Education
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2008.04-2013.03
Nagoya University Graduate School of Science Department of Chemistry
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2004.04-2008.03
Nagoya University School of Science Department of Chemistry
Details of a Researcher
Updated on 2022/05/22
Nagoya University Graduate School of Science Department of Chemistry
Nagoya University School of Science Department of Chemistry
名古屋大学 博士(理学)
Tokyo University of Science Faculty of Science, Division 1, Applied Chemistry
Waseda University Waseda Research Institute for Science and Engineering Junior Researcher (Assistant Professor)
Waseda University Research Institute for Science and Engineering Junior Researcher
Institute for Molecular Science Department of Theoretical and Computational Molecular Science Project Researcher
National Chiao Tung University Department of Applied Chemistry Postdoctoral Fellow
Japan Society of Theoretical Chemistry
THE CHEMICAL SOCIETY OF JAPAN
Fundamental physical chemistry
Theoretical Chemistry
Quantum Chemistry
Computational Chemistry
Hiromi Nakai, Toshiaki Takemura, Junichi Ono, Yoshifumi Nishimura
The Journal of Physical Chemistry B 125 ( 39 ) 10947 - 10963 2021.10 [Refereed]
Yoshifumi Nishimura, Hiromi Nakai
Chemistry Letters 50 ( 8 ) 1546 - 1550 2021.08 [Refereed]
Is Oxygen Diffusion Faster in Bulk CeO2 or on a (111)-CeO2 Surface? A Theoretical Study
Aditya Wibawa Sakti, Chien-Pin Chou, Yoshifumi Nishimura, Hiromi Nakai
Chemistry Letters 50 ( 4 ) 568 - 571 2021.04 [Refereed]
Aulia Sukma Hutama, Chien-pin Chou, Yoshifumi Nishimura, Henryk A. Witek, Stephan Irle
The Journal of Physical Chemistry A 125 ( 10 ) 2184 - 2196 2021.03 [Refereed]
Hydroxide Ion Carrier for Proton Pumps in Bacteriorhodopsin: Primary Proton Transfer
Junichi Ono, Minori Imai, Yoshifumi Nishimura, Hiromi Nakai
JOURNAL OF PHYSICAL CHEMISTRY B 124 ( 39 ) 8524 - 8539 2020.10 [Refereed]
Yoshifumi Nishimura, Hiromi Nakai
Journal of Computational Chemistry 41 ( 19 ) 1759 - 1772 2020.07 [Refereed] [International journal]
Spin-flip approach within time-dependent density functional tight-binding method: Theory and applications
Mayu Inamori, Takeshi Yoshikawa, Yasuhiro Ikabata, Yoshifumi Nishimura, Hiromi Nakai
Journal of Computational Chemistry 41 ( 16 ) 1538 - 1548 2020.03 [Refereed]
Large-Scale Molecular Dynamics Simulation for Ground and Excited States Based on Divide-and-Conquer Long-Range Corrected Density-Functional Tight-Binding Method
Nana Komoto, Takeshi Yoshikawa, Yoshifumi Nishimura, Hiromi Nakai
Journal of Chemical Theory and Computation 16 ( 4 ) 2369 - 2378 2020.03 [Refereed] [International journal]
Confined water-mediated high proton conduction in hydrophobic channel of a synthetic nanotube
Ken-ichi Otake, Kazuya Otsubo, Tokutaro Komatsu, Shun Dekura, Jared M. Taylor, Ryuichi Ikeda, Kunihisa Sugimoto, Akihiko Fujiwara, Chien-Pin Chou, Aditya Wibawa Sakti, Yoshifumi Nishimura, Hiromi Nakai, Hiroshi Kitagawa
Nature Communications 11 ( 1 ) 843 2020.02 [Refereed]
Recent advances in quantum‐mechanical molecular dynamics simulations of proton transfer mechanism in various water‐based environments
Aditya W. Sakti, Yoshifumi Nishimura, Hiromi Nakai
WIREs Computational Molecular Science 10 ( 1 ) e1419 2020.01 [Refereed]
Cover Image, Volume 10, Issue 1
Aditya W. Sakti, Yoshifumi Nishimura, Hiromi Nakai
WIREs Computational Molecular Science 10 ( 1 ) 2020.01 [Refereed]
GPU‐Accelerated Large‐Scale Excited‐State Simulation Based on Divide‐and‐Conquer Time‐Dependent Density‐Functional Tight‐Binding
Takeshi Yoshikawa, Nana Komoto, Yoshifumi Nishimura, Hiromi Nakai
Journal of Computational Chemistry 40 ( 31 ) 2778 - 2786 2019.12 [Refereed]
Sodium‐ and Potassium‐Hydrate Melts Containing Asymmetric Imide Anions for High‐Voltage Aqueous Batteries
Qifeng Zheng, Shota Miura, Kasumi Miyazaki, Seongjae Ko, Eriko Watanabe, Masaki Okoshi, Chien‐Pin Chou, Yoshifumi Nishimura, Hiromi Nakai, Takeshi Kamiya, Tsunetoshi Honda, Jun Akikusa, Yuki Yamada, Atsuo Yamada
Angewandte Chemie 131 ( 40 ) 14340 - 14345 2019.10 [Refereed]
分割統治型密度汎関数強束縛分子動力学(DC-DFTB-MD)法による表面反応シミュレーション:Pt(111)表面上のプロトン拡散
中井 浩巳, 西村 好史, Aditya Wibawa Sakti, Tanabat Mudchimo, 周 建斌
表面と真空 62 ( 8 ) 486 - 491 2019.08 [Refereed]
Sodium‐ and potassium‐hydrate melts containing asymmetric imide anions for high‐voltage aqueous batteries
Qifeng Zheng, Shota Miura, Kasumi Miyazaki, Seongjae Ko, Eriko Watanabe, Masaki Okoshi, Chien-Pin Chou, Yoshifumi Nishimura, Hiromi Nakai, Takeshi Kamiya, Tsunetoshi Honda, Jun Akikusa, Yuki Yamada, Atsuo Yamada
Angewandte Chemie International Edition 58 ( 40 ) 14202 - 14207 2019.07 [Refereed]
D cdftbmd : Divide‐and‐Conquer Density Functional Tight‐Binding Program for Huge‐System Quantum Mechanical Molecular Dynamics Simulations
Yoshifumi Nishimura, Hiromi Nakai
Journal of Computational Chemistry 40 ( 15 ) 1538 - 1549 2019.06 [Refereed]
Development of Large-Scale Excited-State Calculations Based on the Divide-and-Conquer Time-Dependent Density Functional Tight-Binding Method
Nana Komoto, Takeshi Yoshikawa, Junichi Ono, Yoshifumi Nishimura, Hiromi Nakai
Journal of Chemical Theory and Computation 15 ( 3 ) 1719 - 1727 2019.03 [Refereed]
Development of Divide-and-Conquer Density-Functional Tight-Binding Method for Theoretical Research on Li-Ion Battery
Chien-Pin Chou, Aditya Wibawa Sakti, Yoshifumi Nishimura, Hiromi Nakai
The Chemical Record 19 ( 4 ) 746 - 757 2018.11 [Refereed]
Density-Functional Tight-Binding Molecular Dynamics Simulations of Excess Proton Diffusion in Ice Ih, Ice Ic, Ice III, and Melted Ice VI Phases
Aditya Wibawa Sakti, Yoshifumi Nishimura, Chien-Pin Chou, Hiromi Nakai
The Journal of Physical Chemistry A 122 ( 1 ) 33 - 40 2018.01 [Refereed]
Rigorous pKa Estimation of Amine Species Using Density-Functional Tight-Binding-Based Metadynamics Simulations
Aditya Wibawa Sakti, Yoshifumi Nishimura, Hiromi Nakai
Journal of Chemical Theory and Computation 14 ( 1 ) 351 - 356 2018.01 [Refereed]
Yoshifumi Nishimura, Takeshi Yoshikawa, Hiromi Nakai
Journal of Computer Chemistry, Japan 17 ( 5 ) A21 - A27 2018 [Refereed]
Development of density-functional tight-binding repulsive potentials for bulk zirconia using particle swarm optimization algorithm
Aulia S. Hutama, Yoshifumi Nishimura, Chien-Pin Chou, Stephan Irle
AIP Conference Proceedings 1906 ( 1 ) 030015 2017.11 [Refereed]
Errata: Divide-and-Conquer Density-Functional Tight-Binding Molecular Dynamics Study on the Formation of Carbamate Ions during CO2 Chemical Absorption in Aqueous Amine Solution
Aditya Wibawa Sakti, Yoshifumi Nishimura, Hiroshi Sato, Hiromi Nakai
Bulletin of the Chemical Society of Japan 91 ( 2 ) 318 - 318 2017.11 [Refereed]
Divide-and-Conquer Density-Functional Tight-Binding Molecular Dynamics Study on the Formation of Carbamate Ions during CO2 Chemical Absorption in Aqueous Amine Solution
Aditya Wibawa Sakti, Yoshifumi Nishimura, Hiroshi Sato, Hiromi Nakai
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN 90 ( 11 ) 1230 - 1235 2017.11 [Refereed]
Quantum Chemical Estimation of Acetone Physisorption on Graphene Using Combined Basis Set and Size Extrapolation Schemes
Yoshifumi Nishimura, Takao Tsuneda, Takeshi Sato, Michio Katouda, Stephan Irle
JOURNAL OF PHYSICAL CHEMISTRY C 121 ( 16 ) 8999 - 9010 2017.04 [Refereed]
Divide-and-Conquer-Type Density-Functional Tight-Binding Simulations of Hydroxide Ion Diffusion in Bulk Water
Aditya Wibawa Sakti, Yoshifumi Nishimura, Hiromi Nakai
JOURNAL OF PHYSICAL CHEMISTRY B 121 ( 6 ) 1362 - 1371 2017.02 [Refereed]
Parallel implementation of efficient charge-charge interaction evaluation scheme in periodic divide-and-conquer density-functional tight-binding calculations
Yoshifumi Nishimura, Hiromi Nakai
JOURNAL OF COMPUTATIONAL CHEMISTRY 39 ( 2 ) 105 - 116 2017.01 [Refereed]
Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide-and-conquer, density-functional tight-binding, and massively parallel computation
Hiroaki Nishizawa, Yoshifumi Nishimura, Masato Kobayashi, Stephan Irle, Hiromi Nakai
JOURNAL OF COMPUTATIONAL CHEMISTRY 37 ( 21 ) 1983 - 1992 2016.08 [Refereed]
Infrared absorption spectrum of the simplest deuterated Criegee intermediate CD2OO
Yu-Hsuan Huang, Yoshifumi Nishimura, Henryk A. Witek, Yuan-Pern Lee
JOURNAL OF CHEMICAL PHYSICS 145 ( 4 ) 044305 2016.07 [Refereed]
Contrasting mechanisms for CO2 absorption and regeneration processes in aqueous amine solutions: Insights from density-functional tight-binding molecular dynamics simulations
Hiromi Nakai, Yoshifumi Nishimura, Takeaki Kaiho, Takahito Kubota, Hiroshi Sato
CHEMICAL PHYSICS LETTERS 647 127 - 131 2016.03 [Refereed]
Divide-and-Conquer-Type Density-Functional Tight-Binding Molecular Dynamics Simulations of Proton Diffusion in a Bulk Water System
Hiromi Nakai, Aditya Wibawa Sakti, Yoshifumi Nishimura
JOURNAL OF PHYSICAL CHEMISTRY B 120 ( 1 ) 217 - 221 2016.01 [Refereed]
Automatized Parameterization of DFTB Using Particle Swarm Optimization
Chien-Pin Chou, Yoshifumi Nishimura, Chin-Chai Fan, Grzegorz Mazur, Stephan Irle, Henryk A. Witek
JOURNAL OF CHEMICAL THEORY AND COMPUTATION 12 ( 1 ) 53 - 64 2016.01 [Refereed]
Automatized Parameterization of the Density-functional Tight-binding Method. II. Two-center Integrals
Henryk A. Witek, Chien-Pin Chou, Grzegorz Mazur, Yoshifumi Nishimura, Stephan Irle, Balint Aradi, Thomas Frauenheim, Keiji Morokuma
JOURNAL OF THE CHINESE CHEMICAL SOCIETY 63 ( 1 ) 57 - 68 2016.01 [Refereed]
Infrared identification of the Criegee intermediates syn- and anti-CH3CHOO, and their distinct conformation-dependent reactivity
Hui-Yu Lin, Yu-Hsuan Huang, Xiaohong Wang, Joel M. Bowman, Yoshifumi Nishimura, Henryk A. Witek, Yuan-Pern Lee
NATURE COMMUNICATIONS 6 7012 2015.05 [Refereed]
Mechanism of Back Electron Transfer in an Intermolecular Photoinduced Electron Transfer Reaction: Solvent as a Charge Mediator
Sudhakar Narra, Yoshifumi Nishimura, Henryk A. Witek, Shinsuke Shigeto
CHEMPHYSCHEM 15 ( 14 ) 2945 - 2950 2014.10 [Refereed]
Critical interpretation of CH- and OH- stretching regions for infrared spectra of methanol clusters (CH3OH)(n) (n=2-5) using self-consistent-charge density functional tight-binding molecular dynamics simulations
Yoshifumi Nishimura, Yuan-Pern Lee, Stephan Irle, Henryk A. Witek
JOURNAL OF CHEMICAL PHYSICS 141 ( 9 ) 094303 2014.09 [Refereed]
Theoretical study of cellobiose hydrolysis to glucose in ionic liquids
Yoshifumi Nishimura, Daisuke Yokogawa, Stephan Irle
CHEMICAL PHYSICS LETTERS 603 7 - 12 2014.05 [Refereed]
Growth of carbon nanotubes via twisted graphene nanoribbons
Hong En Lim, Yasumitsu Miyata, Ryo Kitaura, Yoshifumi Nishimura, Yoshio Nishimoto, Stephan Irle, Jamie H. Warner, Hiromichi Kataura, Hisanori Shinohara
NATURE COMMUNICATIONS 4 2548 2013.10 [Refereed]
Stochastic search of molecular cluster interaction energy surfaces with coupled cluster quality prediction. The phenylacetylene dimer
Matthew A. Addicoat, Yoshifumi Nishimura, Takeshi Sato, Takao Tsuneda, Stephan Irle
Journal of Chemical Theory and Computation 9 ( 8 ) 3848 - 3854 2013.08 [Refereed]
Dimerization-Initiated Preferential Formation of Coronene-Based Graphene Nanoribbons in Carbon Nanotubes
Miho Fujihara, Yasumitsu Miyata, Ryo Kitaura, Yoshifumi Nishimura, Cristopher Camacho, Stephan Irle, Yoko Iizumi, Toshiya Okazaki, Hisanori Shinohara
JOURNAL OF PHYSICAL CHEMISTRY C 116 ( 28 ) 15141 - 15145 2012.07 [Refereed]
Relative Isomer Abundance of Fullerenes and Carbon Nanotubes Correlates with Kinetic Stability (vol 107, 175506, 2011)
A. S. Fedorov, D. A. Fedorov, A. A. Kuzubov, P. V. Avramov, Y. Nishimura, S. Irle, Henryk A. Witek
PHYSICAL REVIEW LETTERS 108 ( 24 ) 249902 2012.06 [Refereed]
Relative Isomer Abundance of Fullerenes and Carbon Nanotubes Correlates with Kinetic Stability
A. S. Fedorov, D. A. Fedorov, A. A. Kuzubov, P. V. Avramov, Y. Nishimura, S. Irle, Henryk A. Witek
PHYSICAL REVIEW LETTERS 107 ( 17 ) 175506 2011.10 [Refereed]
Dramatic Reduction of IR Vibrational Cross Sections of Molecules Encapsulated in Carbon Nanotubes
Dmitry V. Kazachkin, Yoshifumi Nishimura, Henryk A. Witek, Stephan Irle, Eric Borguet
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 133 ( 21 ) 8191 - 8198 2011.06 [Refereed]
Temperature and pressure dependence of molecular adsorption on single wall carbon nanotubes and the existence of an "adsorption/desorption pressure gap"
Dmitry V. Kazachkin, Yoshifumi Nishimura, Stephan Irle, Xue Feng, Radisav Vidic, Eric Borguet
CARBON 48 ( 7 ) 1867 - 1875 2010.06 [Refereed]
Interaction of acetone with single wall carbon nanotubes at cryogenic temperatures: A combined temperature programmed desorption and theoretical study
Dmitry Kazachkin, Yoshifumi Nishimura, Stephan Irle, Keiji Morokuma, Radisav D. Vidic, Eric Borguet
LANGMUIR 24 ( 15 ) 7848 - 7856 2008.08 [Refereed]
DCDFTBMDプログラムの公開
西村 好史, 吉川 武司, 中井 浩巳
Journal of Computer Chemistry, Japan 17 ( 5 ) A21 - A27 2019.03
Article, review, commentary, editorial, etc. (scientific journal)
分割統治型密度汎関数強束縛 (DC-DFTB)法に対する最近の開発と応用
西村 好史, 中井 浩巳
分子シミュレーション研究会会誌アンサンブル 20 ( 1 ) 18 - 23 2018.01
Article, review, commentary, editorial, etc. (scientific journal)
分割統治型密度汎関数強束縛分子動力学(DC-DFTB-MD)法によるナノスケール系化学反応シミュレーション
西村 好史, 中井 浩巳
分子シミュレーション研究会会誌アンサンブル 18 ( 2 ) 95 - 101 2016.04
Article, review, commentary, editorial, etc. (scientific journal)
Recent Advances in Divide-and- Conquer Density-Functional Tight-Binding Molecular Dynamics Simulations (DC-DFTB-MD)
Yoshifumi Nishimura, Takeaki Kaiho, Hiromi Nakai
Journal of Computer Chemistry, Japan 14 ( 3 ) 43 - 46 2015.09
Article, review, commentary, editorial, etc. (scientific journal)
Yoshifumi Nishimura, Jun Saito, Daisuke Yokogawa, Chien-Pin Chou, Henryk A. Witek, Stephan Irle
Journal of Plasma and Fusion Research 89 ( 9 ) 594 - 598 2013.09
Article, review, commentary, editorial, etc. (scientific journal)
COLL 170-Interaction of simple molecules with carbon nanotubes
Dmitry V. Kazachkin, Yoshifumi Nishimura, Nikolay Dementev, Stephan Irle, Keiji Morokuma, Radisav Vidic, Eric Borguet
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 236 2008.08
Research paper, summary (international conference)
CSJ Presentation Award
2017.03 Chemical Society of Japan
Winner: NISHIMURA, Yoshifumi
President's Award
2008.03 Nagoya University
Winner: NISHIMURA, Yoshifumi
大規模量子分子動力学計算技術の社会実装に関する研究
早稲田大学 奨励研究
Project Year :
西村 好史
大規模励起状態ダイナミクスの開発及び光活性イエロータンパク質への実践的応用
日本学術振興会 科学研究費助成事業 基盤研究(C)
Project Year :
吉川 武司, 西村 好史
Recent developments in divide-and-conquer density functional tight-binding method
Yoshifumi Nishimura, Takeshi Yoshikawa, Hiromi Nakai [Invited]
The 2021 International Chemical Congress of Pacific Basin Societies
Presentation date: 2021.12
Development of Large-scale Quantum Mechanical Molecular Dynamics Simulation: Divide-and-Conquer Density Functional Tight-binding Approach
Yoshifumi Nishimura, Aditya Wibawa Sakti, Hiromi Nakai [Invited]
First International Workshop on Advanced Methods for Nano Materials Design – Satellite session of Nano Korea 2017 Symposium
Presentation date: 2017.07
Development of linear-scaling divide-and-conquer density-functional tight-binding program: massively parallel DC-DFTB calculations on the K computer
Yoshifumi Nishimura [Invited]
5th International Workshop on Massively Parallel Programming Now in Quantum Chemistry and Physics – Toward Exascale Computing
Presentation date: 2015.11
化学数学1
東京理科大学
第19回理論化学討論会 実行委員