Rchr

J-GLOBAL ID：201301073440651966 Update date: Jun. 03, 2020

KAZUO KITAURA

キタウラカズオ | KAZUO KITAURA

Affiliation and department：
Job title： Professor
Papers (18)：

Hiroya Nakata, Dmitri G. Fedorov, Federico Zahariev, Michael W. Schmidt, Kazuo Kitaura, Mark S. Gordon, Shinichiro Nakamura. Analytic second derivative of the energy for density functional theory based on the three-body fragment molecular orbital method. JOURNAL OF CHEMICAL PHYSICS. 2015. 142. 12. 124101
Hiroya Nakata, Michael W. Schmidt, Dmitri G. Fedorov, Kazuo Kitaura, Shinichiro Nakamura, Mark S. Gordon. Efficient Molecular Dynamics Simulations of Multiple Radical Center Systems Based on the Fragment Molecular Orbital Method. JOURNAL OF PHYSICAL CHEMISTRY A. 2014. 118. 41. 9762-9771
Dmitri G. Fedorov, Naoya Asada, Isao Nakanishi, Kazuo Kitaura. The Use of Many-Body Expansions and Geometry Optimizations in Fragment-Based Methods. ACCOUNTS OF CHEMICAL RESEARCH. 2014. 47. 9. 2846-2856
Hiroya Nakata, Dmitri G. Fedorov, Satoshi Yokojima, Kazuo Kitaura, Shinichiro Nakamura. Simulations of Raman Spectra Using the Fragment Molecular Orbital Method. JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 2014. 10. 9. 3689-3698
Hiroya Nakata, Dmitri G. Fedorov, Satoshi Yokojima, Kazuo Kitaura, Shinichiro Nakamura. Efficient vibrational analysis for unrestricted Hartree-Fock based on the fragment molecular orbital method. CHEMICAL PHYSICS LETTERS. 2014. 603. 67-74

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Lectures and oral presentations (7)：

Quantum Mechanical Calculation of Proteins Using the Fragment Molecular Orbital Method
(Symposium on Molecular Science and Synthesis of Functional Molecules for Mext Generation 2014)
Analitic second derivatives in the fragment molecular orbital method
(Japan-Czech-Slovakia (JCS) International Symposium on Theoretical Chemistry 2013)
タンパク質のリガンド結合における特徴的非結合相互作用
(日本物理学会第68回年次大会(2013) 2013)
大規模分子系の量子化学計算
(コンピュテーショナル・マテリアルズ・デザインワークショップ 2013)
Large Scale Quantum Chemical Calculations on Biomolecule
(Conference on Computational Physics (2013) 2013)

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Education (1)：

- 1976 Osaka City University Graduate School of Science

Professional career (2)：

理学博士 (大阪市立大学)
理学修士 (大阪市立大学)

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