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J-GLOBAL ID：200901076522507479   Update date: Oct. 25, 2024

Yamanaka Shusuke

ヤマナカ シュウスケ | Yamanaka Shusuke
Affiliation and department：
Osaka University

About Osaka University


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 (231)：
  • Tomohisa Yonemori, Yasutaka Hamada, Tamao Ishida, Toru Murayama, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura. Theoretical investigation of CO oxidation over polyoxometalate-supported Au cluster catalyst. Journal of Catalysis. 2024. 438
  • 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
ｍore...
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
ｍore...
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
ｍore...
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
Show all
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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