会 日本化学会第88春季年会 2008 Japanese Oral presentation(general) Disclose to all
1電子演算子法によるPd(111)-CO吸着エネルギーの理論的考察 1電子演算子法によるPd(111)-CO吸着エネルギーの理論的考察 日本化学会第88春季年会 日本化学会第88春季年会 2008 Japanese Oral presentation(general) Disclose to all
ONIOM法を用いたHZSM-5におけるアミン吸着に関する理論的研究 ONIOM法を用いたHZSM-5におけるアミン吸着に関する理論的研究 日本化学会第88春季年会 日本化学会第88春季年会 2008 Japanese Oral presentation(general) Disclose to all
有機ボロン酸からロジウム(I)へのトランスメタル化反応に関する理論的研究 有機ボロン酸からロジウム(I)へのトランスメタル化反応に関する理論的研究 日本化学会第88春季年会 日本化学会第88春季年会 2008 Japanese Oral presentation(general) Disclose to all
イリジウム錯体及びオスミウム錯体の酸素原子移動反応に対する理論的研究 イリジウム錯体及びオスミウム錯体の酸素原子移動反応に対する理論的研究 日本化学会第88春季年会 日本化学会第88春季年会 2008 Japanese Oral presentation(general) Disclose to all
白金(II)錯体の酸化的付加反応における溶媒効果:RISM-SCFによる理論的研究 白金(II)錯体の酸化的付加反応における溶媒効果:RISM-SCFによる理論的研究 日本化学会第88春季年会 日本化学会第88春季年会 2008 Japanese Oral presentation(general) Disclose to all
溶媒和による軌道エネルギー変化 溶媒和による軌道エネルギー変化 日本化学会第88春季年会 日本化学会第88春季年会 2008 Japanese Oral presentation(general) Disclose to all
オキソ-およびスルフィド-架橋ゲルマニウム-ルテニウム錯体によるH-H σ結合活性化に関する理論的研究 オキソ-およびスルフィド-架橋ゲルマニウム-ルテニウム錯体によるH-H σ結合活性化に関する理論的研究 日本化学会第88春季年会 日本化学会第88春季年会 2008 Japanese Oral presentation(general) Disclose to all
Theoretical treatment on structural fluctuation Theoretical treatment on structural fluctuation Theoretical treatment on structural fluctuation The 5th Workshop "chemistry of biological processes created by Water and Biomolecules" The 5th Workshop "chemistry of biological processes created by Water and Biomolecules" The 5th Workshop "chemistry of biological processes created by Water and Biomolecules" 2008 Japanese Poster presentation Disclose to all
Effective interaction energy of water dimer at room temperature Effective interaction energy of water dimer at room temperature Effective interaction energy of water dimer at room temperature The 5th Workshop "chemistry of biological processes created by Water and Biomolecules" The 5th Workshop "chemistry of biological processes created by Water and Biomolecules" The 5th Workshop "chemistry of biological processes created by Water and Biomolecules" 2008 Japanese Poster presentation Disclose to all
Chemical Reaction in Solution Phase: A combined method of ab initio MO and integral equation theory for liquids[Invited] Chemical Reaction in Solution Phase: A combined method of ab initio MO and integral equation theory for liquids [Invited] Chemical Reaction in Solution Phase: A combined method of ab initio MO and integral equation theory for liquids [Invited] The 2nd Japan-Czech-Slovakia Joint Symposium for Theoretical/Computational Chemistry The 2nd Japan-Czech-Slovakia Joint Symposium for Theoretical/Computational Chemistry The 2nd Japan-Czech-Slovakia Joint Symposium for Theoretical/Computational Chemistry 2007 English Oral presentation(invited, special) Disclose to all
The Nature of Chemical Bond of Solvated Molecules: An Analysis based on the New Resonance Theory The Nature of Chemical Bond of Solvated Molecules: An Analysis based on the New Resonance Theory The Nature of Chemical Bond of Solvated Molecules: An Analysis based on the New Resonance Theory The 2nd Japan-Czech-Slovakia Joint Symposium for Theoretical/Computational Chemistry The 2nd Japan-Czech-Slovakia Joint Symposium for Theoretical/Computational Chemistry The 2nd Japan-Czech-Slovakia Joint Symposium for Theoretical/Computational Chemistry 2007 English Poster presentation Disclose to all
Frontier Orbital Consistent Quantum Capping potential Method for Large Transition Metal Complex Frontier Orbital Consistent Quantum Capping potential Method for Large Transition Metal Complex Frontier Orbital Consistent Quantum Capping potential Method for Large Transition Metal Complex The 2nd Japan-Czech-Slovakia Joint Symposium for Theoretical/Computational Chemistry The 2nd Japan-Czech-Slovakia Joint Symposium for Theoretical/Computational Chemistry The 2nd Japan-Czech-Slovakia Joint Symposium for Theoretical/Computational Chemistry 2007 English Poster presentation Disclose to all
The 2nd Japan-Czech-Slovakia Joint Symposium for Theoretical/Computational Chemistry The 2nd Japan-Czech-Slovakia Joint Symposium for Theoretical/Computational Chemistry The 2nd Japan-Czech-Slovakia Joint Symposium for Theoretical/Computational Chemistry The 2nd Japan-Czech-Slovakia Joint Symposium for Theoretical/Computational Chemistry The 2nd Japan-Czech-Slovakia Joint Symposium for Theoretical/Computational Chemistry The 2nd Japan-Czech-Slovakia Joint Symposium for Theoretical/Computational Chemistry 2007 English Poster presentation Disclose to all
New generation of the reference interaction site model self-consistent field method New generation of the reference interaction site model self-consistent field method New generation of the reference interaction site model self-consistent field method The 2nd Japan-Czech-Slovakia Joint Symposium for Theoretical/Computational Chemistry The 2nd Japan-Czech-Slovakia Joint Symposium for Theoretical/Computational Chemistry The 2nd Japan-Czech-Slovakia Joint Symposium for Theoretical/Computational Chemistry 2007 English Poster presentation Disclose to all
Three-dimensional Solvation Structure around Protein: Theoretical Approach Based on Reference Interaction Site Model Three-dimensional Solvation Structure around Protein: Theoretical Approach Based on Reference Interaction Site Model Three-dimensional Solvation Structure around Protein: Theoretical Approach Based on Reference Interaction Site Model Joint Conference of JMLG/EMLG Meeting 2007 and 30th Symposium on Solution Chemistry of Japan Joint Conference of JMLG/EMLG Meeting 2007 and 30th Symposium on Solution Chemistry of Japan Joint Conference of JMLG/EMLG Meeting 2007 and 30th Symposium on Solution Chemistry of Japan 2007 English Oral presentation(general) Disclose to all
The Nature of Chemical Bond in Solvated Systems: An Analysis Based on the New Resonance Theory The Nature of Chemical Bond in Solvated Systems: An Analysis Based on the New Resonance Theory The Nature of Chemical Bond in Solvated Systems: An Analysis Based on the New Resonance Theory Joint Conference of JMLG/EMLG Meeting 2007 and 30th Symposium on Solution Chemistry of Japan Joint Conference of JMLG/EMLG Meeting 2007 and 30th Symposium on Solution Chemistry of Japan Joint Conference of JMLG/EMLG Meeting 2007 and 30th Symposium on Solution Chemistry of Japan 2007 English Oral presentation(general) Disclose to all
Theoretical Study for Solvation Effects on Oxidative Addition Reaction of Pt(II) Complex: Application of RISM-SCF Theoretical Study for Solvation Effects on Oxidative Addition Reaction of Pt(II) Complex: Application of RISM-SCF Theoretical Study for Solvation Effects on Oxidative Addition Reaction of Pt(II) Complex: Application of RISM-SCF Joint Conference of JMLG/EMLG Meeting 2007 and 30th Symposium on Solution Chemistry of Japan Joint Conference of JMLG/EMLG Meeting 2007 and 30th Symposium on Solution Chemistry of Japan Joint Conference of JMLG/EMLG Meeting 2007 and 30th Symposium on Solution Chemistry of Japan 2007 English Poster presentation Disclose to all
The Barrier Origin on the Reaction of CO2 +OH- in Aqueous Solution The Barrier Origin on the Reaction of CO2 +OH- in Aqueous Solution The Barrier Origin on the Reaction of CO2 +OH- in Aqueous Solution Joint Conference of JMLG/EMLG Meeting 2007 and 30th Symposium on Solution Chemistry of Japan Joint Conference of JMLG/EMLG Meeting 2007 and 30th Symposium on Solution Chemistry of Japan Joint Conference of JMLG/EMLG Meeting 2007 and 30th Symposium on Solution Chemistry of Japan 2007 English Poster presentation Disclose to all
Theoretical Analysis of pH Effect with Multi-component Reference Interaction Site Model: Application to Glycine in HCl Aqueous Solution Theoretical Analysis of pH Effect with Multi-component Reference Interaction Site Model: Application to Glycine in HCl Aqueous Solution Theoretical Analysis of pH Effect with Multi-component Reference Interaction Site Model: Application to Glycine in HCl Aqueous Solution Joint Conference of JMLG/EMLG Meeting 2007 and 30th Symposium on Solution Chemistry of Japan Joint Conference of JMLG/EMLG Meeting 2007 and 30th Symposium on Solution Chemistry of Japan Joint Conference of JMLG/EMLG Meeting 2007 and 30th Symposium on Solution Chemistry of Japan 2007 English Poster presentation Disclose to all
Recent Development of Theoretical Methods for Solvated Molecules Recent Development of Theoretical Methods for Solvated Molecules Recent Development of Theoretical Methods for Solvated Molecules Joint Conference of JMLG/EMLG Meeting 2007 and 30th Symposium on Solution Chemistry of Japan Joint Conference of JMLG/EMLG Meeting 2007 and 30th Symposium on Solution Chemistry of Japan Joint Conference of JMLG/EMLG Meeting 2007 and 30th Symposium on Solution Chemistry of Japan 2007 English Poster presentation Disclose to all
Highly parallelized calculation of three dimensional solvation structure around protein Highly parallelized calculation of three dimensional solvation structure around protein Highly parallelized calculation of three dimensional solvation structure around protein Molecular Science and Chemical Biology of Biomolecular Function (分子科学とケミカルバイオロジーによる生体機能の理解) Molecular Science and Chemical Biology of Biomolecular Function (分子科学とケミカルバイオロジーによる生体機能の理解) Molecular Science and Chemical Biology of Biomolecular Function (分子科学とケミカルバイオロジーによる生体機能の理解) 2007 English Poster presentation Disclose to all
Theoretical study of the dioxygen activation mechanism in Fe(III) catechol dioxygenase: Substrate Activation vs. Oxygen Activation Theoretical study of the dioxygen activation mechanism in Fe(III) catechol dioxygenase: Substrate Activation vs. Oxygen Activation Theoretical study of the dioxygen activation mechanism in Fe(III) catechol dioxygenase: Substrate Activation vs. Oxygen Activation Molecular Science and Chemical Biology of Biomolecular Function (分子科学とケミカルバイオロジーによる生体機能の理解) Molecular Science and Chemical Biology of Biomolecular Function (分子科学とケミカルバイオロジーによる生体機能の理解) Molecular Science and Chemical Biology of Biomolecular Function (分子科学とケミカルバイオロジーによる生体機能の理解) 2007 English Poster presentation Disclose to all
η3-シラプロパギル/アルケニル錯体[Cp(CO)2M]+(M = W or Mo)の安定性の理論的予測 η3-シラプロパギル/アルケニル錯体[Cp(CO)2M]+(M = W or Mo)の安定性の理論的予測 有機金属化学討論会 有機金属化学討論会 2007 Japanese Poster presentation Disclose to all
イリジウム錯体触媒によるベンゼンの直接的シリル化反応に関する理論的研究 イリジウム錯体触媒によるベンゼンの直接的シリル化反応に関する理論的研究 有機金属化学討論会 有機金属化学討論会 2007 Japanese Poster presentation Disclose to all
ホスホールを含む新規カリックスフィリンパラジウム(II)錯体の反応と電子状態に関する理論的研究 ホスホールを含む新規カリックスフィリンパラジウム(II)錯体の反応と電子状態に関する理論的研究 有機金属化学討論会 有機金属化学討論会 2007 Japanese Poster presentation Disclose to all
Chemical Events in Solution Phase: The view from Molecular Level Descriptions[Invited] Chemical Events in Solution Phase: The view from Molecular Level Descriptions [Invited] Chemical Events in Solution Phase: The view from Molecular Level Descriptions [Invited] International Conference of Computational Methods in Sciences and Engineering International Conference of Computational Methods in Sciences and Engineering International Conference of Computational Methods in Sciences and Engineering 2007 English Oral presentation(invited, special) Disclose to all
鉄(II)光誘起スピン転移錯体の項間交差に関する理論的研究 鉄(II)光誘起スピン転移錯体の項間交差に関する理論的研究 第57回 錯体化学討論会 第57回 錯体化学討論会 2007 Japanese Disclose to all
金属錯体触媒の理論的研究 ―1電子演算子による置換基効果の考慮― 金属錯体触媒の理論的研究 ―1電子演算子による置換基効果の考慮― 第100回触媒討論会 第100回触媒討論会 2007 Japanese Oral presentation(general) Disclose to all
分子集団における化学結合の性質:新しい共鳴理論の視点から 分子集団における化学結合の性質:新しい共鳴理論の視点から 第1回分子科学討論会2007 第1回分子科学討論会2007 2007 Japanese Oral presentation(general) Disclose to all
溶媒和積分方程式理論の並列化計算 〜生体分子への適用〜 溶媒和積分方程式理論の並列化計算 〜生体分子への適用〜 第1回分子科学討論会2007 第1回分子科学討論会2007 2007 Japanese Oral presentation(general) Disclose to all
溶液内分子の理論化学:量子化学と統計力学の視点から[Invited] 溶液内分子の理論化学:量子化学と統計力学の視点から [Invited] 第1回分子科学討論会2007 第1回分子科学討論会2007 2007 Japanese Oral presentation(invited, special) Disclose to all
RISM理論に基づくpH効果の分子論的な解析法の開発 RISM理論に基づくpH効果の分子論的な解析法の開発 第1回分子科学討論会2007 第1回分子科学討論会2007 2007 Japanese Oral presentation(general) Disclose to all
六配位鉄(II)錯体の光誘起スピン転移に関する理論的研究 六配位鉄(II)錯体の光誘起スピン転移に関する理論的研究 第1回分子科学討論会2007 第1回分子科学討論会2007 2007 Japanese Poster presentation Disclose to all
イリジウム錯体及びオスミウム錯体の酸素原子移動反応に対する理論的研究 イリジウム錯体及びオスミウム錯体の酸素原子移動反応に対する理論的研究 第1回分子科学討論会2007 第1回分子科学討論会2007 2007 Japanese Poster presentation Disclose to all
コラヌレン及びスマネンの遷移金属錯体の理論的研究:π電子系の曲面反転と結合性 コラヌレン及びスマネンの遷移金属錯体の理論的研究:π電子系の曲面反転と結合性 第1回分子科学討論会2007 第1回分子科学討論会2007 2007 Japanese Poster presentation Disclose to all
遷移金属錯体のd-d及びCT吸収スペクトルの線幅に関する理論的研究 遷移金属錯体のd-d及びCT吸収スペクトルの線幅に関する理論的研究 第1回分子科学討論会2007 第1回分子科学討論会2007 2007 Japanese Poster presentation Disclose to all
ホスホールを含む新規カリックスフィリンパラジウム(II)錯体の反応性と電子状態の理論的研究 ホスホールを含む新規カリックスフィリンパラジウム(II)錯体の反応性と電子状態の理論的研究 第1回分子科学討論会2007 第1回分子科学討論会2007 2007 Japanese Poster presentation Disclose to all
η3-Silapropargyl/Silylalkynyl and Silylene Acetylide Complexes of [Cp(CO)2M]+ ( M = W or Mo): Theoretical Study of their Interesting Bonding Nature and Stability η3-Silapropargyl/Silylalkynyl and Silylene Acetylide Complexes of [Cp(CO)2M]+ ( M = W or Mo): Theoretical Study of their Interesting Bonding Nature and Stability η3-Silapropargyl/Silylalkynyl and Silylene Acetylide Complexes of [Cp(CO)2M]+ ( M = W or Mo): Theoretical Study of their Interesting Bonding Nature and Stability 第1回分子科学討論会2007 第1回分子科学討論会2007 第1回分子科学討論会2007 2007 English Poster presentation Disclose to all
フロンティア軌道を再現する有効ポテンシャルを用いた大きな遷移金属錯体の高精度計算 フロンティア軌道を再現する有効ポテンシャルを用いた大きな遷移金属錯体の高精度計算 第1回分子科学討論会2007 第1回分子科学討論会2007 2007 Japanese Poster presentation Disclose to all
カテコールジオキシゲナーゼの酸素活性化機構に関する理論的研究 カテコールジオキシゲナーゼの酸素活性化機構に関する理論的研究 第1回分子科学討論会2007 第1回分子科学討論会2007 2007 Japanese Poster presentation Disclose to all
水溶液の理論化学[Invited] 水溶液の理論化学 [Invited] 理研シンポジウム「動的水和構造と分子過程」 理研シンポジウム「動的水和構造と分子過程」 2007 Japanese Oral presentation(invited, special) Disclose to all
多環芳香族炭化水素の遷移金属錯体:結合性と配位位置に関する理論的研究 多環芳香族炭化水素の遷移金属錯体:結合性と配位位置に関する理論的研究 第10回理論化学討論会 第10回理論化学討論会 2007 Japanese Poster presentation Disclose to all
水中の重炭酸イオン生成に関する理論研究 水中の重炭酸イオン生成に関する理論研究 第10回理論化学討論会 第10回理論化学討論会 2007 Japanese Poster presentation Disclose to all
遷移金属錯体のd-d及びCT吸収スペクトルの振動子強度に関する理論的研究 遷移金属錯体のd-d及びCT吸収スペクトルの振動子強度に関する理論的研究 第10回理論化学討論会 第10回理論化学討論会 2007 Japanese Poster presentation Disclose to all
有効ポテンシャルを用いた置換基のモデル化による大規模遷移金属錯体の高精度計算 有効ポテンシャルを用いた置換基のモデル化による大規模遷移金属錯体の高精度計算 第10回理論化学討論会 第10回理論化学討論会 2007 Japanese Oral presentation(general) Disclose to all
共鳴理論に基づいた分子軌道型波動関数の新規解析法 共鳴理論に基づいた分子軌道型波動関数の新規解析法 第10回理論化学討論会 第10回理論化学討論会 2007 Japanese Oral presentation(general) Disclose to all
電子の広がりを露に取り込んだRISM-SCF法と3次元溶媒和構造を効率的に与える積分方程式理論の開発 電子の広がりを露に取り込んだRISM-SCF法と3次元溶媒和構造を効率的に与える積分方程式理論の開発 第10回理論化学討論会 第10回理論化学討論会 2007 Japanese Oral presentation(general) Disclose to all
双極子モーメントを再現する有効電荷決定法 双極子モーメントを再現する有効電荷決定法 第10回理論化学討論会 第10回理論化学討論会 2007 Japanese Poster presentation Disclose to all
ホスホールおよびチオフェンを含む新規ポルフィリン類似金属錯体の構造、反応と電子状態 ホスホールおよびチオフェンを含む新規ポルフィリン類似金属錯体の構造、反応と電子状態 第10回理論化学討論会 第10回理論化学討論会 2007 Japanese Poster presentation Disclose to all
六配位鉄(II)および鉄(III)錯体の光誘起スピン転移に関する理論的研究 六配位鉄(II)および鉄(III)錯体の光誘起スピン転移に関する理論的研究 第10回理論化学討論会 第10回理論化学討論会 2007 Japanese Poster presentation Disclose to all
アミノ酸の酸性水溶液中における溶媒和に関する理論的研究:RISMによるSolvation Free Energyの正確な計算について アミノ酸の酸性水溶液中における溶媒和に関する理論的研究:RISMによるSolvation Free Energyの正確な計算について 日本化学会第87春季年会 日本化学会第87春季年会 2007 Japanese Oral presentation(general) Disclose to all
遷移金属錯体のd-d吸収スペクトルの振動子強度に関する理論的研究 遷移金属錯体のd-d吸収スペクトルの振動子強度に関する理論的研究 日本化学会第87春季年会 日本化学会第87春季年会 2007 Japanese Oral presentation(general) Disclose to all
溶媒和における新規積分方程式理論の開発 溶媒和における新規積分方程式理論の開発 日本化学会第87春季年会 日本化学会第87春季年会 2007 Japanese Oral presentation(general) Disclose to all
有効ポテンシャルを用いた大きな遷移金属錯体の高精度計算 有効ポテンシャルを用いた大きな遷移金属錯体の高精度計算 日本化学会第87春季年会 日本化学会第87春季年会 2007 Japanese Oral presentation(general) Disclose to all
タングステンシラアリル及びシラプロパギル/シリルアルキニル錯体の安定性と結合性に関する理論的研究 タングステンシラアリル及びシラプロパギル/シリルアルキニル錯体の安定性と結合性に関する理論的研究 日本化学会第87春季年会 日本化学会第87春季年会 2007 Japanese Oral presentation(general) Disclose to all
チタン(IV)イミドとアルキリダイン錯体によるC-HおよびN-H σ結合活性化に関する理論的研究 チタン(IV)イミドとアルキリダイン錯体によるC-HおよびN-H σ結合活性化に関する理論的研究 日本化学会第87春季年会 日本化学会第87春季年会 2007 Japanese Oral presentation(general) Disclose to all
イリジウム錯体触媒によるベンゼンのシリル化反応に関する理論的研究 イリジウム錯体触媒によるベンゼンのシリル化反応に関する理論的研究 日本化学会第87春季年会 日本化学会第87春季年会 2007 Japanese Oral presentation(general) Disclose to all
水中のCO2 + OH- → HCO3-の溶媒和効果に対する理論的研究 水中のCO2 + OH- → HCO3-の溶媒和効果に対する理論的研究 日本化学会第87春季年会 日本化学会第87春季年会 2007 Japanese Oral presentation(general) Disclose to all
A new analysis of molecular orbital wave function based on resonance theory A new analysis of molecular orbital wave function based on resonance theory A new analysis of molecular orbital wave function based on resonance theory 47th Sanibel Symposium 47th Sanibel Symposium 47th Sanibel Symposium 2007 English Disclose to all
Activation of dihydrogen molecule by sulfido-bridged Ru-W and Ru-Mo dinuclear complexes. Theoretical study Activation of dihydrogen molecule by sulfido-bridged Ru-W and Ru-Mo dinuclear complexes. Theoretical study Activation of dihydrogen molecule by sulfido-bridged Ru-W and Ru-Mo dinuclear complexes. Theoretical study The XIIth International Congress of Quantum Chemistry (XII-ICQC2006) The XIIth International Congress of Quantum Chemistry (XII-ICQC2006) The XIIth International Congress of Quantum Chemistry (XII-ICQC2006) 2006 English Poster presentation Disclose to all
Theoretical study of iridium complexes of polycyclic aromatic hydrocarbons Theoretical study of iridium complexes of polycyclic aromatic hydrocarbons Theoretical study of iridium complexes of polycyclic aromatic hydrocarbons The XIIth International Congress of Quantum Chemistry (XII-ICQC2006) The XIIth International Congress of Quantum Chemistry (XII-ICQC2006) The XIIth International Congress of Quantum Chemistry (XII-ICQC2006) 2006 English Poster presentation Disclose to all
A theoretical study of the mechanism of light-induced excited spin state trapping in [FeIII(pap)2]+ A theoretical study of the mechanism of light-induced excited spin state trapping in [FeIII(pap)2]+ A theoretical study of the mechanism of light-induced excited spin state trapping in [FeIII(pap)2]+ The XIIth International Congress of Quantum Chemistry (XII-ICQC2006) The XIIth International Congress of Quantum Chemistry (XII-ICQC2006) The XIIth International Congress of Quantum Chemistry (XII-ICQC2006) 2006 English Poster presentation Disclose to all
Silapropargyl/silaallenyl and silylene acetylide complexes of [Cp(CO)2W]+: theoretical study of their interesting bonding nature and formation reaction Silapropargyl/silaallenyl and silylene acetylide complexes of [Cp(CO)2W]+: theoretical study of their interesting bonding nature and formation reaction Silapropargyl/silaallenyl and silylene acetylide complexes of [Cp(CO)2W]+: theoretical study of their interesting bonding nature and formation reaction The XIIth International Congress of Quantum Chemistry (XII-ICQC2006) The XIIth International Congress of Quantum Chemistry (XII-ICQC2006) The XIIth International Congress of Quantum Chemistry (XII-ICQC2006) 2006 English Poster presentation Disclose to all
New evaluation method of covalency and ionicity from molecular orbital New evaluation method of covalency and ionicity from molecular orbital New evaluation method of covalency and ionicity from molecular orbital The XIIth International Congress of Quantum Chemistry (XII-ICQC2006) The XIIth International Congress of Quantum Chemistry (XII-ICQC2006) The XIIth International Congress of Quantum Chemistry (XII-ICQC2006) 2006 English Poster presentation Disclose to all
Theoretical study of reaction mechanism of xanthine oxidase with QM/MM method Theoretical study of reaction mechanism of xanthine oxidase with QM/MM method Theoretical study of reaction mechanism of xanthine oxidase with QM/MM method The XIIth International Congress of Quantum Chemistry (XII-ICQC2006) The XIIth International Congress of Quantum Chemistry (XII-ICQC2006) The XIIth International Congress of Quantum Chemistry (XII-ICQC2006) 2006 English Poster presentation Disclose to all
動径分布関数を利用した3次元溶媒和構造の解析法 動径分布関数を利用した3次元溶媒和構造の解析法 ナノサイエンス実証研究第4回公開シンポジウム ナノサイエンス実証研究第4回公開シンポジウム 2006 Japanese Poster presentation Disclose to all
大きなπ共役系分子の遷移金属錯体に関する理論的研究 -結合エネルギー計算におけるDFT法の欠性 大きなπ共役系分子の遷移金属錯体に関する理論的研究 -結合エネルギー計算におけるDFT法の欠性 ナノサイエンス実証研究第4回公開シンポジウム ナノサイエンス実証研究第4回公開シンポジウム 2006 Japanese Poster presentation Disclose to all
硫黄架橋Ru-W及びRu-Mo二核錯体による水素分子活性化反応に関する理論的研究 硫黄架橋Ru-W及びRu-Mo二核錯体による水素分子活性化反応に関する理論的研究 ナノサイエンス実証研究第4回公開シンポジウム ナノサイエンス実証研究第4回公開シンポジウム 2006 Japanese Poster presentation Disclose to all
イリジウムの多環芳香族炭化水素錯体に関する理論的研究 イリジウムの多環芳香族炭化水素錯体に関する理論的研究 日本化学会第86春季年会 日本化学会第86春季年会 2006 Japanese Oral presentation(general) Disclose to all
大きなπ共役系分子の遷移金属錯体に関する理論的研究 -結合エネルギー計算におけるDFT法の欠点- 大きなπ共役系分子の遷移金属錯体に関する理論的研究 -結合エネルギー計算におけるDFT法の欠点- 日本化学会第86春季年会 日本化学会第86春季年会 2006 Japanese Oral presentation(general) Disclose to all
パラジウム触媒による有機ケイ素化合物の交差カップリング反応-ケイ素の置換基と反応性に関する理論的研究- パラジウム触媒による有機ケイ素化合物の交差カップリング反応-ケイ素の置換基と反応性に関する理論的研究- 日本化学会第86春季年会 日本化学会第86春季年会 2006 Japanese Oral presentation(general) Disclose to all
ニッケル(0)錯体によるH-H及びC-C結合切断反応に関する理論的研究 ニッケル(0)錯体によるH-H及びC-C結合切断反応に関する理論的研究 日本化学会第86春季年会 日本化学会第86春季年会 2006 Japanese Oral presentation(general) Disclose to all
キサンチンオキシダーゼによる酸化反応 ―現実系に近い反応モデルを用いた理論的研究― キサンチンオキシダーゼによる酸化反応 ―現実系に近い反応モデルを用いた理論的研究― 日本化学会第86春季年会 日本化学会第86春季年会 2006 Japanese Oral presentation(general) Disclose to all
多成分溶液系における溶媒和に関する理論的研究 多成分溶液系における溶媒和に関する理論的研究 日本化学会第86春季年会 日本化学会第86春季年会 2006 Japanese Oral presentation(general) Disclose to all
Pt及びCo錯体のd-d遷移の吸収強度に関する理論的研究 Pt及びCo錯体のd-d遷移の吸収強度に関する理論的研究 日本化学会第86春季年会 日本化学会第86春季年会 2006 Japanese Oral presentation(general) Disclose to all
[Fe(pap)2]+の光誘起スピン転移機構に関する理論的研究 [Fe(pap)2]+の光誘起スピン転移機構に関する理論的研究 日本化学会第86春季年会 日本化学会第86春季年会 2006 Japanese Oral presentation(general) Disclose to all
An Energy Partitioning Scheme for Intra- and Inter Molecular Interactions An Energy Partitioning Scheme for Intra- and Inter Molecular Interactions An Energy Partitioning Scheme for Intra- and Inter Molecular Interactions The 3rd Workshop "chemistry of biological processes created by Water and Biomolecules" The 3rd Workshop "chemistry of biological processes created by Water and Biomolecules" The 3rd Workshop "chemistry of biological processes created by Water and Biomolecules" 2006 Japanese Poster presentation Disclose to all
A new method to reconstruct 3D spatial distribution function from radial distribution function in solvation structure A new method to reconstruct 3D spatial distribution function from radial distribution function in solvation structure A new method to reconstruct 3D spatial distribution function from radial distribution function in solvation structure The 3rd Workshop "chemistry of biological processes created by Water and Biomolecules" The 3rd Workshop "chemistry of biological processes created by Water and Biomolecules" The 3rd Workshop "chemistry of biological processes created by Water and Biomolecules" 2006 Japanese Poster presentation Disclose to all
An Oxidation Mechanism of Xanthine Oxidase An Oxidation Mechanism of Xanthine Oxidase An Oxidation Mechanism of Xanthine Oxidase The 3rd Workshop "chemistry of biological processes created by Water and Biomolecules" The 3rd Workshop "chemistry of biological processes created by Water and Biomolecules" The 3rd Workshop "chemistry of biological processes created by Water and Biomolecules" 2006 Japanese Poster presentation Disclose to all
The nature of chemical bond of solvated molecules: Using the new analysis of molecular orbital wave functions based on the resonance theory The nature of chemical bond of solvated molecules: Using the new analysis of molecular orbital wave functions based on the resonance theory The nature of chemical bond of solvated molecules: Using the new analysis of molecular orbital wave functions based on the resonance theory The 4th Workshop "chemistry of biological processes created by Water and Biomolecules" The 4th Workshop "chemistry of biological processes created by Water and Biomolecules" The 4th Workshop "chemistry of biological processes created by Water and Biomolecules" 2006 Japanese Poster presentation Disclose to all
A new procedure to evaluate 3D solvation structure based on integral equation theory A new procedure to evaluate 3D solvation structure based on integral equation theory A new procedure to evaluate 3D solvation structure based on integral equation theory The 4th Open Workshop "Chemistry of Biological Processes Created by Water and Biomolecules" The 4th Open Workshop "Chemistry of Biological Processes Created by Water and Biomolecules" The 4th Open Workshop "Chemistry of Biological Processes Created by Water and Biomolecules" 2006 Japanese Poster presentation Disclose to all
Solvation effect in the reaction of CO2 + OH- -> HCO3- Solvation effect in the reaction of CO2 + OH- -> HCO3- Solvation effect in the reaction of CO2 + OH- -> HCO3- The 4th Open Workshop "Chemistry of Biological Processes Created by Water and Biomolecules" The 4th Open Workshop "Chemistry of Biological Processes Created by Water and Biomolecules" The 4th Open Workshop "Chemistry of Biological Processes Created by Water and Biomolecules" 2006 Japanese Poster presentation Disclose to all
Theoretical study of solvation structure of glycine in HCl solution based on RISM theory Theoretical study of solvation structure of glycine in HCl solution based on RISM theory Theoretical study of solvation structure of glycine in HCl solution based on RISM theory The 4th Open Workshop "Chemistry of Biological Processes Created by Water and Biomolecules" The 4th Open Workshop "Chemistry of Biological Processes Created by Water and Biomolecules" The 4th Open Workshop "Chemistry of Biological Processes Created by Water and Biomolecules" 2006 Japanese Poster presentation Disclose to all
Analysis on water cluster in terms of atomic and diatomic contributions: A monte carlo study Analysis on water cluster in terms of atomic and diatomic contributions: A monte carlo study Analysis on water cluster in terms of atomic and diatomic contributions: A monte carlo study The 4th Open Workshop "Chemistry of Biological Processes Created by Water and Biomolecules" The 4th Open Workshop "Chemistry of Biological Processes Created by Water and Biomolecules" The 4th Open Workshop "Chemistry of Biological Processes Created by Water and Biomolecules" 2006 Japanese Poster presentation Disclose to all
3DR-RISM理論の新規開発 3DR-RISM理論の新規開発 第29回溶液化学シンポジウム 第29回溶液化学シンポジウム 2006 Japanese Oral presentation(general) Disclose to all
溶媒和分子における化学結合の性質:共鳴理論とRISM-SCF法を用いて 溶媒和分子における化学結合の性質:共鳴理論とRISM-SCF法を用いて 第29回溶液化学シンポジウム 第29回溶液化学シンポジウム 2006 Japanese Poster presentation Disclose to all
RISMによるDMSO - 水2成分系溶液におけるNaClの挙動に関する理論的考察 RISMによるDMSO - 水2成分系溶液におけるNaClの挙動に関する理論的考察 第29回溶液化学シンポジウム 第29回溶液化学シンポジウム 2006 Japanese Poster presentation Disclose to all
溶液内分子の化学結合 溶液内分子の化学結合 学術創成研究シンポジウム 学術創成研究シンポジウム 2006 Japanese Oral presentation(general) Disclose to all
ニッケル(0)錯体へのH-HおよびC-CN結合の酸化的付加に関する理論的研究 ニッケル(0)錯体へのH-HおよびC-CN結合の酸化的付加に関する理論的研究 第98回触媒討論会 第98回触媒討論会 2006 Japanese Oral presentation(general) Disclose to all
檜山カップリング反応に関する理論的研究 檜山カップリング反応に関する理論的研究 第98回触媒討論会 第98回触媒討論会 2006 Japanese Oral presentation(general) Disclose to all
RISM 法におけるアルゴリズムの改良 RISM 法におけるアルゴリズムの改良 分子構造総合討論会2006 分子構造総合討論会2006 2006 Japanese Poster presentation Disclose to all
溶液内分子の本質的な理解を目指して:分子内と分子間相互作用を等価に扱うエネルギー分配法の開発 溶液内分子の本質的な理解を目指して:分子内と分子間相互作用を等価に扱うエネルギー分配法の開発 分子構造総合討論会2006 分子構造総合討論会2006 2006 Japanese Oral presentation(general) Disclose to all
エネルギー分配法を用いたクラスター分子の解析 エネルギー分配法を用いたクラスター分子の解析 分子構造総合討論会2006 分子構造総合討論会2006 2006 Japanese Poster presentation Disclose to all
白金(IV)及びコバルト(III)錯体の対称禁制d-d吸収の振動子強度に関する理論的研究 白金(IV)及びコバルト(III)錯体の対称禁制d-d吸収の振動子強度に関する理論的研究 分子構造総合討論会2006 分子構造総合討論会2006 2006 Japanese Poster presentation Disclose to all
ニッケル錯体によるσ結合切断反応の電子相関効果と酸化的付加反応の反応機構 ニッケル錯体によるσ結合切断反応の電子相関効果と酸化的付加反応の反応機構 分子構造総合討論会2006 分子構造総合討論会2006 2006 Japanese Poster presentation Disclose to all
RISM に基づく多成分溶液中の溶媒和に関する理論的研究 RISM に基づく多成分溶液中の溶媒和に関する理論的研究 分子構造総合討論会2006 分子構造総合討論会2006 2006 Japanese Poster presentation Disclose to all
分子軌道型波動関数から分子の共鳴構造の重みを計算する方法の開発 分子軌道型波動関数から分子の共鳴構造の重みを計算する方法の開発 分子構造総合討論会2006 分子構造総合討論会2006 2006 Japanese Poster presentation Disclose to all
チタン(IV)イミド錯体の電子状態とC-H σ結合活性化に関する理論的研究 チタン(IV)イミド錯体の電子状態とC-H σ結合活性化に関する理論的研究 分子構造総合討論会2006 分子構造総合討論会2006 2006 Japanese Poster presentation Disclose to all
六配位鉄(II)及び鉄(III)錯体の光誘起スピン転移に関する理論的研究 六配位鉄(II)及び鉄(III)錯体の光誘起スピン転移に関する理論的研究 分子構造総合討論会2006 分子構造総合討論会2006 2006 Japanese Poster presentation Disclose to all
曲面形および平面形多環芳香族炭化水素の遷移金属錯体の理論的研究:結合性の相違と配位位置の移動性 曲面形および平面形多環芳香族炭化水素の遷移金属錯体の理論的研究:結合性の相違と配位位置の移動性 分子構造総合討論会2006 分子構造総合討論会2006 2006 Japanese Poster presentation Disclose to all
Ru/Ge二核錯体による水素分子の切断反応に関する理論的研究 Ru/Ge二核錯体による水素分子の切断反応に関する理論的研究 分子構造総合討論会2006 分子構造総合討論会2006 2006 Japanese Poster presentation Disclose to all
[FeIII(pap)2]+の光誘起スピン転移機構に関する理論的研究 [FeIII(pap)2]+の光誘起スピン転移機構に関する理論的研究 第56回錯体化学討論会 第56回錯体化学討論会 2006 Japanese Disclose to all
鉄(II)及び鉄(III)錯体のスピン転移機構に関する理論的研究 鉄(II)及び鉄(III)錯体のスピン転移機構に関する理論的研究 第56回錯体化学討論会 第56回錯体化学討論会 2006 Japanese Disclose to all
Theoretical study of oxidative addition of H-H and Me-CN bonds to Ni(0) complex Theoretical study of oxidative addition of H-H and Me-CN bonds to Ni(0) complex Theoretical study of oxidative addition of H-H and Me-CN bonds to Ni(0) complex 232nd ACS National Meeting 232nd ACS National Meeting 232nd ACS National Meeting 2006 English Disclose to all
タングステンシリレンビニル及びシラアリル錯体構造と結合性に関する理論的研究 タングステンシリレンビニル及びシラアリル錯体構造と結合性に関する理論的研究 第53回有機金属化学討論会 第53回有機金属化学討論会 2006 Japanese Poster presentation Disclose to all
ロジウム錯体によるアミン存在下1-アルキンのヒドロボリル化反応に関する理論的研究 ロジウム錯体によるアミン存在下1-アルキンのヒドロボリル化反応に関する理論的研究 第53回有機金属化学討論会 第53回有機金属化学討論会 2006 Japanese Poster presentation Disclose to all
ニッケル錯体によるアルキンのアリールシアノ化反応に関する理論的研究 ニッケル錯体によるアルキンのアリールシアノ化反応に関する理論的研究 第53回有機金属化学討論会 第53回有機金属化学討論会 2006 Japanese Poster presentation Disclose to all
A New Method to Reconstruct Spatial Distribution Function from Radial Distribution Function A New Method to Reconstruct Spatial Distribution Function from Radial Distribution Function A New Method to Reconstruct Spatial Distribution Function from Radial Distribution Function EMLG/JMLG annual meeting EMLG/JMLG annual meeting EMLG/JMLG annual meeting 2006 English Poster presentation Disclose to all
Structure and Chemical Reaction under Extreme Conditions[Invited] Structure and Chemical Reaction under Extreme Conditions [Invited] Structure and Chemical Reaction under Extreme Conditions [Invited] EMLG/JMLG annual meeting EMLG/JMLG annual meeting EMLG/JMLG annual meeting 2006 English Oral presentation(invited, special) Disclose to all
Theoretical study of d-d absorption strength of Pt(IV) and Co(III) complexes Theoretical study of d-d absorption strength of Pt(IV) and Co(III) complexes Theoretical study of d-d absorption strength of Pt(IV) and Co(III) complexes The XIIth International Congress of Quantum Chemistry (XII-ICQC2006) The XIIth International Congress of Quantum Chemistry (XII-ICQC2006) The XIIth International Congress of Quantum Chemistry (XII-ICQC2006) 2006 English Poster presentation Disclose to all
Theoretical study of transition metal complexes of large-conjugate systems - weak point of the DFT method for evaluation of binding energy - Theoretical study of transition metal complexes of large-conjugate systems - weak point of the DFT method for evaluation of binding energy - Theoretical study of transition metal complexes of large-conjugate systems - weak point of the DFT method for evaluation of binding energy - The XIIth International Congress of Quantum Chemistry (XII-ICQC2006) The XIIth International Congress of Quantum Chemistry (XII-ICQC2006) The XIIth International Congress of Quantum Chemistry (XII-ICQC2006) 2006 English Poster presentation Disclose to all
Solvent structure of molecular liquids with multi components. Theoretical study based on RISM Solvent structure of molecular liquids with multi components. Theoretical study based on RISM Solvent structure of molecular liquids with multi components. Theoretical study based on RISM The XIIth International Congress of Quantum Chemistry (XII-ICQC2006) The XIIth International Congress of Quantum Chemistry (XII-ICQC2006) The XIIth International Congress of Quantum Chemistry (XII-ICQC2006) 2006 English Poster presentation Disclose to all
New analysis method of solvation effect and its application to hydration process of cis-platin New analysis method of solvation effect and its application to hydration process of cis-platin New analysis method of solvation effect and its application to hydration process of cis-platin The XIIth International Congress of Quantum Chemistry (XII-ICQC2006) The XIIth International Congress of Quantum Chemistry (XII-ICQC2006) The XIIth International Congress of Quantum Chemistry (XII-ICQC2006) 2006 English Poster presentation Disclose to all
Correlation effects and mechanism of catalytic reaction by nickel complex Correlation effects and mechanism of catalytic reaction by nickel complex Correlation effects and mechanism of catalytic reaction by nickel complex The XIIth International Congress of Quantum Chemistry (XII-ICQC2006) The XIIth International Congress of Quantum Chemistry (XII-ICQC2006) The XIIth International Congress of Quantum Chemistry (XII-ICQC2006) 2006 English Poster presentation Disclose to all
Theoretical study of palladium-promoted transmetallation of organosilicon compound Theoretical study of palladium-promoted transmetallation of organosilicon compound Theoretical study of palladium-promoted transmetallation of organosilicon compound The XIIth International Congress of Quantum Chemistry (XII-ICQC2006) The XIIth International Congress of Quantum Chemistry (XII-ICQC2006) The XIIth International Congress of Quantum Chemistry (XII-ICQC2006) 2006 English Poster presentation Disclose to all
Theoretical Approach to chemical reactions in extreme conditions[Invited] Theoretical Approach to chemical reactions in extreme conditions [Invited] Theoretical Approach to chemical reactions in extreme conditions [Invited] Pacifichem 2005 Pacifichem 2005 Pacifichem 2005 2005 English Oral presentation(invited, special) Disclose to all
キサンチンオキシダーゼモデルの反応機構に関する理論的研究 キサンチンオキシダーゼモデルの反応機構に関する理論的研究 日本生物物理学会 第43回年会 日本生物物理学会 第43回年会 2005 Japanese Poster presentation Disclose to all
水溶液内分子の電子状態と溶媒和構造 水溶液内分子の電子状態と溶媒和構造 日本生物物理学会 第43回年会 日本生物物理学会 第43回年会 2005 Japanese Poster presentation Disclose to all
水溶液中での金属錯体を含む反応の理論的研究 水溶液中での金属錯体を含む反応の理論的研究 第28回溶液化学シンポジウム 第28回溶液化学シンポジウム 2005 Japanese Oral presentation(general) Disclose to all
溶液内分子の化学結合 溶液内分子の化学結合 第28回溶液化学シンポジウム 第28回溶液化学シンポジウム 2005 Japanese Poster presentation Disclose to all
動径分布関数から3次元分布関数を構築する新たな方法の開発 動径分布関数から3次元分布関数を構築する新たな方法の開発 第28回溶液化学シンポジウム 第28回溶液化学シンポジウム 2005 Japanese Poster presentation Disclose to all
動径分布関数を用いた3次元溶媒構造の考察 動径分布関数を用いた3次元溶媒構造の考察 分子構造総合討論会 分子構造総合討論会 2005 Japanese Oral presentation(general) Disclose to all
遷移金属錯体と有機ケイ素化合物との反応過程におけるケイ素のHypervalency 遷移金属錯体と有機ケイ素化合物との反応過程におけるケイ素のHypervalency 分子構造総合討論会 分子構造総合討論会 2005 Japanese Poster presentation Disclose to all
ニッケル(0)錯体によるC-C結合切断反応に関する理論的研究 ニッケル(0)錯体によるC-C結合切断反応に関する理論的研究 分子構造総合討論会 分子構造総合討論会 2005 Japanese Poster presentation Disclose to all
大きなπ共役系分子の遷移金属錯体に関する理論的研究 大きなπ共役系分子の遷移金属錯体に関する理論的研究 分子構造総合討論会 分子構造総合討論会 2005 Japanese Poster presentation Disclose to all
硫黄架橋ルテニウムータングステン二核錯体における水素分子活性化反応機構に関する理論的研究 硫黄架橋ルテニウムータングステン二核錯体における水素分子活性化反応機構に関する理論的研究 錯体化学討論会 錯体化学討論会 2005 Japanese Disclose to all
キサンチンオキシダーゼモデルの酸化触媒反応に関する理論的研究 キサンチンオキシダーゼモデルの酸化触媒反応に関する理論的研究 錯体化学討論会 錯体化学討論会 2005 Japanese Disclose to all
ルテニウム(II)錯体による二酸化炭素の水素化反応の理論的研究 ルテニウム(II)錯体による二酸化炭素の水素化反応の理論的研究 触媒討論会 触媒討論会 2005 Japanese Oral presentation(general) Disclose to all
Stille反応の反応機構に関する理論的理解-クロスカップリング反応の詳細 Stille反応の反応機構に関する理論的理解-クロスカップリング反応の詳細 触媒討論会 触媒討論会 2005 Japanese Oral presentation(general) Disclose to all
Stille 反応の反応過程に関する理論的研究 -トランスメタル化過程の詳細- Stille 反応の反応過程に関する理論的研究 -トランスメタル化過程の詳細- 第52回有機金属化学討論会 第52回有機金属化学討論会 2005 Japanese Poster presentation Disclose to all
パラジウム触媒による有機ケイ素化合物の交差カップリング反応に関する理論的研究 パラジウム触媒による有機ケイ素化合物の交差カップリング反応に関する理論的研究 第52回有機金属化学討論会 第52回有機金属化学討論会 2005 Japanese Poster presentation Disclose to all
h3-シラプロパルギン/シラアレニル及びシラシクロプロペニルのタングステン(II)錯体の構造と結合性に関する理論的研究 h3-シラプロパルギン/シラアレニル及びシラシクロプロペニルのタングステン(II)錯体の構造と結合性に関する理論的研究 第52回有機金属化学討論会 第52回有機金属化学討論会 2005 Japanese Poster presentation Disclose to all
Theoretical Study of Ru-Catalyzed Carbon Dioxide Hydrogenation Theoretical Study of Ru-Catalyzed Carbon Dioxide Hydrogenation Theoretical Study of Ru-Catalyzed Carbon Dioxide Hydrogenation 1st NAREGI International Nanoscience Conference 1st NAREGI International Nanoscience Conference 1st NAREGI International Nanoscience Conference 2005 English Poster presentation Disclose to all
Theoretical Study of Pd-Catalyzed C-C Bond Formation Reaction. Important Role of Hypervalency of Sn Theoretical Study of Pd-Catalyzed C-C Bond Formation Reaction. Important Role of Hypervalency of Sn Theoretical Study of Pd-Catalyzed C-C Bond Formation Reaction. Important Role of Hypervalency of Sn 1st NAREGI International Nanoscience Conference 1st NAREGI International Nanoscience Conference 1st NAREGI International Nanoscience Conference 2005 English Poster presentation Disclose to all
A Theoretical Study of Oxidative Catalysis by Xanthine Oxidase Model A Theoretical Study of Oxidative Catalysis by Xanthine Oxidase Model A Theoretical Study of Oxidative Catalysis by Xanthine Oxidase Model 1st NAREGI International Nanoscience Conference 1st NAREGI International Nanoscience Conference 1st NAREGI International Nanoscience Conference 2005 English Poster presentation Disclose to all
Theoretical Study of Metal-Metal Bonds and Electronic Structures of Dinuclear Rhenium Complexes Theoretical Study of Metal-Metal Bonds and Electronic Structures of Dinuclear Rhenium Complexes Theoretical Study of Metal-Metal Bonds and Electronic Structures of Dinuclear Rhenium Complexes 1st NAREGI International Nanoscience Conference 1st NAREGI International Nanoscience Conference 1st NAREGI International Nanoscience Conference 2005 English Poster presentation Disclose to all
硫黄架橋ルテニウム-タングステン二核錯体の構造と水素分子活性化反応に関する理論的研究 硫黄架橋ルテニウム-タングステン二核錯体の構造と水素分子活性化反応に関する理論的研究 理論化学討論会 理論化学討論会 2005 Japanese Poster presentation Disclose to all
レニウム二核錯体の金属-金属間結合に関する理論的研究 レニウム二核錯体の金属-金属間結合に関する理論的研究 理論化学討論会 理論化学討論会 2005 Japanese Oral presentation(general) Disclose to all
Car-Parrinello法を用いた凝縮系の量子化学 Car-Parrinello法を用いた凝縮系の量子化学 理論化学討論会 理論化学討論会 2005 Japanese Oral presentation(general) Disclose to all
QM/MM法による配位子の電子的効果の評価、現実系へのアプローチ QM/MM法による配位子の電子的効果の評価、現実系へのアプローチ 理論化学討論会 理論化学討論会 2005 Japanese Poster presentation Disclose to all
Xanthine Oxidaseモデルの酸化触媒反応;実在基質の計算の重要性 Xanthine Oxidaseモデルの酸化触媒反応;実在基質の計算の重要性 理論化学討論会 理論化学討論会 2005 Japanese Poster presentation Disclose to all
トランスメタル化反応におけるヘテロ元素の超原子価結合に関する理論的研究 トランスメタル化反応におけるヘテロ元素の超原子価結合に関する理論的研究 理論化学討論会 理論化学討論会 2005 Japanese Poster presentation Disclose to all
レニウム二核錯体の構造と金属-金属間相互作用に関する理論的研究 −金属間直接結合を持つ構造と架橋配位子を持つ構造− レニウム二核錯体の構造と金属-金属間相互作用に関する理論的研究 −金属間直接結合を持つ構造と架橋配位子を持つ構造− 日本化学会第85春季年会 日本化学会第85春季年会 2005 Japanese Oral presentation(general) Disclose to all
Pt(PH3)2及びRhCl(PH3)2によるπ共役系分子のC-H 結合活性化に関する理論的研究 Pt(PH3)2及びRhCl(PH3)2によるπ共役系分子のC-H 結合活性化に関する理論的研究 日本化学会第85春季年会 日本化学会第85春季年会 2005 Japanese Oral presentation(general) Disclose to all
Stille 反応の反応機構に関する理論的研究 Stille 反応の反応機構に関する理論的研究 日本化学会第85春季年会 日本化学会第85春季年会 2005 Japanese Oral presentation(general) Disclose to all
イリジウムおよびロジウム錯体によるO-H結合活性化に関する理論的研究 イリジウムおよびロジウム錯体によるO-H結合活性化に関する理論的研究 日本化学会第85春季年会 日本化学会第85春季年会 2005 Japanese Oral presentation(general) Disclose to all
Comparison of electronic structure theories for solvated molecules Comparison of electronic structure theories for solvated molecules Comparison of electronic structure theories for solvated molecules The 1st Workshop "chemistry of biological processes created by Water and Biomolecules" The 1st Workshop "chemistry of biological processes created by Water and Biomolecules" The 1st Workshop "chemistry of biological processes created by Water and Biomolecules" 2005 English Poster presentation Disclose to all
トランスメタル化過程を反応過程に含むStille反応に関する理論的研究 トランスメタル化過程を反応過程に含むStille反応に関する理論的研究 NAREGIナノサイエンス実証研究 第3回公開シンポジウム NAREGIナノサイエンス実証研究 第3回公開シンポジウム 2005 Japanese Poster presentation Disclose to all
シリルおよびシリレン架橋二核ロジウム錯体の置換基による構造制御に関する理論的研究 シリルおよびシリレン架橋二核ロジウム錯体の置換基による構造制御に関する理論的研究 NAREGIナノサイエンス実証研究 第3回公開シンポジウム NAREGIナノサイエンス実証研究 第3回公開シンポジウム 2005 Japanese Poster presentation Disclose to all
Ru-Catalyzed Hydrogenation of Carbon Dioxide to Formic Acid. Theoretical Study of New Reaction Mechanism Including Hydride Transfer from the Ru center to Carbon Dioxide Ru-Catalyzed Hydrogenation of Carbon Dioxide to Formic Acid. Theoretical Study of New Reaction Mechanism Including Hydride Transfer from the Ru center to Carbon Dioxide Ru-Catalyzed Hydrogenation of Carbon Dioxide to Formic Acid. Theoretical Study of New Reaction Mechanism Including Hydride Transfer from the Ru center to Carbon Dioxide WATOC (Seventh Congress of the World Association of Theoretically Oriented Chemists) WATOC (Seventh Congress of the World Association of Theoretically Oriented Chemists) WATOC (Seventh Congress of the World Association of Theoretically Oriented Chemists) 2005 English Disclose to all
前周期遷移金属錯体によるアセチレンと二酸化炭素のカップリング反応に関する理論的研究 前周期遷移金属錯体によるアセチレンと二酸化炭素のカップリング反応に関する理論的研究 第51回有機金属化学討論会 第51回有機金属化学討論会 2004 Japanese Poster presentation Disclose to all
ルテニウム(II)錯体による二酸化炭素の水素化反応の反応機構に関する理論的研究 ルテニウム(II)錯体による二酸化炭素の水素化反応の反応機構に関する理論的研究 第51回有機金属化学討論会 第51回有機金属化学討論会 2004 Japanese Poster presentation Disclose to all
遷移金属錯体上の水素移動反応の電子的過程 遷移金属錯体上の水素移動反応の電子的過程 分子構造総合討論会 分子構造総合討論会 2004 Japanese Poster presentation Disclose to all
金属間直接結合を持つ二核錯体と架橋二核錯体の構造と電子状態 金属間直接結合を持つ二核錯体と架橋二核錯体の構造と電子状態 分子構造総合討論会 分子構造総合討論会 2004 Japanese Poster presentation Disclose to all
Creutz-Taube型錯体における電子の局在性に関する理論的研究 Creutz-Taube型錯体における電子の局在性に関する理論的研究 分子構造総合討論会 分子構造総合討論会 2004 Japanese Poster presentation Disclose to all
シリル架橋二核ロジウム錯体の配位子と置換基による構造制御に関する理論的研究 シリル架橋二核ロジウム錯体の配位子と置換基による構造制御に関する理論的研究 分子構造総合討論会 分子構造総合討論会 2004 Japanese Poster presentation Disclose to all
フラーレン、カーボンナノチューブ等の遷移金属錯体に関する理論的研究 フラーレン、カーボンナノチューブ等の遷移金属錯体に関する理論的研究 分子構造総合討論会 分子構造総合討論会 2004 Japanese Poster presentation Disclose to all
炭酸脱水酵素(CAII)の反応機構に関する理論的研究 炭酸脱水酵素(CAII)の反応機構に関する理論的研究 分子構造総合討論会 分子構造総合討論会 2004 Japanese Poster presentation Disclose to all
Creutz-Taube型錯体の電子状態の局在性に関する理論的研究 Creutz-Taube型錯体の電子状態の局在性に関する理論的研究 錯体化学討論会 錯体化学討論会 2004 Japanese Disclose to all
ロジウム(I)ビニリデン錯体の構造とカップリング反応に関する理論的研究 ロジウム(I)ビニリデン錯体の構造とカップリング反応に関する理論的研究 錯体化学討論会 錯体化学討論会 2004 Japanese Disclose to all
ルテニウム(II)ヒドリド錯体による二酸化炭素の水素化反応に関する理論的研究 ルテニウム(II)ヒドリド錯体による二酸化炭素の水素化反応に関する理論的研究 錯体化学討論会 錯体化学討論会 2004 Japanese Disclose to all
レニウム二核オキソ架橋錯体の電子状態に関する理論的研究 レニウム二核オキソ架橋錯体の電子状態に関する理論的研究 錯体化学討論会 錯体化学討論会 2004 Japanese Disclose to all
PCM versus RISM-SCF: Electronic Structure of Solvated Molecule PCM versus RISM-SCF: Electronic Structure of Solvated Molecule PCM versus RISM-SCF: Electronic Structure of Solvated Molecule mu-theochem mu-theochem mu-theochem 2004 English Oral presentation(general) Disclose to all
シリル架橋およびシリレン架橋二核ロジウム錯体の構造多様性に関する理論的研究 シリル架橋およびシリレン架橋二核ロジウム錯体の構造多様性に関する理論的研究 理論化学討論会 理論化学討論会 2004 Japanese Disclose to all
ルテニウム(II)ヒドリド錯体からCO2へのヒドリド移動反応過程に関する理論的研究 ルテニウム(II)ヒドリド錯体からCO2へのヒドリド移動反応過程に関する理論的研究 理論化学討論会 理論化学討論会 2004 Japanese Poster presentation Disclose to all
Creutz-Taube型錯体の電子状態と溶媒和に関する理論的研究 Creutz-Taube型錯体の電子状態と溶媒和に関する理論的研究 理論化学討論会 理論化学討論会 2004 Japanese Poster presentation Disclose to all
Electronic Structure and Flexible Geometry of Silylene-Bridged Dinuclear Rhodium Complexes. A Theoretical Study Electronic Structure and Flexible Geometry of Silylene-Bridged Dinuclear Rhodium Complexes. A Theoretical Study Electronic Structure and Flexible Geometry of Silylene-Bridged Dinuclear Rhodium Complexes. A Theoretical Study 1st Asian Pacific Conference on Theoretical & Computational Chemistry 1st Asian Pacific Conference on Theoretical & Computational Chemistry 1st Asian Pacific Conference on Theoretical & Computational Chemistry 2004 English Poster presentation Disclose to all
A Comparison of Electronic Structure Theories for Solvated Molecule: RISM-SCF versus PCM A Comparison of Electronic Structure Theories for Solvated Molecule: RISM-SCF versus PCM A Comparison of Electronic Structure Theories for Solvated Molecule: RISM-SCF versus PCM 1st Asian Pacific Conference on Theoretical & Computational Chemistry 1st Asian Pacific Conference on Theoretical & Computational Chemistry 1st Asian Pacific Conference on Theoretical & Computational Chemistry 2004 English Oral presentation(general) Disclose to all
ルテニウム錯体による二酸化炭素からギ酸への水素化反応-水の促進効果に関する理論的研究 ルテニウム錯体による二酸化炭素からギ酸への水素化反応-水の促進効果に関する理論的研究 日本化学会第84春季年会 日本化学会第84春季年会 2004 Japanese Oral presentation(general) Disclose to all
チタン(II)錯体によるアセチレンと二酸化炭素のカップリング反応に関する理論的研究 チタン(II)錯体によるアセチレンと二酸化炭素のカップリング反応に関する理論的研究 日本化学会第84春季年会 日本化学会第84春季年会 2004 Japanese Oral presentation(general) Disclose to all
フラーレン、エチレン、コラヌレン、スマネンの遷移金属錯体に関する理論的研究 フラーレン、エチレン、コラヌレン、スマネンの遷移金属錯体に関する理論的研究 日本化学会第84春季年会 日本化学会第84春季年会 2004 Japanese Oral presentation(general) Disclose to all
溶媒効果を取り込んだCreutz-Taube錯体の理論的研究 溶媒効果を取り込んだCreutz-Taube錯体の理論的研究 日本化学会第84春季年会 日本化学会第84春季年会 2004 Japanese Oral presentation(general) Disclose to all
金属−金属間結合に関する理論的研究 金属−金属間結合に関する理論的研究 日本化学会第84春季年会 日本化学会第84春季年会 2004 Japanese Oral presentation(general) Disclose to all
炭酸脱水酵素(HCAII)の反応機構に関する理論的研究 炭酸脱水酵素(HCAII)の反応機構に関する理論的研究 日本化学会第84春季年会 日本化学会第84春季年会 2004 Japanese Oral presentation(general) Disclose to all
ケイ素架橋2核ロジウム錯体の動的挙動と電子状態に関する理論的研究 ケイ素架橋2核ロジウム錯体の動的挙動と電子状態に関する理論的研究 日本化学会第84春季年会 日本化学会第84春季年会 2004 Japanese Oral presentation(general) Disclose to all
ロジウム錯体触媒によるアルキンのヒドロホウ素化反応における触媒活性種の理論的研究 ロジウム錯体触媒によるアルキンのヒドロホウ素化反応における触媒活性種の理論的研究 日本化学会第84春季年会 日本化学会第84春季年会 2004 Japanese Oral presentation(general) Disclose to all
シリル架橋二核錯体の金属間相互作用に関する理論的研究 シリル架橋二核錯体の金属間相互作用に関する理論的研究 NAREGIナノサイエンス実証研究 第2回公開シンポジウム NAREGIナノサイエンス実証研究 第2回公開シンポジウム 2004 Japanese Poster presentation Disclose to all
Si-Si二重あるいは三重結合を含むSi2H2種の金属錯体の結合と安定性 Si-Si二重あるいは三重結合を含むSi2H2種の金属錯体の結合と安定性 NAREGIナノサイエンス実証研究 第2回公開シンポジウム NAREGIナノサイエンス実証研究 第2回公開シンポジウム 2004 Japanese Poster presentation Disclose to all
溶媒和を考慮したシスプラチンおよびそのDNA塩基置換錯体に関する理論的研究 溶媒和を考慮したシスプラチンおよびそのDNA塩基置換錯体に関する理論的研究 NAREGIナノサイエンス実証研究 第2回公開シンポジウム NAREGIナノサイエンス実証研究 第2回公開シンポジウム 2004 Japanese Poster presentation Disclose to all
量子化学的な溶質-溶媒間相互作用を用いた溶液中分子の電子状態理論の開発 量子化学的な溶質-溶媒間相互作用を用いた溶液中分子の電子状態理論の開発 NAREGIナノサイエンス実証研究 第2回公開シンポジウム NAREGIナノサイエンス実証研究 第2回公開シンポジウム 2004 Japanese Poster presentation Disclose to all
A Quantum Solute-Solvent Interaction by Using Spectral Representation Technique Applied to Electronic Structure of Molecule in Solution A Quantum Solute-Solvent Interaction by Using Spectral Representation Technique Applied to Electronic Structure of Molecule in Solution A Quantum Solute-Solvent Interaction by Using Spectral Representation Technique Applied to Electronic Structure of Molecule in Solution Theory and Applications of Computational Chemistry Theory and Applications of Computational Chemistry Theory and Applications of Computational Chemistry 2004 English Disclose to all
"Theoretical Study of Methyl-, Silyl- and Germyl-Bridged Dinuclear Palladium(I) Complexes: Importance of Agostic and Pd-Pd Bonding Interactions" "Theoretical Study of Methyl-, Silyl- and Germyl-Bridged Dinuclear Palladium(I) Complexes: Importance of Agostic and Pd-Pd Bonding Interactions" "Theoretical Study of Methyl-, Silyl- and Germyl-Bridged Dinuclear Palladium(I) Complexes: Importance of Agostic and Pd-Pd Bonding Interactions" First Symposium of Fukui Institute for Fundamental Chemistry First Symposium of Fukui Institute for Fundamental Chemistry First Symposium of Fukui Institute for Fundamental Chemistry 2003 English Poster presentation Disclose to all
Solvation of cis-Platin and its Aquo Complexes. A Theoretical Study Solvation of cis-Platin and its Aquo Complexes. A Theoretical Study Solvation of cis-Platin and its Aquo Complexes. A Theoretical Study First Symposium of Fukui Institute for Fundamental Chemistry First Symposium of Fukui Institute for Fundamental Chemistry First Symposium of Fukui Institute for Fundamental Chemistry 2003 English Poster presentation Disclose to all
A Crucial Comparison of Electronic Structure Theories for Solvated Molecule: RISM-SCF versus PCM A Crucial Comparison of Electronic Structure Theories for Solvated Molecule: RISM-SCF versus PCM A Crucial Comparison of Electronic Structure Theories for Solvated Molecule: RISM-SCF versus PCM First Symposium of Fukui Institute for Fundamental Chemistry First Symposium of Fukui Institute for Fundamental Chemistry First Symposium of Fukui Institute for Fundamental Chemistry 2003 English Poster presentation Disclose to all
Si2H2化学種と遷移金属錯体の相互作用に関する理論的研究 Si2H2化学種と遷移金属錯体の相互作用に関する理論的研究 第8回ケイ素化学協会シンポジウム 第8回ケイ素化学協会シンポジウム 2003 Japanese Poster presentation Disclose to all
溶液内化学反応と電子状態 溶液内化学反応と電子状態 第26回溶液化学シンポジウム 第26回溶液化学シンポジウム 2003 Japanese Poster presentation Disclose to all
量子化学的な分子間相互作用を用いた溶液中分子の電子状態理論:分子性溶媒への 拡張 量子化学的な分子間相互作用を用いた溶液中分子の電子状態理論:分子性溶媒への 拡張 第26回溶液化学シンポジウム 第26回溶液化学シンポジウム 2003 Japanese Poster presentation Disclose to all
ケイ素及びゲルマニウムのアセチレン類似化学種の遷移金属錯体に関する理論的研究 ケイ素及びゲルマニウムのアセチレン類似化学種の遷移金属錯体に関する理論的研究 第50回有機金属化学討論会 第50回有機金属化学討論会 2003 Japanese Poster presentation Disclose to all
ジルコニウム錯体によるアルキンカップリング反応の理論的研究 ジルコニウム錯体によるアルキンカップリング反応の理論的研究 第50回有機金属化学討論会 第50回有機金属化学討論会 2003 Japanese Poster presentation Disclose to all
イリジウム触媒を用いたジボロンによるベンゼンの直接ホウ素化反応の理論的研究 イリジウム触媒を用いたジボロンによるベンゼンの直接ホウ素化反応の理論的研究 第50回有機金属化学討論会 第50回有機金属化学討論会 2003 Japanese Oral presentation(general) Disclose to all
シランが架橋した複核遷移金属錯体の動的な挙動と電子状態に関する理論的研究 シランが架橋した複核遷移金属錯体の動的な挙動と電子状態に関する理論的研究 分子構造総合討論会 分子構造総合討論会 2003 Japanese Poster presentation Disclose to all
アセチレン類似ケイ素及びゲルマニウム化学種と遷移金属錯体の相互作用に関する理論的研究 アセチレン類似ケイ素及びゲルマニウム化学種と遷移金属錯体の相互作用に関する理論的研究 分子構造総合討論会 分子構造総合討論会 2003 Japanese Poster presentation Disclose to all
溶液内化学反応における分子論と連続体論の比較 溶液内化学反応における分子論と連続体論の比較 分子構造総合討論会 分子構造総合討論会 2003 Japanese Poster presentation Disclose to all
シスプラチン錯体およびそのアコ置換錯体における溶媒効果 シスプラチン錯体およびそのアコ置換錯体における溶媒効果 分子構造総合討論会 分子構造総合討論会 2003 Japanese Poster presentation Disclose to all
シリル架橋二核錯体及び類似錯体の構造と結合性に関する理論的研究 シリル架橋二核錯体及び類似錯体の構造と結合性に関する理論的研究 分子構造総合討論会 分子構造総合討論会 2003 Japanese Poster presentation Disclose to all
Unusual Ir(V) Complex and Its Participation to C-H sigma-Bond Activation of Benzene Unusual Ir(V) Complex and Its Participation to C-H sigma-Bond Activation of Benzene Unusual Ir(V) Complex and Its Participation to C-H sigma-Bond Activation of Benzene XIth International Congress of Quantumchemistry XIth International Congress of Quantumchemistry XIth International Congress of Quantumchemistry 2003 English Poster presentation Disclose to all
Unusual Reaction of Cp2Zr(C2H4) with SiH4 and Its Participation to Catalytic Reaction Mechanism Unusual Reaction of Cp2Zr(C2H4) with SiH4 and Its Participation to Catalytic Reaction Mechanism Unusual Reaction of Cp2Zr(C2H4) with SiH4 and Its Participation to Catalytic Reaction Mechanism XIth International Congress of Quantumchemistry XIth International Congress of Quantumchemistry XIth International Congress of Quantumchemistry 2003 English Poster presentation Disclose to all
Ab initio Theoretical Study of Chemical Reaction in Solution: RISM-SCF/MCSCF approach Ab initio Theoretical Study of Chemical Reaction in Solution: RISM-SCF/MCSCF approach Ab initio Theoretical Study of Chemical Reaction in Solution: RISM-SCF/MCSCF approach XIth International Congress of Quantumchemistry XIth International Congress of Quantumchemistry XIth International Congress of Quantumchemistry 2003 English Poster presentation Disclose to all
溶液内分子のエネルギー分配法 溶液内分子のエネルギー分配法 理論化学討論会 理論化学討論会 2003 Japanese Poster presentation Disclose to all
溶液中分子の電子状態理論:スペクトル表示を用いた分子間相互作用の記述 溶液中分子の電子状態理論:スペクトル表示を用いた分子間相互作用の記述 理論化学討論会 理論化学討論会 2003 Japanese Poster presentation Disclose to all
シリルおよびゲルミル架橋錯体の構造と結合性の理論的研究 シリルおよびゲルミル架橋錯体の構造と結合性の理論的研究 理論化学討論会 理論化学討論会 2003 Japanese Poster presentation Disclose to all
ルテニウム錯体の水和:構造とエネルギーの理論的研究 ルテニウム錯体の水和:構造とエネルギーの理論的研究 理論化学討論会 理論化学討論会 2003 Japanese Poster presentation Disclose to all
溶質、溶媒をともに量子論的に取り扱った溶液中の電子状態理論の開発 溶質、溶媒をともに量子論的に取り扱った溶液中の電子状態理論の開発 分子構造総合討論会 分子構造総合討論会 2002 Japanese Poster presentation Disclose to all
水中の2-pyridoneの互変異性化反応と電子状態変化 水中の2-pyridoneの互変異性化反応と電子状態変化 分子構造総合討論会 分子構造総合討論会 2002 Japanese Poster presentation Disclose to all
ジルコノセン−アセチレン錯体の電子状態及び触媒作用に関する理論的研究 ジルコノセン−アセチレン錯体の電子状態及び触媒作用に関する理論的研究 分子構造総合討論会 分子構造総合討論会 2002 Japanese Poster presentation Disclose to all
異常高原子価イリジウム(V)錯体の構造と結合に関する理論的研究 異常高原子価イリジウム(V)錯体の構造と結合に関する理論的研究 分子構造総合討論会 分子構造総合討論会 2002 Japanese Poster presentation Disclose to all
シリル架橋遷移金属錯体の結合性に関する理論的研究 シリル架橋遷移金属錯体の結合性に関する理論的研究 分子構造総合討論会 分子構造総合討論会 2002 Japanese Poster presentation Disclose to all
シスプラチン錯体の電子構造および結合性に対する溶媒効果 シスプラチン錯体の電子構造および結合性に対する溶媒効果 分子構造総合討論会 分子構造総合討論会 2002 Japanese Poster presentation Disclose to all
溶液内分子の電子状態とエネルギー分布 溶液内分子の電子状態とエネルギー分布 第25回溶液化学シンポジウム 第25回溶液化学シンポジウム 2002 Japanese Poster presentation Disclose to all
溶質、溶媒を量子論的に扱った溶液中分子の電子状態理論:溶媒和電子への応用 溶質、溶媒を量子論的に扱った溶液中分子の電子状態理論:溶媒和電子への応用 第25回溶液化学ジンポジウム 第25回溶液化学ジンポジウム 2002 Japanese Poster presentation Disclose to all
溶液内分子の電子状態変化と溶媒緩和 溶液内分子の電子状態変化と溶媒緩和 第25回溶液化学シンポジウム 第25回溶液化学シンポジウム 2002 Japanese Oral presentation(invited, special) Disclose to all
"ニッケル(II)-メチル結合へのエチレン挿入反応に関する理論的研究。ジイミン、 2,2'-ビピリジン、キレートホスフィンの配位子効果" "ニッケル(II)-メチル結合へのエチレン挿入反応に関する理論的研究。ジイミン、 2,2'-ビピリジン、キレートホスフィンの配位子効果" 錯体化学討論会 錯体化学討論会 2002 Japanese Disclose to all
量子化学的な分子間相互作用を用いた溶液中の電子状態理論の開発 量子化学的な分子間相互作用を用いた溶液中の電子状態理論の開発 理論化学討論会 理論化学討論会 2002 Japanese Poster presentation Disclose to all
溶媒再配置エネルギーとその分割 溶媒再配置エネルギーとその分割 理論化学討論会 理論化学討論会 2002 Japanese Poster presentation Disclose to all
Ab initio RISM-SCF Study on Equilibrium and Nonequilibrium Solvation Process of Molecules[Invited] Ab initio RISM-SCF Study on Equilibrium and Nonequilibrium Solvation Process of Molecules [Invited] Ab initio RISM-SCF Study on Equilibrium and Nonequilibrium Solvation Process of Molecules [Invited] The Sixth Japan-China Symposium on Theoretical Chemistry The Sixth Japan-China Symposium on Theoretical Chemistry The Sixth Japan-China Symposium on Theoretical Chemistry 2002 English Oral presentation(invited, special) Disclose to all

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Author Author(Japanese) Author(English) Title Title(Japanese) Title(English) Publisher Publisher(Japanese) Publisher(English) Publication date Language Type Disclose
横川大輔; 佐藤啓文 横川大輔; 佐藤啓文 錯体化学選書10「金属錯体の量子・計算化学」 錯体化学選書10「金属錯体の量子・計算化学」 三共出版 三共出版 2014/10 Japanese Disclose to all
佐藤啓文 佐藤啓文 揺らぎ・ダイナミクスと生体機能 ―物理化学的視点から見た生体分子― 揺らぎ・ダイナミクスと生体機能 ―物理化学的視点から見た生体分子― 化学同人 化学同人 2013/09 Japanese Disclose to all
佐藤啓文;井内哲 佐藤啓文;井内哲 錯体化学選書6「錯体の溶液化学」 錯体化学選書6「錯体の溶液化学」 三共出版 三共出版 2012 Japanese Disclose to all
佐藤啓文 佐藤啓文 「巨大分子系の計算化学-超大型計算機時代の理論化学の新展開」CSJカレントレビュー 「巨大分子系の計算化学-超大型計算機時代の理論化学の新展開」CSJカレントレビュー 日本化学会 日本化学会 2012 Japanese Disclose to all
佐藤啓文 佐藤啓文 「イオン液体の科学−新世代液体への挑戦」 「イオン液体の科学−新世代液体への挑戦」 丸善株式会社 丸善株式会社 2012 Japanese Disclose to all
佐藤啓文; 榊茂好 佐藤啓文; 榊茂好 化学マスター講座「触媒化学」 化学マスター講座「触媒化学」 丸善株式会社 丸善株式会社 2011 Japanese Disclose to all
Hirofumi Sato Hirofumi Sato Continuum Solvation Models in Chemical Physics: From Theory to Applications Continuum Solvation Models in Chemical Physics: From Theory to Applications Continuum Solvation Models in Chemical Physics: From Theory to Applications John Wiley & Sons Inc John Wiley & Sons Inc 2008/01 English Disclose to all
梶本興亜;寺嶋正秀;佐藤啓文 梶本興亜;寺嶋正秀;佐藤啓文 基礎物理化学 基礎物理化学 培風館 培風館 2006 Japanese Joint Work Disclose to all
佐藤啓文 佐藤啓文 第5版 実験化学講座 第5版 実験化学講座 丸善株式会社 丸善株式会社 2004/01 Japanese Disclose to all
Hirofumi Sato Hirofumi Sato Molecular Theory of Solvation Molecular Theory of Solvation Molecular Theory of Solvation Kluwer Academic Kluwer Academic 2003/01 English Disclose to all
平田文男;佐藤啓文 平田文男;佐藤啓文 平田文男;佐藤啓文 Fundamentals and Applications of Supercritical Fluids 超臨界流体のすべて Fundamentals and Applications of Supercritical Fluids (株)テクノシステム (株)テクノシステム (株)テクノシステム 2002/01 Japanese Disclose to all
Fumio Hirata, Hirofumi Sato, Seiichiro Ten-no, Shigeki Kato Fumio Hirata, Hirofumi Sato, Seiichiro Ten-no, Shigeki Kato Computational Biochemistry and Biophysics Computational Biochemistry and Biophysics Computational Biochemistry and Biophysics Marcel Dekker Inc. Marcel Dekker Inc. 2001/01 English Disclose to all
Hirofumi Sato; Fumio Hirata Hirofumi Sato; Fumio Hirata Structure and Function of Biological Systems under Extreme Conditions Structure and Function of Biological Systems under Extreme Conditions Structure and Function of Biological Systems under Extreme Conditions Springer Verlag Springer Verlag 2000/01 English Disclose to all
Fumio Hirata, Hirofumi Sato, Seiichiro Ten-no, Shigeki Kato Fumio Hirata, Hirofumi Sato, Seiichiro Ten-no, Shigeki Kato ACS symposium series, 712 “Combined Quantum Mechanical and Molecular Mechanical Methods” ACS symposium series, 712 “Combined Quantum Mechanical and Molecular Mechanical Methods” ACS symposium series, 712 “Combined Quantum Mechanical and Molecular Mechanical Methods” American Chemical Society American Chemical Society 1998/01 English Disclose to all

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Title language:
Awards
Title(Japanese) Title(English) Organization name(Japanese) Organization name(English) Date
日本化学会進歩賞 The Chemical Society of Japan Young Chemists Award 日本化学会 The Chemical Society of Japan 2002/03/27
分子構造総合討論会奨励賞 分子科学会 The Japan Society for Molecular Science 2006/09/20
分子科学研究奨励森野基金 Morino Foundation for Molecular Science 2008/08/29
溶液化学会 学術賞 溶液化学研究会 The Japan Association of Solution Chemistry 2009/11/19
External funds: competitive funds and Grants-in-Aid for Scientific Research (Kakenhi)
Type Position Title(Japanese) Title(English) Period
基盤研究(B) Representative 溶液内の遷移金属錯体・クラスターの安定性とダイナミックスに関する講究 (平成30年度分) 2018/04/01-2019/03/31
新学術領域研究(研究領域提案型) Representative 分子集積と秩序形成の分子理論 (平成30年度分) 2018/04/01-2019/03/31
新学術領域研究(研究領域提案型) Representative 分子集積と秩序形成の分子理論 (平成29年度分) 2017/04/01-2018/03/31
新学術領域研究(研究領域提案型) Representative 分子集積と秩序形成の分子理論 (平成29年度分) 2017/04/01-2018/03/31
基盤研究(B) Representative 溶液内の遷移金属錯体・クラスターの安定性とダイナミックスに関する講究 (平成29年度分) 2017/04/01-2018/03/31
基盤研究(C) Representative 分子性液体の統計力学と量子化学に立脚した溶液内化学過程の究理 (平成29年度分) 2017/04/01-2018/03/31
基盤研究(C) Representative 分子性液体の統計力学と量子化学に立脚した溶液内化学過程の究理 (平成28年度分) 2016/04/01-2017/03/31
新学術領域研究(研究領域提案型) Representative 分子集積と秩序形成の分子理論 (平成28年度分) 2016/04/01-2017/03/31
新学術領域研究(研究領域提案型) Representative 分子集積と秩序形成の分子理論 (平成28年度分) 2016/04/01-2017/03/31
新学術領域研究(研究領域提案型) Representative 分子集積と秩序形成の分子理論 (平成27年度分) 2015/04/01-2016/03/31
新学術領域研究(研究領域提案型) Representative 分子集積と秩序形成の分子理論 (平成27年度分) 2015/04/01-2016/03/31
基盤研究(C) Representative 分子性液体の統計力学と量子化学に立脚した溶液内化学過程の究理 (平成27年度分) 2015/04/01-2016/03/31
新学術領域研究(研究領域提案型) Representative 分子集積と秩序形成の分子理論 2013-2017
基盤研究(C) Representative 分子性液体の統計力学と量子化学に立脚した溶液内化学過程の究理 2013-2017
新学術領域研究「揺らぎと生体機能」 Representative 積分方程式理論に立脚した構造揺らぎの統計力学とダイナミックス 2011-2012
特定領域研究(A)「高次元系分子科学」 Representative プロトン・水素結合と生体分子の理論化学 2010-2011
新学術領域研究「揺らぎと生体機能」 Representative 積分方程式理論に基づく揺らぎと水和の理解 2009-2010
基盤研究(C) Representative 共鳴構造の観点からの新規電子状態理論の開発 2008-2012
特定領域研究(A)「イオン液体」 Representative 積分方程式理論に基づくイオン液体の溶媒和構造の解明 2008-2009
特定領域研究(A)「水の織り成す生体化学」 Representative 構造の揺らぎと柔軟性を考慮した溶液内化学反応理論の構築 2006-2007
特定領域研究(A)「水の織り成す生体化学」 Representative 構造揺らぎを考慮した溶液内化学反応理論の開発 2004-2005
若手研究(B) Representative 溶液内分子の電子状態理論の深化 2005-2007
若手研究(B) Representative 溶液内化学過程における非平衡状態の分子論 2002-2004
奨励研究(A) Representative 積分方程式に基づく、液体の非経験的電子状態理論の構築 2000-2001
特定領域研究(A)「分子物理化学」 Representative 理論的アプローチによる遷移金属を含む生体内化学反応の機構解明 1999-2001

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External funds: other than those above
System Main person Title(Japanese) Title(English) Period
公益信託分子科学研究奨励森野基金 溶液内化学反応の理論的研究 -
Teaching subject(s)
Name(Japanese) Name(English) Term Department Period
量子化学II 後期 工学研究科 2011/04-2012/03
分子分光学 後期 工学研究科 2011/04-2012/03
分子工学特別実験及演習Ⅰ 通年 工学研究科 2011/04-2012/03
分子工学特別実験及演習Ⅱ 通年 工学研究科 2011/04-2012/03
分子工学特論第一 前期 工学研究科 2011/04-2012/03
分子工学特論第二 後期 工学研究科 2011/04-2012/03
分子工学特論第三 後期 工学研究科 2011/04-2012/03
分子工学特論第四 後期 工学研究科 2011/04-2012/03
研究論文 通年 工学研究科 2011/04-2012/03
分子工学特論 後期 工学研究科 2011/04-2012/03
分子工学特別セミナー1 前期 工学研究科 2011/04-2012/03
分子工学特別セミナー2 後期 工学研究科 2011/04-2012/03
量子化学概論 後期 工学部 2011/04-2012/03
物理化学II(工業基礎化学)[T15・T18] 前期 工学部 2011/04-2012/03
物理化学II(工業基礎化学)[T16・T17] 前期 工学部 2011/04-2012/03
化学数学II 前期 工学部 2011/04-2012/03
化学統計力学(工業基礎化学) 前期 工学部 2011/04-2012/03
化学数学II Mathematical Method in Chemistry II 前期 工学部 2012/04-2013/03
化学統計力学(工業基礎化学) Statistical Mechanics for Chemistry (Fundamental Chemistry) 前期 工学部 2012/04-2013/03
物理化学II(工業基礎化学) Physical Chemistry II (Fundamental Chemistry) 前期 工学部 2012/04-2013/03
量子化学II Quantum Chemistry II 後期 工学研究科 2012/04-2013/03
量子化学概論 Introduction to Quantum Chemistry 後期 工学部 2012/04-2013/03
量子化学概論 Introduction to Quantum Chemistry 後期 工学部 2013/04-2014/03
物理化学II(工業基礎化学) Physical Chemistry II (Fundamental Chemistry) 前期 工学部 2013/04-2014/03
化学統計力学(工業基礎化学) Statistical Mechanics for Chemistry (Fundamental Chemistry) 前期 工学部 2013/04-2014/03
化学数学II Mathematical Method in Chemistry II 前期 工学部 2013/04-2014/03
工業基礎化学実験I(工業基礎化学) Fundamental Chemistry Laboratory I(Fundamental Chemistry) 前期 工学部 2013/04-2014/03
工業基礎化学実験II(工業基礎化学) Fundamental Chemistry Laboratory II(Fundamental Chemistry) 後期 工学部 2013/04-2014/03
量子化学II Quantum Chemistry II 後期 工学研究科 2013/04-2014/03
分子機能と複合・集積機能 Molecular Function and Composite-Assembly Function 前期 工学研究科 2013/04-2014/03
量子化学概論 Introduction to Quantum Chemistry 後期 工学部 2014/04-2015/03
物理化学II(工業基礎化学) Physical Chemistry II (Fundamental Chemistry) 前期 工学部 2014/04-2015/03
化学統計力学(工業基礎化学) Statistical Mechanics for Chemistry (Fundamental Chemistry) 前期 工学部 2014/04-2015/03
化学数学II Mathematical Method in Chemistry II 前期 工学部 2014/04-2015/03
量子化学II Quantum Chemistry II 後期 工学研究科 2014/04-2015/03
物理化学II(工業基礎化学) Physical Chemistry II (Fundamental Chemistry) 前期 工学部 2015/04-2016/03
統計熱力学 Statistical Thermodynamics 前期 工学研究科 2015/04-2016/03
量子化学概論 Introduction to Quantum Chemistry 後期 工学部 2015/04-2016/03
物理化学II(工業基礎化学) Physical Chemistry II (Fundamental Chemistry) 前期 工学部 2016/04-2017/03
量子化学II Quantum Chemistry II 前期 工学研究科 2016/04-2017/03
量子化学概論 Introduction to Quantum Chemistry 後期 工学部 2016/04-2017/03
分子分光学 Molecular Spectroscopy 後期 工学研究科 2017/04-2018/03
分子工学特別セミナー1 Advanced Seminar on Molecular Engineering 1 前期 工学研究科 2017/04-2018/03
分子工学特別セミナー2 Advanced Seminar on Molecular Engineering 2 後期 工学研究科 2017/04-2018/03
分子工学特別実験及演習Ⅱ Laboratory and Exercises in Molecular Engineering II 通年 工学研究科 2017/04-2018/03
分子工学特別実験及演習Ⅰ Laboratory and Exercises in Molecular Engineering I 通年 工学研究科 2017/04-2018/03
分子工学特論 Advanced Molecular Engineering 後期 工学研究科 2017/04-2018/03
分子工学特論第一A Molecular Engineering, Adv. IA 前期 工学研究科 2017/04-2018/03
分子工学特論第一B Molecular Engineering, Adv. IB 後期 工学研究科 2017/04-2018/03
分子工学特論第七 Molecular Engineering, Adv. VII 後期 工学研究科 2017/04-2018/03
分子工学特論第三 Molecular Engineering, Adv. III 後期 工学研究科 2017/04-2018/03
分子工学特論第五 Molecular Engineering, Adv. V 通年 工学研究科 2017/04-2018/03
分子工学特論第六 Molecular Engineering, Adv. VI 前期 工学研究科 2017/04-2018/03
分子工学特論第四 Molecular Engineering, Adv. IV 通年 工学研究科 2017/04-2018/03
物理化学II(工業基礎化学) Physical Chemistry II (Fundamental Chemistry) 前期 工学部 2017/04-2018/03
研究論文 Master's Thesis 通年 工学研究科 2017/04-2018/03
統計熱力学 Statistical Thermodynamics 後期 工学研究科 2017/04-2018/03
量子化学概論 Introduction to Quantum Chemistry 後期 工学部 2017/04-2018/03
JGP計算実習(MO) Japan Gateway Project Computation Exercise(MO) 前期集中 工学研究科 2018/04-2019/03
物理化学II(工業基礎化学) Physical Chemistry II (Fundamental Chemistry) 前期 工学部 2018/04-2019/03
統計熱力学 Statistical Thermodynamics 後期 工学研究科 2018/04-2019/03
量子化学II Quantum Chemistry II 前期 工学研究科 2018/04-2019/03
量子化学概論 Introduction to Quantum Chemistry 後期 工学部 2018/04-2019/03
JGP計算実習(MO) Japan Gateway Project Computation Exercise(MO) 前期集中 工学研究科 2019/04-2020/03
物理化学II(工業基礎化学) Physical Chemistry II (Fundamental Chemistry) 前期 工学部 2019/04-2020/03
統計熱力学 Statistical Thermodynamics 後期 工学研究科 2019/04-2020/03
量子化学概論 Introduction to Quantum Chemistry 後期 工学部 2019/04-2020/03

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Participation in PhD Defense
Acquirer Title Position Date
磯貝 信 STRUCTURAL ANALYSIS OF PROTEIN POST-TRANSLATIONAL MODIFIERS AND RECEPTORS(タンパク質翻訳後修飾に関わる修飾因子と受容体の構造機能解析) Sub 2010/09/24
石川 敦之 Studies of Electronic Structure Theory: Fundamental Understanding of Chemical Reaction by Transition Metal Complex and Exact Solution of Schrodinger and Dirac Equations(電子状態理論の探究:遷移金属錯体による化学反応の本質的理解とシュレーディンガーおよびディラック方程式の厳密解) Chief 2011/03/23
手塚 記庸 Chemical Functionalization of Novel Nanocarbons and Formation of Their Clusters and Composites for Light Energy Conversion(光エネルギー変換を指向した新規ナノ炭素材料の化学修飾とクラスター・複合体形成) Sub 2011/03/23
志津 功將 Vibronic Coupling Density Analysis and Its Applications(振電相互作用密度解析とその応用) Sub 2011/03/23
山田 知典 Molecular and Electronic Structures and Charge-Transport Properties of Triphenylamine-Related Materials for Organic Light-Emitting Diodes(OLEDs)(トリフェニルアミン系有機エレクトロルミネッセンス材料の分子構造・電子状態と電荷輸送特性) Sub 2011/07/25
岩原 直也 Studies on Vibronic Coupling in Molecules(分子における振電相互作用に関する研究) Sub 2012/03/26
大谷 淳二 STRUCTURAL ANALYSIS OF EPIGENETIC MARK READERS(エピジェネティックな情報を担う化学修飾認識の構造生物学的研究) Sub 2012/03/26
飯田 健二 Systematic understanding of chemical process in solution(溶液内化学過程についての系統的理解) Chief 2012/03/26
五十嵐 龍治 In vivo selective detection of highly polarized spin using MR(高偏極スピンの磁気共鳴を用いた選択的生体内計測) Sub 2012/03/26
林 宏暢 Self-Assembling Organic-Inorganic Materials for Molecular Photovoltaic Devices(分子光電変換デバイスを指向した自己組織化有機・無機材料) Sub 2012/03/26
城戸 健太朗 Theoretical Studies of Chemical Processes in Multi-Component Solution Systems Based on Integral Equation Theory for Molecular Liquids(分子性液体の積分方程式理論による多成分溶液内の化学過程に関する理論的研究) Chief 2012/05/23
齋藤 健 Theoretical Studies on Electronic Excited States of Transition Metal Complexes: Explanation and Understanding Based on Molecular Geometries and Electronic Structures(遷移金属錯体の励起状態に関する理論的研究:分子構造と電子状態に基づいた説明と理解) Chief 2012/09/24
安東 秀峰 Molecular Insights into Spin Crossover Phenomena of 1st-Row Transition Metal Complexes(第一遷移金属錯体のスピン転移に関する分子論的理解) Chief 2013/03/25
早木 清吾 Theoretical Studies on Microscopic Solvation for Complicated Systems: Reactions with Transition Metal Complexes and Chemical Phenomena in Ionic Liquids(複雑な系における微視的溶媒和に関する理論的研究:遷移金属錯体の反応とイオン液体中の化学現象) Chief 2013/03/25
福島 達也 Solid-State NMR Studies on Local and Aggregated Structures of Organic Semiconductor Materials(有機半導体材料の局所および凝集構造に関する固体NMR研究) Sub 2013/03/25
辰巳 怜 Direct Numerical Simulation Studies on the Dynamics of Dispersed Particles in a Compressible Fluid(直接数値シミュレーションによる圧縮性流体中の分散粒子の動的挙動に関する研究) Sub 2013/03/25
酒巻 大輔 Studies on Electronic Properties of Aromatic Amines with Unique Structures(特異な構造を有する芳香族アミン分子の電子的性質に関する研究) Sub 2013/03/25
上島 基之 Theoretical Design of Light-Emitting Molecules Based on Vibronic Coupling Density Analysis(振電相互作用密度を用いた発光分子の理論設計) Sub 2014/03/24
八百板 隆俊 Friction of Polymer Chains under Fast Deformation(高速変形下における高分子鎖の摩擦) Sub 2014/11/25
村山 秀平 Development of solution NMR method for observation and analysis of proteins inside cells(核磁気共鳴法による細胞内タンパク質の観測及び手法開発) Sub 2015/03/23
朝倉 博行 Study of X-ray Absorption Spectroscopy of Heavy Elements and Transient Chemical Species(重元素と短寿命な反応中間体のXAFS分光) Sub 2015/03/23
山本 旭 Studies on Low-temperature De-NoX System over TiO2-based Photocatalysts(光触媒を用いた低温脱硝システムに関する研究) Sub 2015/07/23
西澤 尚平 Theoretical Investigation of the Efficiency of Electron Tunneling by Evaluating the Exchange Interaction of Organic Radicals(有機ラジカル間の交換相互作用の評価による分子内電子トンネリング効率の理論化学的研究) Sub 2016/03/23
春田 直毅 Vibronic Coupling Density as a Chemical Reactivity Index and Other Aspects(反応性指標としての振電相互作用密度及びその他の諸相) Sub 2016/03/23
小林 和弥 Molecular simulations of mineral-solution interfaces for improved description of crude oil-brine-mineral interactions(原油-塩水-鉱物相互作用の解明のための鉱物-溶液界面の分子シミュレーション) Sub 2017/03/23
上辺 将士 Studies on Triphenylamine-Based Organic Functional Materials(トリフェニルアミン骨格を有する有機機能性材料に関する研究) Chief 2018/03/26
別府 孝介 Studies on Sr-Fe Mixed Oxides for Purifying Automotive Exhaust Gas(自動車排気ガス浄化を指向したSr-Fe系複合酸化物に関する研究) Sub 2018/03/26
崔 旭鎮 Development of complex permittivity analysis techniques for evaluation of charge transport and trapping on 2D electronic systems(2次元上の電荷輸送およびトラップを評価するための複素誘電率解析法の開発) Sub 2018/01/23
松村 祥宏 Theoretical Approaches to Self-Assembly of Metal Complex and Fundamental Properties of Molecules in Solution Phase(金属錯体の自己集合および溶液中における分子の基礎的性質に対する理論的アプローチ) Chief 2017/07/24
笠原 健人 Integral Equation Theories of Diffusion and Solvation for Molecular Liquids(分子性液体における拡散と溶媒和の積分方程式理論) Chief 2018/03/26
鈴木 不律 Structural Studies on Charge-Transport and Emission Properties of Materials for Organic Light-Emitting Diodes(有機エレクトロルミネッセンス材料の電荷輸送および発光特性に関する構造研究) Sub 2017/07/24
PANG RUI Development of Novel Photocatalysts and Co-catalysts for Photocatalytic Conversion of CO2 by H20(H2Oを電子源とするCO2の光還元に活性を示す光触媒および助触媒の開発) Sub 2019/03/25
徳永 暉 Structural Basis for Linear Polyubiquitination(直鎖型ポリユビキチン化の構造基盤) Sub 2019/03/25

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Participation in PhD Defenses (other than KU)
Acquirer Title University Country Position Date
臼井孝介 Theoretical Investigation of Fluorescence Mechanisms in Photoactive Molecules Aimed at Their Improved Design (先進的光活性分子デザインに向けた蛍光メカニズムに関する理論的研究) 名古屋大学 日本 Sub 2016/02/22
清田泰臣 Molecular Recognition Process of Biological Molecules Studied with a Statistical Mechanics Theory 総合研究大学院大学 日本 Sub 2011/03/24
Awards received by supervised students
Student name Award title Giver Date
小杉健斗 Poster Prize EMLG/JMLG (European/Japanese Molecular Liquids Group) 2018/11/07
小杉健斗 第12回分子科学討論会(福岡)2018 分子科学会優秀講演賞 分子科学会 2018/10/
吉田悠一郎 “The 5th International Symposium on Dynamical Ordering of Biomolecular Systems for Creation of Integrated Functions” 2017 Poster Presentation Award 2017/01/24
大田航 第6回CSJ化学フェスタ2016「優秀ポスター発表賞」 日本化学会 2016/12/16
吉田悠一郎 “The 4th International Conference on Molecular Simulation” (Shanghai) 2016 Poster Poster Award 2016/10/26
笠原健人 第19回理論化学討論会「最優秀ポスター賞」 2016/05/
吉田悠一郎 “The 4th International Symposium on Dynamical Ordering of Biomolecular Systems for Creation of Integrated Functions” 2015 Poster Presentation Award 2015/11/22
松村祥宏 第7回分子科学討論会(京都)2013分子科学会優秀ポスター賞 分子科学会 2013
笠原健人 第36回溶液化学シンポジウム「ポスター賞」 溶液化学研究会 2013
早木清吾 52nd Sanibel Symposium Superior Poster Award 2012
早木清吾 第5回分子科学討論会(札幌)2011分子科学会優秀ポスター賞 分子科学会 2011
安東秀峰 51st Sanibel Symposium Superior Poster Award 2011
飯田健二 第4回分子科学討論会(大阪)2010分子科学会優秀ポスター賞 分子科学会 2010/09/
城戸健太朗 第4回分子科学討論会(大阪)2010分子科学会優秀ポスター賞 分子科学会 2010/09/
飯田健二 第32回溶液化学シンポジウム「ポスター賞」 溶液化学研究会 2009/11/
平野健司 第3回分子科学討論会(名古屋)2009 分子科学会優秀ポスター賞 分子科学会 2009/09/
飯田健二 第31回溶液化学シンポジウム「ポスター賞」 溶液化学研究会 2008/11/
早木清吾 第2回分子科学討論会(福岡)2008分子科学会優秀ポスター賞 分子科学会 2008/09/
横川大輔 第1回分子科学討論会(仙台)2007分子科学会優秀講演賞 分子科学会 2007/09/
城戸健太朗 第1回分子科学討論会(仙台)2007分子科学会優秀講演賞 分子科学会 2007/09/
池田昌司 第1回分子科学討論会(仙台)2007分子科学会優秀講演賞 分子科学会 2007/09/
横川大輔 日本化学会年会・第87春季年会「学生講演賞」 日本化学会 2007/03/
横川大輔 第28回溶液化学シンポジウム「ポスター賞」 溶液化学研究会 2018

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Part-time lecturer (outside KU)
Cource name(Japanese) Cource name(English) Term University Department Period
同志社大学 2019/04/01-2019/09/20
同志社大学 2018/04/01-2018/09/20
東京大学 大学院総合文化研究科 2018/09/01-2019/03/31
神戸大学 2018/06/01-2018/06/30
School management (title, position)
Title Period
大学評価委員会点検・評価実行委員会 委員 2017/04/01-
福井謙一記念研究センター長 2019/04/01-2021/03/31
大学評価委員会点検・評価実行委員会 委員 2017/04/01-2019/03/31
全学情報セキュリティ委員会 委員 2019/04/01-2021/03/31
部局長会議 2019/04/01-2020/03/31
Faculty management (title, position)
Title Period
福井謙一記念研究センター運営員会委員 2015/04/01-2019/03/31
分子工学専攻長 2017/04/01-2018/03/31
福井謙一記念研究センター 副センター長 2017/04/01-2019/03/31
福井謙一記念研究センター協議員会協議員 2017/04/01-2019/03/31
福井謙一記念研究センターセンター長 2019/04/01-2021/03/31
福井謙一記念研究センター運営委員会委員 2019/04/01-2021/03/31
福井謙一記念研究センター協議員会協議員 2019/04/01-2021/03/31
Academic organizations (administrative history with title(s), position(s), etc.)
Organization name(Japanese) Organization name(English) Title(Japanese) Title(English) Period
理論化学会 Japan Society of Theoretical Chemistry 副会長 2019/06/01-2021/05/31
公益財団法人日本化学会 The Chemical Society of Japan 理論化学・情報化学・計算化学ディビジョン主査 2019/03/01-
公益財団法人日本化学会 The Chemical Society of Japan 近畿支部副支部長 2019/03/01-2020/02/28
公益社団法人日本化学会 The Chemical Society of Japan 代議員 2019/03/01-
分子科学会 Japanese Society of Molecular Science 運営委員 2018/09/01-
溶液化学研究会 The Japan Association of Solution Chemistry 運営委員 2015/04/01-
公益社団法人日本化学会 The Chemical Society of Japan 理論化学・情報化学・計算化学ディビジョン副主査 2015/03/01-2019/02/28
分子科学会 Japan Society of Molecular Science 幹事 2012/09/01-2014/08/31
分子科学会 Japan Society of Molecular Science 運営委員 2012/09/01-2016/08/31
公益社団法人日本化学会 The Chemical Society of Japan 理論化学・情報化学・計算化学ディビジョン幹事 2011/03/01-
公益社団法人日本化学会 The Chemical Society of Japan 代議員 2011/10/29-2012/10/26
理論化学研究会 The Japanese Association of Theoretical Chemists 世話人 2009-2018/05/31
社団法人日本化学会 The Chemical Society of Japan 職域会員代表 2019/03/01-2007/02/28
社団法人日本化学会近畿支部 The Chemical Society of Japan 支部幹事 2018/10/27-2019/11/01

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Academic organizations (editor, editing team)
Organization name(Japanese) Organization name(English) Journal name(Japanese) Journal name(English) Title Period
公益社団法人 日本化学会 Bulletin of Chemical Society of Japan 欧文誌編集委員会委員 2015/01/09-
Academic organizaions (conference administrator)
Organization name Group name Title Period
理論化学研究会 第21回理論化学討論会 実行委員長 2018/05/15-2018/05/17
理論化学研究会 第20回理論化学討論会 実行委員長 2017/05/16-2017/05/18
公益社団法人日本化学会 日本化学会第96春季年会 プログラム小委員会委員 2015/10/14-2015/12/31
分子科学会 第7回分子科学討論会 実行委員(幹事) 2013-2013
Other activities (public organizations)
Committee(Japanese) Committee(English) Title Organization name Period
神戸大学 分子フォトサイエンス研究センター共同利用・共同研究協議会 委員 神戸大学 分子フォトサイエンス研究センター 2017/04/01-2019/03/31
教科科目第一委員会 委員 独立行政法人大学入試センター 2015/04/01-2017/03/31
科学研究費補助金における評価に関する委員会 評価者 文部科学省研究振興局 2013/12/06-2014/12/05
神戸大学自然科学系先端融合研究環重点研究部重点研究チーム 外部評価委員 神戸大学自然科学系先端融合研究環 2013/07/01-2013/09/30
計算分子科学研究拠点運営委員会 委員 大学共同利用機関法人 自然科学研究機構 2012/04/01-2016/03/31
岡崎共通研究施設 計算科学研究センター運営委員会 委員 大学共同利用機関法人自然科学研究機構 2012/04/01-2014/03/31
岡崎共通研究施設 計算科学研究センター運営委員会 委員 大学共同利用機関法人 自然科学研究機構 2010/04/01-2012/03/31
戦略課題小委員会(第1部会) 委員 次世代スーパーコンピュータ戦略プログラム分野2 計算物質科学イニシアティブ 2010/09/27-2016/03/31
Experience of living abroad
Organization Department Research theme Country Period
Oxford University PTCL UK 2004/06/30-2004/12/26
Number of times you have hosted foreign researchers (short-term)
Visitor name Organization Country Date
Dr. Yury S. Krivosenko St. Petersburg State University Russia 2014/11/01-2014/11/30
Prof. Viwat Vchirawongkwin Chulalongkorn University Thailand 2011/10/03-2011/10/27