Ishimura Kazuya

イシムラカズヤ | Ishimura Kazuya

Affiliation and department：
Job title：リサーチフェロー
Homepage URL (1)： http://smash-qc.sourceforge.net/

Research field (1)： Basic physical chemistry

Research keywords (4)： Electronic Structure Theory , SMASH , Massively Parallel Calculation , Quantum Chemistry

Research theme for competitive and other funds (4)：

2016 - 2019 Performance enhancement and generalization of massively parallel quantum chemistry calculation open source software SMASH
2013 - 2016 Development and implementation of algorithms for massively parallel quantum chemistry calculations
2011 - 2012 Development of Parallel Algorithm for Highly Accurate QuantumChemistry Calculations
2006 - 2009 Structures and Functionalization of Composite Electronic Systems based on Nanomolecules

Papers (49)：

Toyokazu Ishida, Kazuya Ishimura. Chemical Heat Storage Mechanism in Alkaline Earth Metal Oxide: Ab Initio Modeling of the Initial Hydration Reaction on MgO(001) Surface. The Journal of Physical Chemistry C. 2024
Masaichi Saito, Takumi Suzuki, Koki Takahashi, Saya Seko, Shunsuke Furukawa, Shintaro Fujii. Creation of (σ+π)-Mixed Delocalization. Chemistry Letters. 2023
Masaichi Saito, Takumi Suzuki, Koki Takahashi, Saya Seko, Shunsuke Furukawa, Kazuya Ishimura. σ-Delocalization between Non-bonded Selenium Atoms on Multiply Se-substituted Benzenes. Chemistry Letters. 2023. 52. 2. 97-99
Shotaro Ito, Youichi Ishii, Kazuya Ishimura, Takuya Kuwabara. A new strategy for hyperconjugative antiaromatic compounds utilizing negative charges: a dibenzo[b,f]silepinyl dianion. Chemical Communications. 2021
Tianlong Jiang, Kenta Moriwaki, Osamu Kobayashi, Kazuya Ishimura, Sebastian O. Danielache, Shinkoh Nanbu. Theoretical analysis of the kinetic isotope effect on carboxylation in RubisCO. Journal of Computational Chemistry. 2020. 41. 11. 1116-1123

ｍore...

MISC (4)：

Kazuma Yanai, Kazuya Ishimura, Jun-ya Hasegawa. Quantum mechanical molecular interactions for calculating excitation energy in molecular environments: A first-order interacting space approach. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 2015. 249
Masashi Noda, Kazuya Ishimura, Katsuyuki Nobusada. Program Package of Photoinduced Electron Dynamics: GCEED (Grid-based Coupled Electron and Electromagnetic field Dynamics). JPS Conference Proceedings. 2015. 5. 011010
志賀基之, SERGIO Ruiz-Barragan, SERGIO Ruiz-Barragan, 石村和也. 第一原理分子動力学計算の階層的並列化. 分子科学討論会講演プログラム&要旨(Web). 2015. 9th
Kazuya Ishimura. Development of massively parallel quantum chemistry program SMASH. AIP Conference Proceedings. 2015. 1702. 090053

Books (2)：

The Art of High Performance Computing for Computational Science, Vol. 2
Springer 2019 ISBN:9789811398018
計算科学のためのHPC技術
大阪大学出版会 2017 ISBN:9784872595864

Works (1)：

Massively parallel software for quantum chemistry calculations SMASH
Kazuya Ishimura 2014 - 現在

Education (2)：

2000 - 2002 Kyoto University Graduate School of Engineering Department of Synthetic Chemistry and Biological Chemistry
1996 - 2000 Kyoto University Faculty of Engineering School of Industrial Chemistry

Professional career (1)：

Work history (5)：

2019/04 - 現在 X-Ability Co., Ltd. Research Fellow
2012/04 - 2019/03 Institute for Molecular Science Postdoctral Fellow
2010/05 - 2012/03 Kobe University Graduate School of System Informatics Department of Computational Science Assistant Professor
2008/04 - 2010/04 Toyota Central R&D Labs., Inc.
2002/04 - 2008/03 Institute for Molecular Science Department of Theoretical and Computational Molecular Science Technical Staff

Awards (3)：

2013 - 第4回CMSI研究会若手奨励賞ナノサイズ分子の新規構造及び機能の探索 -大規模並列計算プログラムの効率的な開発-
2007 - 3rd APCTCC Best Poster Award New parallel algorithm for MP2 energy and gradient calculations and its applications
2005 - WATOC 2005 Best Postar A new parallel second-order Møller-Plesset algorithm

Association Membership(s) (3)：

理論化学会 , 分子科学会 , 日本化学会

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