Yamanaka Shusuke

ヤマナカシュウスケ | Yamanaka Shusuke

Affiliation and department：

Research field (2)： Basic physical chemistry , Basic physical chemistry

Research keywords (6)：計算化学 , 理論化学 , 分子動力学 , Density functional theory , 量子化学 , Quantum Chemistry

Research theme for competitive and other funds (6)：

2015 - 2018 Development of a computational method to design catalytic fields based on linear response function and its application to enzymes
2011 - 2014 Theoretical investigaiton for the generation of the properties by the control of spin and geometry of a small number atom containing cluster materials
2011 - 2013 Development of QM/MM hybrid method for strongly correlated systems and its applications to reaction centers of bioenzyemes
2007 - 2010 Theoretical Investigation of Macroscopic Magnetism for Molecular Magnets using Statistical Theory and ab initio calculations
一般化されたスピン密度汎関数理論によるノンコリニア分子磁性の研究

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Papers (221)：

Tomohiro Maruyama, Jinta Ohnari, Kohei Tada, Yoyo Hinuma, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura. Extension of the Linear Response Function of Electron Density to a Plane-wave Basis and the First Application to Periodic Surface Systems. Chemistry Letters. 2021. 50. 10. 1801-1805
K. Yamaguchi, S. Yamanaka, H. Isobe, M. Shoji, T. Kawakami, K. Miyagawa. Mechanism of Water Oxidation in Photosynthesis Elucidated by Interplay Between Experiment and Theory. Advances in Photosynthesis and Respiration. 2021. 47. 39-80
Akihide Hayashi, Yoshinori Ato, Akira Yamamoto, Hisao Yoshida, Shusuke Yamanaka, Takashi Kawakami, Mitsutaka Okumura. Gibbs energy of hydrogen adsorption on Pt surface by machine learning potential and metadynamics. Chemistry Letters. 2021
K. Yamaguchi, K. Miyagawa, H. Isobe, M. Shoji, T. Kawakami, S. Yamanaka. Isolobal and isospin analogy between organic and inorganic open-shell molecules Application to oxygenation reactions by active oxygen and oxy-radicals and water oxidation in the native and artificial photosynthesis. Advances in Quantum Chemistry. 2021. 84. 425-564
Kohei Tada, Shusuke Yamanaka, Takashi Kawakami, Yasutaka Kitagawa, Mitsutaka Okumura, Kizashi Yamaguchi, Shingo Tanaka. Estimation of spin contamination errors in DFT/plane-wave calculations of solid materials using approximate spin projection scheme. Chemical Physics Letters. 2021. 765. 138291-138291

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MISC (36)：

Mitsuo Shoji, Hiroshi Isobe, Shusuke Yamanaka, Yasufumi Umena, Keisuke Kawakami, Nobuo Kamiya, Kizashi Yamaguchi. Theoretical Elucidation of Geometrical Structures of the CaMn4O5 Cluster in Oxygen Evolving Complex of Photosystem II Scope and Applicability of Estimation Formulae of Structural Deformations via the Mixed-Valence and Jahn-Teller Effects. QUANTUM SYSTEMS IN PHYSICS, CHEMISTRY AND BIOLOGY - THEORY, INTERPRETATION, AND RESULTS. 2019. 78. 307-451
安渡佳典, 林亮秀, 川上貴資, 山中秀介, 石田玉青, 徳永信, 奥村光隆. Au-Ni触媒のヘテロ接合効果に関する理論的研究. 触媒討論会討論会A予稿集. 2018. 122nd. 68
Yuki Mitsuta, Johannes Kästner, Shusuke Yamanaka, Takashi Kawakami, Mitsutaka Okumura. Free energy reaction root mapping of alanine tripeptide in water. Molecular Physics. 2018. 117. 17. 2284-2292
K. Yamaguchi, M. Shoji, H. Isobe, S. Yamanaka, Y. Umena, K. Kawakami, N. Kamiya. On the guiding principles for understanding of geometrical structures of the CaMn4O5 cluster in oxygen-evolving complex of photosystem II. Proposal of estimation formula of structural deformations via the Jahn-Teller effects. MOLECULAR PHYSICS. 2017. 115. 5. 636-666
Mitsuo Shoji, Hiroshi Isobe, Shusuke Yamanaka, Michihiro Suga, Fusamichi Akita, Jian-Ren Shen, Kizashi Yamaguchi. On the guiding principles for lucid understanding of the damage-free S-1 structure of the CaMn4O5 cluster in the oxygen evolving complex of photosystem II. CHEMICAL PHYSICS LETTERS. 2015. 627. 44-52

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Patents (2)：

基質分子計算による触媒作用誘起有効場の設計法
分子軌道法計算方法及び計算装置

Books (8)：

金属錯体の量子計算化学
三共出版 2014
Quantum Systems in Chemistry and Physics: Progress in Methods and Applications
Springer 2012
Quantum Systems in Chemistry and Physics: Progress in Methods and Applications
Springer 2012
Recent Progress in Coupled Cluster Methods
Springer 2010
Carbon-Based Magnetism
Elsevier 2006

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Works (2)：

一般化されたスピン密度汎関数法の開発とノンコリニア分子磁性への応用
2001 -
Development of generalized spin elementary functional method and its application to noncollinear molecular magnetism
2001 -

Education (4)：

- 1999 Osaka University
- 1999 Osaka University Graduate School, Division of Natural Science
- 1992 Hokkaido University School of Science
- 1992 Hokkaido University Faculty of Science

Professional career (2)：

(BLANK) (Osaka University)
(BLANK) (Hokkaido University)

Work history (13)：

2019/04 - 現在大阪大学先導的学祭研究機構量子情報・量子生命研究部門(兼任)
2014/10 - 現在大阪大学理学研究科化学専攻准教授
2010/04 - 2014/09 大阪大学理学研究科化学専攻助教
2008/04 - 2010/03 Osaka University Institute for Protein Research
2006/04 - 2008/03 Osaka University Research Center for Quantum Science and Technology Under Extreme Conditions

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Committee career (1)：

2015/04 - 2017/03 日本化学会近畿支部幹事

Awards (1)：

2003 - 日本化学会日本化学会進歩賞

Association Membership(s) (3)：

日本化学会 , JAPAN SOCIETY FOR MOLECULAR SCIENCE , THE BIOPHYSICAL SOCIETY OF JAPAN

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