西本 佳央

最終更新日時: 2019/06/17 12:25:27

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氏名(漢字/フリガナ/アルファベット表記)
西本 佳央/ニシモト ヨシオ/Nishimoto, Yoshio
所属部署・職名(部局/所属/講座等/職名)
福井謙一記念研究センター/ /特定助教
取得学位
学位名(日本語) 学位名(英語) 大学(日本語) 大学(英語) 取得区分
修士(理学) Master of Science 名古屋大学 Nagoya University
博士(理学) Doctor of Science 名古屋大学 Nagoya University
ORCID ID
https://orcid.org/0000-0001-5581-4712
researchmap URL
https://researchmap.jp/7000018779
研究テーマ
(日本語)
大規模量子化学計算手法や解析的エネルギー微分の開発
(英語)
Development of Large-Scale Quantum Chemical Methods and Analytic Energy Derivatives
研究概要
(日本語)
密度汎関数強束縛法や、フラグメント分子軌道法を用いて巨大系の量子化学計算を可能にする手法を主に開発している。また、エネルギーの解析的微分を開発することで、構造最適化や振動数などの物性値を計算できるようにしている。
(英語)
I'm trying to develop quantum chemical methods which are applicable to large systems using density-functional tight-binding and/or fragment molecular orbital methods. In addition, by developing analytic derivatives of the energy, I'm making it possible to perform geometry optimizations and calculate properties such as vibrational frequencies.
研究分野(キーワード)
キーワード(日本語) キーワード(英語)
量子化学計算 Quantum Chemical Calculations
論文
著者 著者(日本語) 著者(英語) タイトル タイトル(日本語) タイトル(英語) 書誌情報等 書誌情報等(日本語) 書誌情報等(英語) 出版年月 査読の有無 記述言語 掲載種別 公開
Yoshio Nishimoto, Dmitri G. Fedorov Yoshio Nishimoto, Dmitri G. Fedorov Yoshio Nishimoto, Dmitri G. Fedorov Adaptive frozen orbital treatment for the fragment molecular orbital method combined with density-functional tight-binding Adaptive frozen orbital treatment for the fragment molecular orbital method combined with density-functional tight-binding Adaptive frozen orbital treatment for the fragment molecular orbital method combined with density-functional tight-binding The Journal of Chemical Physics, 148, 6, 064115 The Journal of Chemical Physics, 148, 6, 064115 The Journal of Chemical Physics, 148, 6, 064115 2018/02 公開
Hirotaka Kitoh-Nishioka, Kai Welke, Yoshio Nishimoto, Dmitri G. Fedorov, Stephan Irle Hirotaka Kitoh-Nishioka, Kai Welke, Yoshio Nishimoto, Dmitri G. Fedorov, Stephan Irle Hirotaka Kitoh-Nishioka, Kai Welke, Yoshio Nishimoto, Dmitri G. Fedorov, Stephan Irle Multiscale Simulations on Charge Transport in Covalent Organic Frameworks Including Dynamics of Transfer Integrals from the FMO-DFTB/LCMO Approach Multiscale Simulations on Charge Transport in Covalent Organic Frameworks Including Dynamics of Transfer Integrals from the FMO-DFTB/LCMO Approach Multiscale Simulations on Charge Transport in Covalent Organic Frameworks Including Dynamics of Transfer Integrals from the FMO-DFTB/LCMO Approach The Journal of Physical Chemistry C, 121, 33, 17712 The Journal of Physical Chemistry C, 121, 33, 17712 The Journal of Physical Chemistry C, 121, 33, 17712 2017/08 公開
Yoshio Nishimoto, Hiroki Kondo, Kazuya Yamaguchi, Daisuke Yokogawa, Junichiro Yamaguchi, Kenichiro Itami, Stephan Irle Yoshio Nishimoto, Hiroki Kondo, Kazuya Yamaguchi, Daisuke Yokogawa, Junichiro Yamaguchi, Kenichiro Itami, Stephan Irle Yoshio Nishimoto, Hiroki Kondo, Kazuya Yamaguchi, Daisuke Yokogawa, Junichiro Yamaguchi, Kenichiro Itami, Stephan Irle Theoretical Elucidation of Potential Enantioselectivity in a Pd-Catalyzed Aromatic C–H Coupling Reaction Theoretical Elucidation of Potential Enantioselectivity in a Pd-Catalyzed Aromatic C–H Coupling Reaction Theoretical Elucidation of Potential Enantioselectivity in a Pd-Catalyzed Aromatic C–H Coupling Reaction The Journal of Organic Chemistry, 82, 9, 4900 The Journal of Organic Chemistry, 82, 9, 4900 The Journal of Organic Chemistry, 82, 9, 4900 2017/05 公開
Yoshio Nishimoto Yoshio Nishimoto Yoshio Nishimoto Analytic hyperpolarizability and polarizability derivative with fractional occupation numbers for large extended systems Analytic hyperpolarizability and polarizability derivative with fractional occupation numbers for large extended systems Analytic hyperpolarizability and polarizability derivative with fractional occupation numbers for large extended systems The Journal of Chemical Physics, 146, 8, 084101 The Journal of Chemical Physics, 146, 8, 084101 The Journal of Chemical Physics, 146, 8, 084101 2017/02 公開
Yoshio Nishimoto, Stephan Irle Yoshio Nishimoto, Stephan Irle Yoshio Nishimoto, Stephan Irle Quantum chemical prediction of vibrational spectra of large molecular systems with radical or metallic electronic structure Quantum chemical prediction of vibrational spectra of large molecular systems with radical or metallic electronic structure Quantum chemical prediction of vibrational spectra of large molecular systems with radical or metallic electronic structure Chemical Physics Letters, 667, 317 Chemical Physics Letters, 667, 317 Chemical Physics Letters, 667, 317 2017/01 公開
Yoshio Nishimoto, Dmitri G. Fedorov Yoshio Nishimoto, Dmitri G. Fedorov Yoshio Nishimoto, Dmitri G. Fedorov Three-body expansion of the fragment molecular orbital method combined with density-functional tight-binding Three-body expansion of the fragment molecular orbital method combined with density-functional tight-binding Three-body expansion of the fragment molecular orbital method combined with density-functional tight-binding Journal of Computational Chemistry, 38, 7, 406 Journal of Computational Chemistry, 38, 7, 406 Journal of Computational Chemistry, 38, 7, 406 2017/01 公開
Hiroya Nakata, Yoshio Nishimoto, Dmitri G. Fedorov Hiroya Nakata, Yoshio Nishimoto, Dmitri G. Fedorov Hiroya Nakata, Yoshio Nishimoto, Dmitri G. Fedorov Analytic second derivative of the energy for density-functional tight-binding combined with the fragment molecular orbital method Analytic second derivative of the energy for density-functional tight-binding combined with the fragment molecular orbital method Analytic second derivative of the energy for density-functional tight-binding combined with the fragment molecular orbital method The Journal of Chemical Physics, 145, 4, 044113 The Journal of Chemical Physics, 145, 4, 044113 The Journal of Chemical Physics, 145, 4, 044113 2016/07 公開
Yoshio Nishimoto Yoshio Nishimoto Yoshio Nishimoto DFTB/PCM Applied to Ground and Excited State Potential Energy Surfaces DFTB/PCM Applied to Ground and Excited State Potential Energy Surfaces DFTB/PCM Applied to Ground and Excited State Potential Energy Surfaces The Journal of Physical Chemistry A, 120, 5, 771 The Journal of Physical Chemistry A, 120, 5, 771 The Journal of Physical Chemistry A, 120, 5, 771 2016/02 公開
Yoshio Nishimoto, Dmitri G. Fedorov Yoshio Nishimoto, Dmitri G. Fedorov Yoshio Nishimoto, Dmitri G. Fedorov The fragment molecular orbital method combined with density-functional tight-binding and the polarizable continuum model The fragment molecular orbital method combined with density-functional tight-binding and the polarizable continuum model The fragment molecular orbital method combined with density-functional tight-binding and the polarizable continuum model Phys. Chem. Chem. Phys., 18, 32, 22047 Phys. Chem. Chem. Phys., 18, 32, 22047 Phys. Chem. Chem. Phys., 18, 32, 22047 2016 公開
Time-dependent density-functional tight-binding method with the third-order expansion of electron density Time-dependent density-functional tight-binding method with the third-order expansion of electron density Time-dependent density-functional tight-binding method with the third-order expansion of electron density The Journal of Chemical Physics, 143, 9, 094108 The Journal of Chemical Physics, 143, 9, 094108 The Journal of Chemical Physics, 143, 9, 094108 2015/09 公開
Yoshio Nishimoto, Dmitri G. Fedorov, Stephan Irle Yoshio Nishimoto, Dmitri G. Fedorov, Stephan Irle Yoshio Nishimoto, Dmitri G. Fedorov, Stephan Irle Third-order density-functional tight-binding combined with the fragment molecular orbital method Third-order density-functional tight-binding combined with the fragment molecular orbital method Third-order density-functional tight-binding combined with the fragment molecular orbital method Chemical Physics Letters, 636, 90 Chemical Physics Letters, 636, 90 Chemical Physics Letters, 636, 90 2015/09 公開
Yoshio Nishimoto, Hiroya Nakata, Dmitri G. Fedorov, Stephan Irle Yoshio Nishimoto, Hiroya Nakata, Dmitri G. Fedorov, Stephan Irle Yoshio Nishimoto, Hiroya Nakata, Dmitri G. Fedorov, Stephan Irle Large-Scale Quantum-Mechanical Molecular Dynamics Simulations Using Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital Method Large-Scale Quantum-Mechanical Molecular Dynamics Simulations Using Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital Method Large-Scale Quantum-Mechanical Molecular Dynamics Simulations Using Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital Method The Journal of Physical Chemistry Letters, 6, 24, 5034 The Journal of Physical Chemistry Letters, 6, 24, 5034 The Journal of Physical Chemistry Letters, 6, 24, 5034 2015 公開
Yoshio Nishimoto, Dmitri G. Fedorov, Stephan Irle Yoshio Nishimoto, Dmitri G. Fedorov, Stephan Irle Yoshio Nishimoto, Dmitri G. Fedorov, Stephan Irle Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital Method Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital Method Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital Method Journal of Chemical Theory and Computation, 10, 11, 4801 Journal of Chemical Theory and Computation, 10, 11, 4801 Journal of Chemical Theory and Computation, 10, 11, 4801 2014/11 公開
Yoshio Nishimoto, Hirofumi Yoshikawa, Kunio Awaga, Marcus Lundberg, Stephan Irle Yoshio Nishimoto, Hirofumi Yoshikawa, Kunio Awaga, Marcus Lundberg, Stephan Irle Yoshio Nishimoto, Hirofumi Yoshikawa, Kunio Awaga, Marcus Lundberg, Stephan Irle Back Cover: Theoretical investigation of molecular and electronic structure changes of the molecular magnet Mn12cluster upon super-reduction (Phys. Status Solidi RRL 6/2014) Back Cover: Theoretical investigation of molecular and electronic structure changes of the molecular magnet Mn12cluster upon super-reduction (Phys. Status Solidi RRL 6/2014) Back Cover: Theoretical investigation of molecular and electronic structure changes of the molecular magnet Mn12cluster upon super-reduction (Phys. Status Solidi RRL 6/2014) physica status solidi (RRL) - Rapid Research Letters, 8, 6, n/a physica status solidi (RRL) - Rapid Research Letters, 8, 6, n/a physica status solidi (RRL) - Rapid Research Letters, 8, 6, n/a 2014/06 公開
Yoshio Nishimoto, Daisuke Yokogawa, Hirofumi Yoshikawa, Kunio Awaga, Stephan Irle Yoshio Nishimoto, Daisuke Yokogawa, Hirofumi Yoshikawa, Kunio Awaga, Stephan Irle Yoshio Nishimoto, Daisuke Yokogawa, Hirofumi Yoshikawa, Kunio Awaga, Stephan Irle Super-Reduced Polyoxometalates: Excellent Molecular Cluster Battery Components and Semipermeable Molecular Capacitors Super-Reduced Polyoxometalates: Excellent Molecular Cluster Battery Components and Semipermeable Molecular Capacitors Super-Reduced Polyoxometalates: Excellent Molecular Cluster Battery Components and Semipermeable Molecular Capacitors Journal of the American Chemical Society, 136, 25, 9042 Journal of the American Chemical Society, 136, 25, 9042 Journal of the American Chemical Society, 136, 25, 9042 2014/06 公開
Yoshio Nishimoto, Hirofumi Yoshikawa, Kunio Awaga, Marcus Lundberg, Stephan Irle Yoshio Nishimoto, Hirofumi Yoshikawa, Kunio Awaga, Marcus Lundberg, Stephan Irle Yoshio Nishimoto, Hirofumi Yoshikawa, Kunio Awaga, Marcus Lundberg, Stephan Irle Theoretical investigation of molecular and electronic structure changes of the molecular magnet Mn12cluster upon super-reduction Theoretical investigation of molecular and electronic structure changes of the molecular magnet Mn12cluster upon super-reduction Theoretical investigation of molecular and electronic structure changes of the molecular magnet Mn12cluster upon super-reduction physica status solidi (RRL) - Rapid Research Letters, 8, 6, 517 physica status solidi (RRL) - Rapid Research Letters, 8, 6, 517 physica status solidi (RRL) - Rapid Research Letters, 8, 6, 517 2014/04 公開
Hong En Lim, Yasumitsu Miyata, Ryo Kitaura, Yoshifumi Nishimura, Yoshio Nishimoto, Stephan Irle, Jamie H. Warner, Hiromichi Kataura, Hisanori Shinohara Hong En Lim, Yasumitsu Miyata, Ryo Kitaura, Yoshifumi Nishimura, Yoshio Nishimoto, Stephan Irle, Jamie H. Warner, Hiromichi Kataura, Hisanori Shinohara Hong En Lim, Yasumitsu Miyata, Ryo Kitaura, Yoshifumi Nishimura, Yoshio Nishimoto, Stephan Irle, Jamie H. Warner, Hiromichi Kataura, Hisanori Shinohara Growth of carbon nanotubes via twisted graphene nanoribbons Growth of carbon nanotubes via twisted graphene nanoribbons Growth of carbon nanotubes via twisted graphene nanoribbons Nature Communications, 4 Nature Communications, 4 Nature Communications, 4 2013/10 公開
Heng Wang, Shun Hamanaka, Yoshio Nishimoto, Stephan Irle, Toshihiko Yokoyama, Hirofumi Yoshikawa, Kunio Awaga Heng Wang, Shun Hamanaka, Yoshio Nishimoto, Stephan Irle, Toshihiko Yokoyama, Hirofumi Yoshikawa, Kunio Awaga Heng Wang, Shun Hamanaka, Yoshio Nishimoto, Stephan Irle, Toshihiko Yokoyama, Hirofumi Yoshikawa, Kunio Awaga In Operando X-ray Absorption Fine Structure Studies of Polyoxometalate Molecular Cluster Batteries: Polyoxometalates as Electron Sponges In Operando X-ray Absorption Fine Structure Studies of Polyoxometalate Molecular Cluster Batteries: Polyoxometalates as Electron Sponges In Operando X-ray Absorption Fine Structure Studies of Polyoxometalate Molecular Cluster Batteries: Polyoxometalates as Electron Sponges Journal of the American Chemical Society, 134, 10, 4918 Journal of the American Chemical Society, 134, 10, 4918 Journal of the American Chemical Society, 134, 10, 4918 2012/03 公開
Yoshio Nishimoto, Zhi Wang, Keiji Morokuma, Stephan Irle Yoshio Nishimoto, Zhi Wang, Keiji Morokuma, Stephan Irle Yoshio Nishimoto, Zhi Wang, Keiji Morokuma, Stephan Irle Molecular and electronic structures of endohedral fullerenes, Sc2C2@C3v-C82 and Sc2@C3v-C82: Benchmark for SCC-DFTB and proposal of new inner cluster structures Molecular and electronic structures of endohedral fullerenes, Sc2C2@C3v-C82 and Sc2@C3v-C82: Benchmark for SCC-DFTB and proposal of new inner cluster structures Molecular and electronic structures of endohedral fullerenes, Sc2C2@C3v-C82 and Sc2@C3v-C82: Benchmark for SCC-DFTB and proposal of new inner cluster structures physica status solidi (b), 249, 2, 324 physica status solidi (b), 249, 2, 324 physica status solidi (b), 249, 2, 324 2012/01 公開
Stephan Irle, Alister J. Page, Biswajit Saha, Ying Wang, K. R. S. Chandrakumar, Yoshio Nishimoto, Hu-Jun Qian, Keiji Morokuma Stephan Irle, Alister J. Page, Biswajit Saha, Ying Wang, K. R. S. Chandrakumar, Yoshio Nishimoto, Hu-Jun Qian, Keiji Morokuma Stephan Irle, Alister J. Page, Biswajit Saha, Ying Wang, K. R. S. Chandrakumar, Yoshio Nishimoto, Hu-Jun Qian, Keiji Morokuma Atomistic Mechanism of Carbon Nanostructure Self-Assembly as Predicted by Nonequilibrium QM/MD Simulations Atomistic Mechanism of Carbon Nanostructure Self-Assembly as Predicted by Nonequilibrium QM/MD Simulations Atomistic Mechanism of Carbon Nanostructure Self-Assembly as Predicted by Nonequilibrium QM/MD Simulations Practical Aspects of Computational Chemistry II, 103 Practical Aspects of Computational Chemistry II, 103 Practical Aspects of Computational Chemistry II, 103 2012 公開
Ying Wang, Alister J. Page, Yoshio Nishimoto, Hu-Jun Qian, Keiji Morokuma, Stephan Irle Ying Wang, Alister J. Page, Yoshio Nishimoto, Hu-Jun Qian, Keiji Morokuma, Stephan Irle Ying Wang, Alister J. Page, Yoshio Nishimoto, Hu-Jun Qian, Keiji Morokuma, Stephan Irle Template Effect in the Competition between Haeckelite and Graphene Growth on Ni(111): Quantum Chemical Molecular Dynamics Simulations Template Effect in the Competition between Haeckelite and Graphene Growth on Ni(111): Quantum Chemical Molecular Dynamics Simulations Template Effect in the Competition between Haeckelite and Graphene Growth on Ni(111): Quantum Chemical Molecular Dynamics Simulations Journal of the American Chemical Society, 133, 46, 18837 Journal of the American Chemical Society, 133, 46, 18837 Journal of the American Chemical Society, 133, 46, 18837 2011/11 公開
Marcus Lundberg, Yoshio Nishimoto, Stephan Irle Marcus Lundberg, Yoshio Nishimoto, Stephan Irle Marcus Lundberg, Yoshio Nishimoto, Stephan Irle Delocalization errors in a hubbard-like model: Consequences for density-functional tight-binding calculations of molecular systems Delocalization errors in a hubbard-like model: Consequences for density-functional tight-binding calculations of molecular systems Delocalization errors in a hubbard-like model: Consequences for density-functional tight-binding calculations of molecular systems International Journal of Quantum Chemistry, 112, 6, 1701 International Journal of Quantum Chemistry, 112, 6, 1701 International Journal of Quantum Chemistry, 112, 6, 1701 2011/07 公開

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タイトル言語:
外部資金:競争的資金・科学研究費補助金
種別 代表/分担 テーマ(日本語) テーマ(英語) 期間
特別研究員奨励費 代表 分子動力学シミュレーションを基にした反応経路と金属酵素化学への応用 2012/04/01〜2015/03/31
研究活動スタート支援 代表 フラグメント分子軌道法を密度汎関数強束縛法を用いた理論開発とその応用 Method Development with the Fragment Molecular Orbital and Density-Functional Tight-Binding Methods and Its Applications 2015/08/28〜2016/03/31
基盤研究(C) 分担 溶液内化学反応やアモルファス材料のダイナミクスへ向けた大規模量子化学計算法の開発 2016/04/01〜2019/03/31
若手研究(B) 代表 解析的高次微分計算法の開発と大規模系への応用 Development of Analytic Higher-Order Derivatives and Applications to Large Systems 2017/04/01〜2020/03/31
若手研究(B) 代表 解析的高次微分計算法の開発と大規模系への応用 (平成30年度分) 2018/04/01〜2019/03/31