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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
|
日本語 |
研究論文(学術雑誌) |
公開 |
中農 浩史, 佐藤 啓文 |
中農 浩史, 佐藤 啓文 |
|
金属電極電解液界面の古典動力学シミュレーション |
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 |
有 |
日本語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
日本語 |
研究論文(学術雑誌) |
公開 |
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 |
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 41, 27917-27929 |
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 41, 27917-27929 |
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 41, 27917-27929 |
2017/11 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
2017/08 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
2017/08 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 31, 20338-20342 |
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 31, 20338-20342 |
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 31, 20338-20342 |
2017/08 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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, 18, 1567-1573 |
JOURNAL OF COMPUTATIONAL CHEMISTRY, 38, 18, 1567-1573 |
JOURNAL OF COMPUTATIONAL CHEMISTRY, 38, 18, 1567-1573 |
2017/07 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
JOURNAL OF PHYSICAL CHEMISTRY B, 121, 20, 5293-5299 |
JOURNAL OF PHYSICAL CHEMISTRY B, 121, 20, 5293-5299 |
JOURNAL OF PHYSICAL CHEMISTRY B, 121, 20, 5293-5299 |
2017/05 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
JOURNAL OF CHEMICAL PHYSICS, 146, 15, 154101 |
JOURNAL OF CHEMICAL PHYSICS, 146, 15, 154101 |
JOURNAL OF CHEMICAL PHYSICS, 146, 15, 154101 |
2017/04 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
JOURNAL OF CHEMICAL PHYSICS, 145, 19, 194502 |
JOURNAL OF CHEMICAL PHYSICS, 145, 19, 194502 |
JOURNAL OF CHEMICAL PHYSICS, 145, 19, 194502 |
2016/11 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 the Nonequilibrium Solvation Effect |
An Ab Initio QM/MM-Based Approach to Efficiently Evaluate Vertical Excitation Energies in Condensed Phases Including the Nonequilibrium Solvation Effect |
An Ab Initio QM/MM-Based Approach to Efficiently Evaluate Vertical Excitation Energies in Condensed Phases Including the Nonequilibrium Solvation Effect |
JOURNAL OF PHYSICAL CHEMISTRY B, 120, 8, 1670-1678 |
JOURNAL OF PHYSICAL CHEMISTRY B, 120, 8, 1670-1678 |
JOURNAL OF PHYSICAL CHEMISTRY B, 120, 8, 1670-1678 |
2016/03 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
Maxim Shishkin, Hirofumi Sato |
Maxim Shishkin, Hirofumi Sato |
Maxim Shishkin, Hirofumi Sato |
Self-consistent parametrization of DFT plus U framework using linear response approach: Application to evaluation of redox potentials of battery cathodes |
Self-consistent parametrization of DFT plus U framework using linear response approach: Application to evaluation of redox potentials of battery cathodes |
Self-consistent parametrization of DFT plus 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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
|
日本語 |
研究論文(学術雑誌) |
公開 |
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 MClO4 solution (M=Na, K) |
Molecular Simulation, 41, 10-12, 881-891 |
Molecular Simulation, 41, 10-12, 881-891 |
MOLECULAR SIMULATION, 41, 10-12, 881-891 |
2015/08 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
JOURNAL OF CHEMICAL PHYSICS, 143, 1, 014103 |
2015/07 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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  |
JOURNAL OF CHEMICAL PHYSICS, 143, 1, 014104 |
JOURNAL OF CHEMICAL PHYSICS, 143, 1, 014104 |
JOURNAL OF CHEMICAL PHYSICS, 143, 1, 014104 |
2015/07 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
JOURNAL OF PHYSICAL CHEMISTRY A, 119, 21, 5181-5188 |
JOURNAL OF PHYSICAL CHEMISTRY A, 119, 21, 5181-5188 |
JOURNAL OF PHYSICAL CHEMISTRY A, 119, 21, 5181-5188 |
2015/05 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
|
日本語 |
研究論文(学術雑誌) |
公開 |
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 |
2014/10 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
JOURNAL OF CHEMICAL PHYSICS, 140, 24, 244110 |
JOURNAL OF CHEMICAL PHYSICS, 140, 24, 244110 |
JOURNAL OF CHEMICAL PHYSICS, 140, 24, 244110 |
2014/06 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
2012 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
Hirofumi Sato, Shigeyoshi Sakaki, Yosuke Sakamoto, Masahiro Kawasaki |
Hirofumi Sato, Shigeyoshi Sakaki, Yosuke Sakamoto, Masahiro Kawasaki |
Hirofumi Sato, Shigeyoshi Sakaki, Yosuke Sakamoto, Masahiro Kawasaki |
Effective Interaction Energies for Weakly Bound Dimers at Room Temperature: (H2O)(2), (N2O)(2), (CO2)(2), and (HCHO)(2)  |
Effective Interaction Energies for Weakly Bound Dimers at Room Temperature: (H2O)(2), (N2O)(2), (CO2)(2), and (HCHO)(2)  |
Effective Interaction Energies for Weakly Bound Dimers at Room Temperature: (H2O)(2), (N2O)(2), (CO2)(2), and (HCHO)(2)  |
CHEMISTRY LETTERS, 39, 3, 296-297 |
CHEMISTRY LETTERS, 39, 3, 296-297 |
CHEMISTRY LETTERS, 39, 3, 296-297 |
2010/03 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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][PF6]  |
Ab initio study on S(N)2 reaction of methyl p-nitrobenzenesulfonate and chloride anion in [mmim][PF6]  |
Ab initio study on S(N)2 reaction of methyl p-nitrobenzenesulfonate and chloride anion in [mmim][PF6]  |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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  |
JOURNAL OF CHEMICAL PHYSICS, 131, 21, 214504 |
JOURNAL OF CHEMICAL PHYSICS, 131, 21, 214504 |
JOURNAL OF CHEMICAL PHYSICS, 131, 21, 214504 |
2009/12 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
2009/09 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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, 17, 6891-6894 |
JOURNAL OF ORGANIC CHEMISTRY, 74, 17, 6891-6894 |
JOURNAL OF ORGANIC CHEMISTRY, 74, 17, 6891-6894 |
2009/09 |
|
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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, 1-2, 9-12 |
JOURNAL OF MOLECULAR LIQUIDS, 147, 1-2, 9-12 |
JOURNAL OF MOLECULAR LIQUIDS, 147, 1-2, 9-12 |
2009/07 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
Kentaro Kido, Hirofumi Sato, Shigeyoshi Sakaki |
Kentaro Kido, Hirofumi Sato, Shigeyoshi Sakaki |
Kentaro Kido, Hirofumi Sato, Shigeyoshi Sakaki |
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  |
First Principle Theory for pK(a) 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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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, 24, 8227-8230 |
JOURNAL OF PHYSICAL CHEMISTRY B, 113, 24, 8227-8230 |
JOURNAL OF PHYSICAL CHEMISTRY B, 113, 24, 8227-8230 |
2009/06 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
K. Osawa, T. Hamamoto, T. Fujisawa, M. Terazima, H. Sato, Y. Kimura |
K. Osawa, T. Hamamoto, T. Fujisawa, M. Terazima, H. Sato, Y. Kimura |
K. Osawa, T. Hamamoto, T. Fujisawa, M. Terazima, H. Sato, Y. 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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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: "Oxygen Activation" vs "Substrate Activation"  |
Theoretical Study of Dioxygen Binding Process in Iron(III) Catechol Dioxygenase: "Oxygen Activation" vs "Substrate Activation"  |
Theoretical Study of Dioxygen Binding Process in Iron(III) Catechol Dioxygenase: "Oxygen Activation" vs "Substrate Activation"  |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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  |
JOURNAL OF CHEMICAL PHYSICS, 130, 6, 064111 |
JOURNAL OF CHEMICAL PHYSICS, 130, 6, 064111 |
JOURNAL OF CHEMICAL PHYSICS, 130, 6, 064111 |
2009/02 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 [CpL2M](+)(L = CO, PMe3, or PF3 and M = W or Mo): Theoretical Prediction  |
How to Stabilize eta(3)-Silapropargyl/Alkynylsilyl Complex of [CpL2M](+)(L = CO, PMe3, or PF3 and M = W or Mo): Theoretical Prediction  |
How to Stabilize eta(3)-Silapropargyl/Alkynylsilyl Complex of [CpL2M](+)(L = CO, PMe3, or PF3 and M = W or Mo): Theoretical Prediction  |
ORGANOMETALLICS, 28, 1, 65-73 |
ORGANOMETALLICS, 28, 1, 65-73 |
ORGANOMETALLICS, 28, 1, 65-73 |
2009/01 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
Akihiro Sugiyama, Yu-Ya Ohnishi, Mayu Nakaoka, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki, Yoshiaki Nakao, Tamejiro Hiyama |
Akihiro Sugiyama, Yu-Ya Ohnishi, Mayu Nakaoka, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki, Yoshiaki Nakao, Tamejiro Hiyama |
Akihiro Sugiyama, Yu-Ya 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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
Yu-ya Ohnishi, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki |
Yu-ya Ohnishi, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki |
Yu-ya 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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
Hirofumi Sato, Daisuke Yokogama, Shigeyoshi Sakaki |
Hirofumi Sato, Daisuke Yokogama, Shigeyoshi Sakaki |
Hirofumi Sato, Daisuke Yokogama, 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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
T. Nakayama, H. Fukuda, T. Kamikawa, Y. Sakamoto, A. Sugita, M. Kawasaki, T. Amano, H. Sato, S. Sakaki, I. Morino, G. Inoue |
T. Nakayama, H. Fukuda, T. Kamikawa, Y. Sakamoto, A. Sugita, M. Kawasaki, T. Amano, H. Sato, S. Sakaki, I. Morino, G. Inoue |
T. Nakayama, H. Fukuda, T. Kamikawa, Y. Sakamoto, A. Sugita, M. Kawasaki, T. Amano, H. Sato, S. 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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
Yu-Ya Ohnishi, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki |
Yu-Ya Ohnishi, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki |
Yu-Ya Ohnishi, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki |
Theoretical study of oxidative additions of H-2 and MeCN to a nickel(0) complex: Significantly large correlation effects and characteristic features of the reaction |
Theoretical study of oxidative additions of H-2 and MeCN to a nickel(0) complex: Significantly large correlation effects and characteristic features of the reaction |
Theoretical study of oxidative additions of H-2 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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
Mausumi Ray, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki |
Mausumi Ray, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki |
Mausumi Ray, 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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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)(C-60) (M = Rh or Ir; X = H or Cl): Theoretical study |
Binding energies and bonding nature of MX(CO)(PH3)(2)(C-60) (M = Rh or Ir; X = H or Cl): Theoretical study |
Binding energies and bonding nature of MX(CO)(PH3)(2)(C-60) (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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
H. Sato, D. Yokogawa, S. Sakaki |
H. Sato, D. Yokogawa, S. Sakaki |
H. Sato, D. Yokogawa, S. 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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
T. Amano, H. Sato, S. Sakaki |
T. Amano, H. Sato, S. Sakaki |
T. Amano, H. Sato, S. 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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
Silapropargyl/silaallenyl and silylene acetylide complexes of [CpCO)(2)W](+). Theoretical study of their interesting bonding nature and formation reaction  |
Silapropargyl/silaallenyl and silylene acetylide complexes of [CpCO)(2)W](+). Theoretical study of their interesting bonding nature and formation reaction  |
Silapropargyl/silaallenyl and silylene acetylide complexes of [CpCO)(2)W](+). 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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
YY Ohnishi, Y Nakao, H Sato, S Sakaki |
YY Ohnishi, Y Nakao, H Sato, S Sakaki |
YY Ohnishi, Y Nakao, H Sato, S 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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
H Sato, S Sakaki |
H Sato, S Sakaki |
H Sato, S 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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
A Ikeda, D Yokogawa, H Sato, S Sakaki |
A Ikeda, D Yokogawa, H Sato, S Sakaki |
A Ikeda, D Yokogawa, H Sato, S 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 |
2006/06 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
N Yoshida, R Ishizuka, H Sato, F Hirata |
N Yoshida, R Ishizuka, H Sato, F Hirata |
N Yoshida, R Ishizuka, H Sato, F 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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
D Yokogawa, H Sato, S Sakaki |
D Yokogawa, H Sato, S Sakaki |
D Yokogawa, H Sato, S 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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
Y Kameno, A Ikeda, Y Nakao, H Sato, S Sakaki |
Y Kameno, A Ikeda, Y Nakao, H Sato, S Sakaki |
Y Kameno, A Ikeda, Y Nakao, H Sato, S Sakaki |
Theoretical study of M(PH3)(2) complexes of C-60, corannulene (C20H10), and sumanene (C2H12) (M = Pd or Pt). Unexpectedly large binding energy of M(PH3)(2)(C-60)  |
Theoretical study of M(PH3)(2) complexes of C-60, corannulene (C20H10), and sumanene (C2H12) (M = Pd or Pt). Unexpectedly large binding energy of M(PH3)(2)(C-60)  |
Theoretical study of M(PH3)(2) complexes of C-60, corannulene (C20H10), and sumanene (C2H12) (M = Pd or Pt). Unexpectedly large binding energy of M(PH3)(2)(C-60)  |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
S Nakajima, M Sumimoto, Y Nakao, H Sato, S Sakaki, K Osakada |
S Nakajima, M Sumimoto, Y Nakao, H Sato, S Sakaki, K Osakada |
S Nakajima, M Sumimoto, Y Nakao, H Sato, S Sakaki, K Osakada |
Theoretical study of silyl-bridged dinuclear palladium(I) and platinum(I) complexes, M-2 (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, M-2 (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, M-2 (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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
Y Kuramoto, N Sawai, Y Fujiwara, M Sumimoto, Y Nakao, H Sato, S Sakaki |
Y Kuramoto, N Sawai, Y Fujiwara, M Sumimoto, Y Nakao, H Sato, S Sakaki |
Y Kuramoto, N Sawai, Y Fujiwara, M Sumimoto, Y Nakao, H Sato, S 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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
T Imabayashi, Y Fujiwara, Y Nakao, H Sato, S Sakaki |
T Imabayashi, Y Fujiwara, Y Nakao, H Sato, S Sakaki |
T Imabayashi, Y Fujiwara, Y Nakao, H Sato, S Sakaki |
Theoretical study of CP2Zr-, (MeO)(2)Zr-, 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)(2)Zr-, 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)(2)Zr-, 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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
YY Ohnishi, T Matsunaga, Y Nakao, H Sato, S Sakaki |
YY Ohnishi, T Matsunaga, Y Nakao, H Sato, S Sakaki |
YY Ohnishi, T Matsunaga, Y Nakao, H Sato, S 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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
S Nakajima, D Yokogawa, Y Nakao, H Sato, S Sakaki |
S Nakajima, D Yokogawa, Y Nakao, H Sato, S Sakaki |
S Nakajima, D Yokogawa, Y Nakao, H Sato, S 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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
H Sato, Y Kobori, S Tero-Kubota, F Hirata |
H Sato, Y Kobori, S Tero-Kubota, F Hirata |
H Sato, Y Kobori, S Tero-Kubota, F 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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
Y Kobori, T Yago, K Akiyama, S Tero-Kubota, H Sato, F Hirata, Norris, JR |
Y Kobori, T Yago, K Akiyama, S Tero-Kubota, H Sato, F Hirata, Norris, JR |
Y Kobori, T Yago, K Akiyama, S Tero-Kubota, H Sato, F Hirata, 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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
H Sato, F Hirata, S Sakaki |
H Sato, F Hirata, S Sakaki |
H Sato, F Hirata, S 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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
H Sato, S Sakaki |
H Sato, S Sakaki |
H Sato, S 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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
H Tamura, H Yamazaki, H Sato, S Sakaki |
H Tamura, H Yamazaki, H Sato, S Sakaki |
H Tamura, H Yamazaki, H Sato, S 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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
T Yamazaki, H Sato, F Hirata |
T Yamazaki, H Sato, F Hirata |
T Yamazaki, H Sato, F 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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
H Sato, Y Kobori, S Tero-Kubota, F Hirata |
H Sato, Y Kobori, S Tero-Kubota, F Hirata |
H Sato, Y Kobori, S Tero-Kubota, F 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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
T Kimura, N Matubayasi, H Sato, F Hirata, M Nakahara |
T Kimura, N Matubayasi, H Sato, F Hirata, M Nakahara |
T Kimura, N Matubayasi, H Sato, F Hirata, M 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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
H Sato, F Hirata |
H Sato, F Hirata |
H Sato, F 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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
T Yamazaki, H Sato, F Hirata |
T Yamazaki, H Sato, F Hirata |
T Yamazaki, H Sato, F 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 |
|
英語 |
研究論文(学術雑誌) |
公開 |
H Sato, F Hirata |
H Sato, F Hirata |
H Sato, F 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 |
|
英語 |
研究論文(学術雑誌) |
公開 |
T Nakabayashi, H Sato, F Hirata, N Nishi |
T Nakabayashi, H Sato, F Hirata, N Nishi |
T Nakabayashi, H Sato, F Hirata, N 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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |
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 |
|
英語 |
研究論文(学術雑誌) |
公開 |
T Yamazaki, H Sato, F Hirata |
T Yamazaki, H Sato, F Hirata |
T Yamazaki, H Sato, F 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 |
|
英語 |
研究論文(学術雑誌) |
公開 |
Y Harano, H Sato, F Hirata |
Y Harano, H Sato, F Hirata |
Y Harano, H Sato, F 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 |
|
英語 |
研究論文(学術雑誌) |
公開 |
H Sato, N Matubayasi, M Nakahara, F Hirata |
H Sato, N Matubayasi, M Nakahara, F Hirata |
H Sato, N Matubayasi, M Nakahara, F 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 |
|
英語 |
研究論文(学術雑誌) |
公開 |
Y Harano, H Sato, F Hirata |
Y Harano, H Sato, F Hirata |
Y Harano, H Sato, F 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 |
|
英語 |
研究論文(学術雑誌) |
公開 |
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 |
|
英語 |
研究論文(学術雑誌) |
公開 |
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 |
|
英語 |
研究論文(学術雑誌) |
公開 |
H Sato, F Hirata |
H Sato, F Hirata |
H Sato, F 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 |
|
英語 |
研究論文(学術雑誌) |
公開 |
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 |
|
英語 |
研究論文(学術雑誌) |
公開 |
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 |
|
英語 |
研究論文(学術雑誌) |
公開 |
H Sato, F Hirata |
H Sato, F Hirata |
H Sato, F 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 |
|
英語 |
研究論文(学術雑誌) |
公開 |
H Sato, F Hirata |
H Sato, F Hirata |
H Sato, F 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 |
|
英語 |
研究論文(学術雑誌) |
公開 |
H Sato, F Hirata |
H Sato, F Hirata |
H Sato, F Hirata |
Theoretical study for autoionization of liquid water: Temperature dependence of the ionic product (pK(w)) |
Theoretical study for autoionization of liquid water: Temperature dependence of the ionic product (pK(w)) |
Theoretical study for autoionization of liquid water: Temperature dependence of the ionic product (pK(w)) |
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 |
|
英語 |
研究論文(学術雑誌) |
公開 |
H Sato, F Hirata, AB Myers |
H Sato, F Hirata, AB Myers |
H Sato, F Hirata, AB Myers |
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 |
|
英語 |
研究論文(学術雑誌) |
公開 |
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 |
|
英語 |
研究論文(学術雑誌) |
公開 |
S Maw, H Sato, S Ten-no, F Hirata |
S Maw, H Sato, S Ten-no, F Hirata |
S Maw, H Sato, S Ten-no, F 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 |
|
英語 |
研究論文(学術雑誌) |
公開 |
M Takezaki, N Hirota, M Terazima, H Sato, T Nakajima, S Kato |
M Takezaki, N Hirota, M Terazima, H Sato, T Nakajima, S Kato |
M Takezaki, N Hirota, M Terazima, H Sato, T Nakajima, S 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 |
|
英語 |
研究論文(学術雑誌) |
公開 |
H Sato, F Hirata, S Kato |
H Sato, F Hirata, S Kato |
H Sato, F Hirata, S 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 |
|
英語 |
研究論文(学術雑誌) |
公開 |
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 |
有 |
英語 |
研究論文(学術雑誌) |
公開 |