2012 - 2015 Theoretical studies on electronic properties of graphene with molecular adsorption
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
2012 - 2013 物性量子化学
2008 - 2012 光合成酸素発生サイトMnクラスターの理論的機構解明
2009 - 2011 Theoretical studies of electronic structure, chemical reaction and function of multi-nuclear transition-metal complexes in biological systems
2007 - 2010 Theoretical studies on magnetic metals by accurate MO calculation for all magnetic parameters
2007 - 2010 Theoretical Investigation of Macroscopic Magnetism for Molecular Magnets using Statistical Theory and ab initio calculations
2008 - 2009 擬縮重多電子系の理論展開と実在系の解明
2008 - 2009 貴金属クラスター触媒の原子レベル接合効果による協奏機能発現の理論的解明
2006 - 2008 Theoretical studies of magnetic anisotropy and spin chirality
2006 - 2008 結晶と磁性のchirality:結晶・磁性・光の統合を目指して
2007 - 2007 擬縮重多電子系の理論の深化と実在系への展開
2007 - 2007 不均一系触媒の原子レベル接合構造制御と触媒機能の理論的解明
2003 - 2005 量子コンピュータの量子ビット素子としての分子磁性体の設計
2002 - 2004 Theoretical studies on molecular magnetism and superconductivity with the generalized spin orbital(GSO)
2001 - 2002 有機強磁性結晶の量子化学による先験的結晶構造モデリング
1999 - 2001 室温強磁性現象を示すTCNQ塩の磁気秩序機構の解明と磁気特性の改質
1998 - 1998 有機強磁性結晶の理論的研究及び新規機能性分子の分子設計
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Papers (287)：
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
H. Yamaguchi, T. Okubo, A. Matsuo, T. Kawakami, Y. Iwasaki, T. Takahashi, Y. Hosokoshi, K. Kindo. Quantum spin state stabilized by coupling with classical spins. Physical Review B. 2024. 109. 10
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. J. Cat. 2024. 438. 115724
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
師田慧, 山口博則, 細越裕子, 古谷峻介, 下野聖矢, 川上貴資, 草ノ瀬優香, 志村恭通. Low-temperature properties of a mixed-spin ferromagnetic chain. 日本物理学会講演概要集(CD-ROM). 2023. 78. 1
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
2024/07 - IPS-24/ICARP2024 優秀ポスター賞 Relative stability and electronic structures in the S1 state of the CaMn4O5 cluster of the OEC of the PSII by DFT and CC calculations
