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 (8)：

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
2009 - 2011 Theoretical studies of electronic structure, chemical reaction and function of multi-nuclear transition-metal complexes in biological systems
2007 - 2010 Theoretical Investigation of Macroscopic Magnetism for Molecular Magnets using Statistical Theory and ab initio calculations

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Papers (230)：

Yasutaka Hamada, Tomohisa Yonemori, Yuhki Ishimaru, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura. Theoretical Investigation of Propylene Epoxidation Using H2 and O2 Over Titanosilicate-Supported Au Catalysts. Catalysis Letters. 2024
Yuhki Ishimaru, Koji Fujimaru, Tamao Ishida, Makoko Tokunaga, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura. Theoretical investigation of allyl alcohol isomerization over NiO-supported au catalysts. Chemistry Letters. 2024. 53. 4
Kizashi Yamaguchi, Koichi Miyagawa, Mitsuo Shoji, Takashi Kawakami, Hiroshi Isobe, Shusuke Yamanaka, Takahito Nakajima. Theoretical elucidation of the structure, bonding, and reactivity of the CaMn4Ox clusters in the whole Kok cycle for water oxidation embedded in the oxygen evolving center of photosystem II. New molecular and quantum insights into the mechanism of the O-O bond formation. Photosynthesis Research. 2023
Yasutaka Hamada, Yuki Mishima, Tomohisa Yonemori, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura. Theoretical Study on TiOOH Production over Au/TiO2 Catalyst -Support Dependency of Propylene Oxide Production-. Chemistry Letters. 2023. 52. 12. 861-864
Yasutaka Hamada, Yuki Mishima, Tomohisa Yonemori, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura. Theoretical Study on TiOOH Production over Au/TiO2 Catalyst -Support Dependency of Propylene Oxide Production-. Chemistry Letters. 2023. 52. 12. 861-864

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MISC (49)：

米森朋久, 村山徹, 川上貴資, 山中秀介, 奥村光隆. Theoretical study on the formation of active oxygen by porous polyoxometalate-supported metal catalysts. 分子科学討論会講演プログラム&要旨(Web). 2023. 17th
川上貴資, 川上貴資, 鳥居真人, 宮川晃一, 山中秀介, 奥村光隆, 中嶋隆人, 山口兆. Theoretical studies on electronic properties and magnetic interactions in trinuclear Mn complex (Mn(IV)₃,Mn(IV)₂Mn(III)) by CAS-base methods. 日本化学会春季年会講演予稿集(Web). 2023. 103rd
鳥居真人, 川上貴資, 川上貴資, 山中秀介, 奥村光隆. Ab-initio Calculations on Mechanical and Electrochemical Properties of LiCoO<sub>2</sub> Cathode Materials Focusing on Lattice Strain. 分子科学討論会講演プログラム&要旨(Web). 2023. 17th
鳥居真人, 川上貴資, 川上貴資, 山中秀介, 奧村光隆. Detailed mechanical characterization of cathode materials for lithium-ion batteries using firstprinciples calculations. 日本化学会春季年会講演予稿集(Web). 2023. 103rd
鳥居真人, 川上貴資, 山中秀介, 奥村光隆. Evaluation of mechanical properties of LiCoO₂ based on stress-strain curves by DFT calculations. 応用物理学会春季学術講演会講演予稿集(CD-ROM). 2022. 69th

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Patents (2)：

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)：

Professional career (2)：

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)：

Awards (1)：

Association Membership(s) (3)：

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

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