YAMAGUCHI KIZASHI 山口兆

… Alternative Names

Researcher Number	80029537
External Links
Affiliation (Current)	2018 : 大阪大学, 産業科学研究所, 特任教授
Affiliation (based on the past Project Information) *help	2017 – 2018 : 大阪大学, 産業科学研究所, 特任教授 2017 : 大阪大学, 学内共同利用施設等, その他 2016 : 大阪大学, その他部局等, 名誉教授 2014 – 2015 : 大阪大学, 産業科学研究所, 名誉教授 2013 : 大阪大学, 産業科学研究所, 招聘教授 … More
Review Section/Research Field	Principal Investigator 物理化学一般 / Physical chemistry / Physical chemistry / Science and Engineering Except Principal Investigator 有機化学一般 / 構造化学 / Complex systems / Science and Engineering / Inorganic chemistry / 物理化学一般 … More
Keywords	Principal Investigator 高温超伝導 / 有効交換積分 / σホ-ル / 一般化スピン軌道(GSO) / 開殻分子クラスタ- / 高スピンイオンラジカル / πホ-ル / 密度汎関数法 / ハバードモデル / スピンフラストレーション … More Except Principal Investigator 有機強磁性体 / 光合成 / 分子磁性 / 理論計算 / エキシトン / 電子移動 / ラジカル対 / X線結晶構造解析 / 生物物理 / 化学吸着 / 金属クラスター錯体 / 動的挙動 / 磁性理論 / 有機強磁性 / グラファイト / X線自由電子レーザー / 表面反応機構 / 反応制御 / 第一原理分子動力学法 / 集積型金属錯体 / 混合原子価錯体 / 超伝導 / 電子スピン共鳴 / 光化学系II / 水分解反応 / 化学反応の磁場効果 / 格子振動の非調和性 / 分子磁性体 / 赤外分光法 / 磁場効果 / molecular magnet / 1,3-Hydrogen migration / 水素結合 / porous solid / 磁性 / 非線形光学 / 不斉磁気光学効果 / 加圧下磁性 / ラジカルカチオン / ヘキサキスカルベン / Intramolecular insertion / キラルスピンソリトン / 分子集合体 / 三重項超伝導 / エキシトン機構超伝導 / 有機分子性結晶 / 有機磁性体 / 1,3ー水素移動反応 / molecular conductor / 分子軌道計算 / polynuclear complexes / キラルヘリカル磁気構造 / 有機伝導体 / Imino radicals NH(^1delta,^3sigma^-) / 水素結 / 強磁性有機金属錯体 / Ethylnitrene / 酸素発生 / フーリエ変換赤外分析法 / ホールドープ / 膜タンパク質 / ヒドロペルオキシニトレン / 高スピン分子 / 分子内挿入 / イミノラジカルNH(^1△) / QM/MM / 電気磁気効果 / Nonlinear Optical Property / 水分解 / キラル磁気構造 / スピンダイナミックス / フラーレン / 多重機能 / 1,2-Hydrogen migration / 時間分解構造解析 / 錯体集合体 / 水素原子移動 / キラル磁性 / コロイド懸濁液 / Conjugated Organometallic System / 水素結合ネットワーク / エチレンオキシドジラジカルC【H_2】C【H_2】O / MO calculation / 反応経路 / metal complex assemblage / ジラジカル / supramolecular complex / ジアロシンスキー・モリヤ相互作用 / 協同効果 / スピン整列機構 / プロトン移動 / Reaction paths / 蛋白質 / エチルニトレン / Hydrogen Bond / スピン分極 / イミノラジカルNH(【^1△】) / イミノラジラカルNH(^1Δ、^3Σ^-) / 金属触媒反応制御 / 強磁性高分子 / 基底三重項カルベン / 金属クラスター / 量子力学計算 / 亜酸化窒素【N_2】O / dπ-pπ相互作用 / 水素原子脱離 / 1,2ー水素移動反応 / シクロペンタジェニル / 結晶構造解析 / タンパク質 / Solid State NMR / 密度汎関数法 / 同位元素効果 / スピントンネル / mixed valence / キラルコニカル磁気構造 / 超分子 / 動的構造解析 / 強磁性金属相 / ラジカル会合 / 有機超伝導 / 1,3ージラジカル / H原子引抜き反応 / 分子素子 / 電子移動系 / cluster complexes / 重点領域研究 / σー電子 / πー電子 / 1,3ーH移動 / 反応機構 / 強磁性的分子間相互友用 / キラル螺旋磁気構造 / Metal-Metal Multiple Bond / 分子関相互作用 / プロトン共役電子移動 / 挿入反応 / シクロペンタジエンル / 高温超伝導体 / エネルギー障壁 / 固体NMR / 量子収率 / 有機金属共役系 / 金属-金属多重結合 / 多核金属錯体 / dpi-ppi interaction / Diradicals / HNOOジラジカル / 有機強磁性金属 / 磁性発現機構 / 遷移状態 / 1,2ーH移動 / イミノラジカルNH(^3Σ^-) / 2バンドモデル / キラル磁性体 / 同位体濃縮 / フーリエ変換赤外分光法 / Magnetic Property / 量子計算 / DM相互作用 / 炭化水素塩 / π共役ラジカル / 三次非線形磁化率 / 高調波磁化率 Less

高分解能・時間分解構造解析による水分解反応の機構解明Ongoing
- Principal Investigator
  
  沈建仁
- Project Period (FY)
  2017 – 2021
- Research Category
  
  Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
- Review Section
  
  Complex systems
- Research Institution
  Okayama University
高分解能・時間分解構造解析による光化学系II水分解反応機構の解明
- Principal Investigator
  
  沈建仁
- Project Period (FY)
  2017
- Research Category
  
  Grant-in-Aid for Scientific Research (S)
- Research Field
  
  Structural biochemistry
- Research Institution
  Okayama University
Elucidation of the mechanism of water-splitting in photosystem II
- Principal Investigator
  
  SHEN Jian-Ren
- Project Period (FY)
  2012 – 2017
- Research Category
  
  Grant-in-Aid for Specially Promoted Research
- Review Section
  
  Biological Sciences
- Research Institution
  Okayama University
Theoretical studies of electronic structure, chemical reaction and function of multi-nuclear transition-metal complexes in biological systemsPrincipal Investigator
- Principal Investigator
  
  YAMAGUCHI Kizashi
- Project Period (FY)
  2009 – 2011
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Research Field
  
  Physical chemistry
- Research Institution
  公益財団法人豊田理化学研究所
   財団法人豊田理化学研究所
   Toyota Physical & Chemical Research Institute
結晶と磁性のchirality:結晶・磁性・光の統合を目指して
- Principal Investigator
  
  井上克也
- Project Period (FY)
  2006 – 2008
- Research Category
  
  Grant-in-Aid for Scientific Research (A)
- Research Field
  
  Functional materials/Devices
- Research Institution
  Hiroshima University
Theoretical studies of magnetic anisotropy and spin chiralityPrincipal Investigator
- Principal Investigator
  
  YAMAGUCHI Kizashi
- Project Period (FY)
  2006 – 2008
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  Physical chemistry
- Research Institution
  Osaka University
Theoretical studies on molecular magnetism and superconductivity with the generalized spin orbital(GSO)Principal Investigator
- Principal Investigator
  
  YAMAGUCHI Kizashi
- Project Period (FY)
  2002 – 2004
- Research Category
  
  Grant-in-Aid for Scientific Research (A)
- Research Field
  
  Physical chemistry
- Research Institution
  Osaka University
スピン共役電子系の理論計算
- Principal Investigator
  
  長尾秀実
- Project Period (FY)
  2000
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas (A)
- Research Institution
  Kanazawa University
スピン共役電子系の理論計算
- Principal Investigator
  
  長尾秀実
- Project Period (FY)
  1999
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas (A)
- Research Institution
  Osaka University
スピン共役電子系の理論計算
- Principal Investigator
  
  長尾秀実
- Project Period (FY)
  1998
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas (A)
- Research Institution
  Osaka University
Metal-assembled Complexes -Chemisty Based on Inorganic-Organic Hybrid Electronic Structures-
- Principal Investigator
  
  ITO Tasuku
- Project Period (FY)
  1998 – 2002
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Review Section
  
  Science and Engineering
- Research Institution
  Tohoku University
Electronic Structures of Assembled Transition Metal ComplexesPrincipal Investigator
- Principal Investigator
  
  YAMAGUCHI Kizashi
- Project Period (FY)
  1998 – 2001
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas (A)
- Review Section
  
  Science and Engineering
- Research Institution
  Osaka University
光誘起相転移現象の理論とその材料設計への展開Principal Investigator
- Principal Investigator
  
  山口兆
- Project Period (FY)
  1997
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Research Institution
  Osaka University
無機有機複合電子系化合物の集積
- Principal Investigator
  
  ITO Tasuku
- Project Period (FY)
  1997
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Research Field
  
  Inorganic chemistry
- Research Institution
  Tohoku University
Conjugated Organometallic Systems and Development to Physical Properties
- Principal Investigator
  
  NAKAMURA Akira
- Project Period (FY)
  1994 – 1996
- Research Category
  
  Grant-in-Aid for Specially Promoted Research
- Review Section
  
  Chemistry
- Research Institution
  Osaka University
  Okazaki National Research Institutes
材料機能の理論的研究
- Principal Investigator
  
  寺倉清之
- Project Period (FY)
  1992
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Research Institution
  The University of Tokyo
分子磁性の理論Principal Investigator
- Principal Investigator
  
  山口兆
- Project Period (FY)
  1992 – 1994
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Research Institution
  Osaka University
分子磁性
- Principal Investigator
  
  伊藤公一
- Project Period (FY)
  1992 – 1994
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Research Institution
  Osaka City University
UNO CI studies of nonlinear optical properties and excited staes of unstable molecules and clustersPrincipal Investigator
- Principal Investigator
  
  YAMAGUCHI Kizashi
- Project Period (FY)
  1992 – 1993
- Research Category
  
  Grant-in-Aid for General Scientific Research (B)
- Research Field
  
  物理化学一般
- Research Institution
  Osaka University
材料機能の理論的研究
- Principal Investigator
  
  寺倉清之
- Project Period (FY)
  1991
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Research Institution
  The University of Tokyo
新規材料の素材としての不安定分子種の設計
- Principal Investigator
  
  竹内賢一
- Project Period (FY)
  1991
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Research Institution
  Kyoto University
生体内遷移金属錯体の電子状態と機能発現に関する理論的研究Principal Investigator
- Principal Investigator
  
  山口兆
- Project Period (FY)
  1991
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Research Institution
  Hokkaido University
分子磁性
- Principal Investigator
  
  伊藤公一
- Project Period (FY)
  1991
- Research Category
  
  Grant-in-Aid for Co-operative Research (B)
- Research Institution
  Osaka City University
強い電子相関系の非経験的分子軌道計算に基づく新物質相の探索Principal Investigator
- Principal Investigator
  
  山口兆
- Project Period (FY)
  1990
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Research Institution
  Hokkaido University
開殻分子クラスタ-の磁気的相互作用に関する理論的研究Principal Investigator
- Principal Investigator
  
  山口兆
- Project Period (FY)
  1990
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Research Institution
  Hokkaido University
分子性磁性ースピン相関の化学
- Principal Investigator
  
  伊藤公一
- Project Period (FY)
  1990
- Research Category
  
  Grant-in-Aid for Co-operative Research (B)
- Research Field
  
  構造化学
- Research Institution
  Osaka City University
新しい電子系の精密分子設計による新物質創出
- Principal Investigator
  
  岩村秀
- Project Period (FY)
  1990
- Research Category
  
  Grant-in-Aid for Co-operative Research (B)
- Research Field
  
  有機化学一般
- Research Institution
  The University of Tokyo
金属酸化物のAb initio MO法による理論的研究Principal Investigator
- Principal Investigator
  
  山口兆
- Project Period (FY)
  1989
- Research Category
  
  Grant-in-Aid for General Scientific Research (C)
- Research Field
  
  物理化学一般
- Research Institution
  Osaka University
開殻分子クラスタ-の磁気的相互作用に関する理論的研究Principal Investigator
- Principal Investigator
  
  山口兆
- Project Period (FY)
  1989
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Research Institution
  Osaka University
スピン間有効交換相互作用の非経験的分子軌道計算に基づく新規高分子磁性体の設計Principal Investigator
- Principal Investigator
  
  山口兆
- Project Period (FY)
  1988
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Research Institution
  Osaka University
スピン間有効交換相を作用の非経験的分子軌道計算に基づく新規高分子磁性体の設計Principal Investigator
- Principal Investigator
  
  山口兆
- Project Period (FY)
  1987 – 1989
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Research Institution
  Osaka University
擬縮退電子系を持つ不安定分子および分子集団の量子モンテカルロ計算Principal Investigator
- Principal Investigator
  
  山口兆
- Project Period (FY)
  1987
- Research Category
  
  Grant-in-Aid for General Scientific Research (C)
- Research Field
  
  物理化学一般
- Research Institution
  Osaka University
スピン間有効交換相互作用の非経験的分子軌道計算に基づく新規高分子磁性体の設計Principal Investigator
- Principal Investigator
  
  山口兆
- Project Period (FY)
  1987
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Research Institution
  Osaka University
Chemical Behavior of Quasi-Stable Diradicals and Diradicaloids
- Principal Investigator
  
  FUENO Takayuki
- Project Period (FY)
  1986 – 1988
- Research Category
  
  Grant-in-Aid for General Scientific Research (B)
- Research Field
  
  物理化学一般
- Research Institution
  Osaka university

[Book] 第5章1節, 錯体化学会選書10金属錯体の量子・計算化学2014
- Author(s)
  庄司光男, 山口兆
- Publisher
  三共出版
- Description
  (山口兆、榊茂好、増田秀樹編著)
- Data Source
  KAKENHI-PROJECT-24000018
[Book] “Large-Scale QM/MM Calculations of Hydrogen Bonding Networks for Proton Transfer and Water Inlet Channels for Water Oxidation-Theoretical System Models of the Oxygen-Evolving Complex of Photosystem II”, Adv. Quantum. Chem, 7, 325-4132014
- Author(s)
  M. Shoji, H. Isobe, S. Yamanaka, Y. Umena, K. Kawakami, N. Kamiya, J.-R. Shen, T. Nakajima, K. Yamaguchi
- Publisher
  Elsevier Inc
- Data Source
  KAKENHI-PROJECT-24000018
[Book] 計算化学における多階層連結コンピューティング(三間編、エネルギー科学における多階層連結コンピューティング)2011
- Author(s)
  山口兆、山中秀介
- Publisher
  国際高等研、奈良、日本
- Data Source
  KAKENHI-PROJECT-21550014
[Book] Broken-Symmetry法の発展2011
- Author(s)
  山口兆
- Publisher
  化学同人編集部
- Data Source
  KAKENHI-PROJECT-21550014
[Book] 計算化学における多階層連結コンピューティング(エネルギー科学における多階層連結コンピューティング)2011
- Author(s)
  山口兆、山中秀介
- Publisher
  国際高等研究所
- Data Source
  KAKENHI-PROJECT-21550014
[Book] Broke-Symmetry法の発展.マンガン酸化物クラスターの水分解酸素発生機構(理論化学編)2010
- Author(s)
  山口兆
- Publisher
  化学同人
- Data Source
  KAKENHI-PROJECT-21550014
[Book] Biology and Scientific Applications2009
- Author(s)
  K. Yamaguchi
- Total Pages
  5
- Publisher
  X. Shen et al., Eds., Warld Scientific Pub. Comp. Singapore, 2009
- Data Source
  KAKENHI-PROJECT-18205023
[Book] K. Scharnburg Ed. Elsevier2006
- Author(s)
  K. Yamaguchi, Y. Kitagawa, S. Yamanaka, D. Yamaki, T. Kawakami, M. Okumura, H. Nagao and S. K. Kruchinin
- Publisher
  First Principle Calculations of Effective Exchange Integrals for Copper Oxides and Isoelectronic Species, in NATO Series
- Data Source
  KAKENHI-PROJECT-18350008
[Book] Carbon Magnet, Elsevier2006
- Author(s)
  K. Yamaguchi, S. Yamanaka and Y. Kitagawa, F. Palacio et.al.Eds
- Publisher
  The nature of effective exchange interactions
- Data Source
  KAKENHI-PROJECT-18350008
[Book] 物性量子化学入門2004
- Author(s)
  山口兆
- Total Pages
  288
- Publisher
  講談社サイエンティフィック
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-14204061
[Journal Article] Understanding Two Different Structures in the Dark Stable State of the Oxygen-Evolving Complex of Photosystem?II: Applicability of the Jahn-Teller Deformation Formula2018
- Author(s)
  M. Shoji, H. Isobe, A. Tanaka, Y. Fukushima, K. Kawakami, Y. Umena, N. Kamiya, T. Nakajima, K. Yamaguchi
- Journal Title
  
  ChemPhotoChem
  
  Volume : 2 Pages : 257-270
- DOI
  10.1002/cptc.201700162
- Open Access / Peer Reviewed
- Data Source
  KAKENHI-PLANNED-17H06434, KAKENHI-PROJECT-16KT0058, KAKENHI-PROJECT-24227002, KAKENHI-PROJECT-15H05588
[Journal Article] Theory of chemical bonds in metalloenzymes XXI. Possible mechanisms of water oxidation in oxygen evolving complex of photosystem II2018
- Author(s)
  K. Yamaguchi, M. Shoji, H. Isobe, S. Yamanaka, T. Kawakami, S. Yamada, M. Katouda, T. Nakajima
- Journal Title
  
  Molecular Physics
  
  Volume : 116 Pages : 717-745
- DOI
  10.1080/00268976.2018.1428375
- Peer Reviewed
- Data Source
  KAKENHI-PLANNED-17H06434, KAKENHI-PROJECT-15K05390
[Journal Article] Probing structure-function relationships in early events in photosynthesis using a chimeric photocomplex2017
- Author(s)
  Nagashima, V. P. K., Sasaki, M., Hashimoto, K., Takaichi, S., Nagashima, S., Yu, L.-J, Abe, Y., Goto, K., Kawakami, T., Takenouchi, M., Shibuya, S., Yamaguchi, A., Ohno, T., Shen, J.-R., Inoue, K., Madigan, M.T., Kimura, Y.* and Wang-Otomo, Z.-Y.
- Journal Title
  
  Proc. Natl. Acad. Sci. USA.
  
  Volume : 114 Pages : 10906-10911
- DOI
  10.1073/pnas.1703584114
- Int'l Joint Research / Peer Reviewed
- Data Source
  KAKENHI-PROJECT-16K07295, KAKENHI-ORGANIZER-17H06433, KAKENHI-PLANNED-17H06434, KAKENHI-PROJECT-16H04160, KAKENHI-PROJECT-16H04174, KAKENHI-PROJECT-16J03806, KAKENHI-PROJECT-15K00642, KAKENHI-PROJECT-24000018
[Journal Article] Biological approaches to artificial photosynthesis, fundamental processes and theoretical approaches : general discussion2017
- Author(s)
  Artero V., Hammarström L., Fan F., Whang D. R., Martinez J., Harriman A., Noguchi T., Karlsson J., Summers P., Itoh S., Cogdell R., Kibler A., Ehrmaier J., Tamiaki H., Fujita E., Shima S., Yoshino S., Inoue H., Wasielewski M., Corry T., Gust D., Cassiola F., Ishida H., Takagi K., Kang S. O., Li C., Sun L., Park H., Hashimoto H., Amao Y., Son E. J., Kamiya N., Shen J. -R., Yamaguchi K.
- Journal Title
  
  Faraday Discussions
  
  Volume : 198 Pages : 147-168
- DOI
  10.1039/c7fd90016c
- Int'l Joint Research / Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24000018
[Journal Article] Large-scale QM/MM calculations of the CaMn4O5 cluster in the S3 state of the oxygen evolving complex of photosystem II. Comparison between water-inserted and no water-inserted structures.2017
- Author(s)
  Shoji M, Isobe H, Nakajima T, Shigeta Y, Suga M, Akita F, Shen JR and *Yamazaki K.
- Journal Title
  
  Faraday Discussions
  
  Volume : 198 Pages : 83-106
- DOI
  10.1039/c6fd00230g
- Description
  【掲載確定】印刷中
- Peer Reviewed / Int'l Joint Research / Open Access / Acknowledgement Compliant
- Data Source
  KAKENHI-PUBLICLY-15H01642, KAKENHI-PROJECT-26410002, KAKENHI-PROJECT-16K21181, KAKENHI-PROJECT-24000018, KAKENHI-PROJECT-16H06162
[Journal Article] Genetically Introduced Hydrogen Bond Interactions Reveal an Asymmetric Charge Distribution on the Radical Cation of the Special-Pair Chlorophyll P6802017
- Author(s)
  R. Nagao, M. Yamaguchi, S. Nakamura, H. Ueoka-Nakanishi, T. Noguchi
- Journal Title
  
  J. Biol. Chem.
  
  Volume : 印刷中 Pages : 7474-7486
- DOI
  10.1074/jbc.m117.781062
- Description
  【掲載確定】印刷中
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PLANNED-24107003, KAKENHI-PROJECT-15J10320, KAKENHI-PROJECT-24000018, KAKENHI-PROJECT-17K07442, KAKENHI-ORGANIZER-17H06433, KAKENHI-PLANNED-17H06435, KAKENHI-PROJECT-17H03662
[Journal Article] UNO DMRG CASCI calculations of effective exchange integrals for mphenylene-bis-methylene spin clusters2017
- Author(s)
  T. Kawakami, S. Sano, T. Saito, S. Sharma, M. Shoji, S. Yamada, Y. Takano, S. Yamanaka, M. Okumura, T. Nakajima, K. Yamaguchi
- Journal Title
  
  Molecular Physics
- DOI
  10.1080/00268976.2017.1301586
- Description
  【掲載確定】印刷中
- Int'l Joint Research / Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24000018
[Journal Article] Geometric and electronic structures of the synthetic Mn4Ca04 model compound mimicking the photosynthetic oxygen-evolving complex2016
- Author(s)
  M. Shoji, H. Isobe, J.-R. Shen, K. Yamaguchi
- Journal Title
  
  Physical Chemistry Chemical Physics
  
  Volume : 18 Pages : 11330-11340
- DOI
  10.1039/c5cp07226c
- Acknowledgement Compliant / Peer Reviewed
- Data Source
  KAKENHI-PROJECT-26410002, KAKENHI-PROJECT-24000018
[Journal Article] Chemical Equilibrium Models for the S3 State of the Oxygen-Evolving Complex of Photosystem II2016
- Author(s)
  H. Isobe, M. Shoji, J.-R. Shen, K. Yamaguchi
- Journal Title
  
  Inorg. Chem.
  
  Volume : 55 Issue : 2 Pages : 502-511
- DOI
  10.1021/acs.inorgchem.5b02471
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24000018
[Journal Article] Theory of chemical bonds in metalloenzymes XX : magneto-structural correlations in the CaMn405 cluster in oxygen-evolving complex of photosystem II2016
- Author(s)
  K. Yamaguchi, H. Isobe, M. Shoji, S. Yamanaka, M. Okumura
- Journal Title
  
  Molecular Physics
  
  Volume : 114 Issue : 3-4 Pages : 519-546
- DOI
  10.1080/00268976.2015.1114162
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24000018
[Journal Article] Large-scale QM/MM calculations of the CaMn4O5 cluster in the oxygen-evolving complex of photosystem II: comparisons with EXAFS structures2016
- Author(s)
  M. Shoji, H. Isobe, T. Nakajima, K. Yamaguchi
- Journal Title
  
  Chem. Phys. Lett.
  
  Volume : 658 Pages : 354-363
- DOI
  10.1016/j.cplett.2016.06.067
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-26410002, KAKENHI-PROJECT-24000018
[Journal Article] Theoretical studies of the damage- free S-1 structure of the CaMn4O5 cluster in oxygen-evolving complex of photosystem II2015
- Author(s)
  M. Shoji, H. Isobe, S. Yamanaka, M. Suga, F. Akita, J.-R. Shen, K. Yamaguchi
- Journal Title
  
  Chemical Physics Letters
  
  Volume : 623 Pages : 1-7
- DOI
  10.1016/j.cplett.2015.01.030
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24000018, KAKENHI-PROJECT-26840023
[Journal Article] Strong Coupling between the Hydrogen Bonding Environment and Redox Chemistry during the S2 to S3 Transition in the Oxygen-Evolving Complex of Photosystem II2015
- Author(s)
  H. Isobe, M. Shoji, J.-R. Shen, K. Yamaguchi
- Journal Title
  
  The Journal of Physical Chemistry B
  
  Volume : 119 Issue : 43 Pages : 13922-13933
- DOI
  10.1021/acs.jpcb.5b05740
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24000018
[Journal Article] Full Geometry Optimizations of the CaMn404 Model Cluster for the Oxygen Evolving Complex of Photosystem II2015
- Author(s)
  M.Shoji, H.Isobe, T.Nakajima, K.Yamaguchi
- Journal Title
  
  Chemical Physics Letters
  
  Volume : 640 Pages : 23-30
- DOI
  10.1016/j.cplett.2015.10.006
- Acknowledgement Compliant / Peer Reviewed
- Data Source
  KAKENHI-PROJECT-26410002, KAKENHI-PROJECT-24000018
[Journal Article] On the guiding principles for lucid understanding of the damage-free S1 structure of the CaMn4O5 cluster in the oxygen evolving complex of photosystem II2015
- Author(s)
  M. Shoji, H. Isobe, S. Yamanaka, M. Suga, F. Akita, J.-R. Shen, K. Yamaguchi
- Journal Title
  
  Chemical Physics Letters
  
  Volume : 627 Pages : 44-52
- DOI
  10.1016/j.cplett.2015.03.033
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24000018, KAKENHI-PROJECT-26840023, KAKENHI-PROJECT-15K05390
[Journal Article] Theoretical Modeling of Biomolecular Systems I. Large Scale QM/MM Calculations of Hydrogen Bonding Networks of Oxygen Evolving Complex of Photosystem II2015
- Author(s)
  M. Shoji, H. Isobe, S. Yamanaka, Y. Umena, K. Kawakami, N. Kamiya, J.-R. Shen, T. Nakajima, K. Yamaguchi
- Journal Title
  
  Mol. Phys.
  
  Volume : 113 Issue : 3-4 Pages : 359-384
- DOI
  10.1080/00268976.2014.960021
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24000018, KAKENHI-PLANNED-24107003, KAKENHI-PROJECT-24227002, KAKENHI-PROJECT-15H05588
[Journal Article] An Efficient Initial Guess Formation of Broken-Symmetry Solutions by using Localized Natural Orbitals2014
- Author(s)
  M. Shoji, Y. Yoshioka, K. Yamaguchi
- Journal Title
  
  Chemical Physics Letters
  
  Volume : 608 Pages : 50-54
- DOI
  10.1016/j.cplett.2014.05.063
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-24000018, KAKENHI-PROJECT-26410002
[Journal Article] Water Oxidation Chemistry of a Synthetic Dinuclear Ruthenium Complex Containing Redox-Active Quinone Ligands2014
- Author(s)
  Isobe H, Tanaka K, Shen JR, Yamaguchi K
- Journal Title
  
  Inorg. Chem.
  
  Volume : 53 Pages : 3973-3984
- DOI
  10.1021/ic402340d
- Open Access / Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24000018, KAKENHI-PROJECT-26288024
[Journal Article] Generalized Approximate Spin Projection Calculations of Effective Exchange Integrals of the CaMn4O5 Cluster in the S1 and S3 States of Oxygen Evolving Complex of Photosystem II2014
- Author(s)
  H. Isobe, M. Shoji, S. Yamanaka, H. Mino, Y. Umena, K. Kawakami, N. Kamiya, J.-R. Shen, and K. Yamaguchi
- Journal Title
  
  Phys. Chem. Chem. Phys.
  
  Volume : 16 Pages : 11911-11923
- DOI
  10.1039/c4cp00282b
- Open Access / Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24000018, KAKENHI-PLANNED-24107003, KAKENHI-PROJECT-24227002, KAKENHI-PROJECT-24687006
[Journal Article] Ab initio DFT study of magneto-structural correlation of dinuclear mixed-valence Mn complexes.2013
- Author(s)
  S. Yamanaka, K. Komi, K. Ueda, . Kitagawa, T. Kawakami, M. Okumura, H. Nakamura, K. Yamaguchi
- Journal Title
  
  Journal of Physics Conference Series
  
  Volume : 428 Pages : 12035-12035
- DOI
  10.1088/1742-6596/428/1/012035
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23550016, KAKENHI-PROJECT-24000018, KAKENHI-PROJECT-24550024
[Journal Article] Combination of Approximate Spin-projection and Spin-restricted Calculations Based on ONIOM Method for Geometry Optimization of Large Biradical Systems2013
- Author(s)
  Y. Kitagawa, N. Yasuda, H. Hatake, T. Saito, Y. Kataoka, T. Matsui, T. Kawakami, S. Yamanaka, M. Okumura, K. Yamaguchi
- Journal Title
  
  Int. J. Quant. Chem.
  
  Volume : 113 Pages : 290-295
- DOI
  10.1002/qua.24018
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23350064, KAKENHI-PROJECT-23550016, KAKENHI-PROJECT-24000018, KAKENHI-PUBLICLY-24108721
[Journal Article] Theoretical insight in to hydrogen-bonding networks and proton wire for the CaMn4O5 cluster of photosystem II. Elongation of Mn–Mn distances with hydrogen bonds2013
- Author(s)
  M. Shoji, H. Isobe, S. Yamanaka, Y. Umena, K. Kawakami, N. Kamiya, J. -R. Shen and K. Yamaguchi
- Journal Title
  
  Catal. Sci.e & Technol.
  
  Volume : 3 Pages : 1831-1848
- DOI
  10.1039/c3cy00051f
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24000018, KAKENHI-PROJECT-24687006
[Journal Article] Full geometry optimizations of the mixed-valence CaMn4O4X(H2O)4 (X=OH or O) cluster in OEC of PS II: Degree of symmetry breaking of the labile Mn-X-Mn bond revealed by several hybrid DFT calculations2013
- Author(s)
  K. Yamaguchi, H. Isobe, S. Yamanaka, T. Saito, K. Kanda, M. Shoji, Y. Umena, K. Kawakami, J.-R.. Shen, N. Kamiya, M. Okumura
- Journal Title
  
  International Journal of Quantum Chemistry
  
  Volume : 113 Pages : 525-541
- DOI
  10.1002/qua.24117
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23550016, KAKENHI-PROJECT-24000018, KAKENHI-PROJECT-24687006, KAKENHI-PROJECT-24750007
[Journal Article] DFT calculations of effective exchange integrals at the complete basis set limit on oxo-vanadium ring complex2013
- Author(s)
  Y. Kitagawa, T. Matsui, N. Yasuda, H. Hatake, T. Kawakami, S. Yamanaka, M. Nihei, M. Okumura, H. Oshio, K. Yamaguchi
- Journal Title
  
  Polyhedron
  
  Volume : 66 Pages : 97-101
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24000018
[Journal Article] The Nature of chemical bonds of the CaMn4O5 cluster in oxygen evolving complex of photosystem II. Jahn-Teller distortion and its suppression by Ca doping in cubane structures2013
- Author(s)
  K. Yamaguchi, S. Yamanaka, H. Isobe, T. Saito, K. Kanda, Y. Umena, K. Kawakami, J. -R. Shen, N. Kamiya, M. Okumura, H. Nakamura, M. Shoji and Y. Yoshioka
- Journal Title
  
  Internat. J. Quantum Chem.
  
  Volume : 113 Pages : 453-473
- DOI
  10.1002/qua.24280
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22550010, KAKENHI-PROJECT-23550016, KAKENHI-PROJECT-24000018, KAKENHI-PROJECT-24687006, KAKENHI-PROJECT-24750007
[Journal Article] Theory of chemical bonds in metalloenzymes XVIII. Importance of mixed-valence configurations for Mn505, CaMn405 and Ca2Mn305 clusters revealed by UB3LYP computations. A bio-inspired strategy for artificial photosynthesis2013
- Author(s)
  K. Yamaguchi, Y. Kitagawa, H. Isobe, M. Shoji, S. Yamanaka, M. Okumura
- Journal Title
  
  Polyhedron
  
  Volume : 57 Pages : 138-149
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24000018
[Journal Article] Linear response function approach for the boundary problem of QM/MM methods2013
- Author(s)
  K. Ueda, S. Yamanaka, K. Nakata, M. Ehara, M. Okumura, K. Yamaguchi, H. Nakamura
- Journal Title
  
  Int. J. Quant. Chem.
  
  Volume : 113 Pages : 336-341
- DOI
  10.1002/qua.24106
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23550016, KAKENHI-PROJECT-24000018
[Journal Article] Theory of chemical bonds in metalloenzymes XVI. Oxygen activation by high-valent transition metal ions in native and artificial systems2013
- Author(s)
  K. Yamaguchi, M. Shoji, H. Isobe, Y. Kitagawa, S. Yamada, T. Kawakami, S. Yamanaka, M. Okumura
- Journal Title
  
  Polyhedron
  
  Volume : 66 Pages : 228-244
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24000018
[Journal Article] Calculation of magnetic properties and spectroscopic parameters of manganese clusters with density functional theory2012
- Author(s)
  K. Kanda, S. Yamanaka, T. Saito, Y. Kitagawa, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  Progress in Theoretical Chemistry and Physics
  
  Volume : 26 Pages : 449-460
- DOI
  10.1007/978-94-007-5297-9_21
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24000018
[Journal Article] Locality and nonlocality of electronic structures of molecular systems: toward QM/MM and QM/QM approaches2012
- Author(s)
  S. Yamanaka, Y. Yonezawa, K. Nakata, S. Nishihara, M. Okumura, T. Takada, K. Yamaguchi, H. Nakamura
- Journal Title
  
  AIP Conf. Proc.
  
  Volume : 1504 Pages : 916-919
- DOI
  10.1063/1.4771844
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23550016, KAKENHI-PROJECT-24000018
[Journal Article] Vibrational frequency without spin contamination error - Approximately spin projected force constant -2012
- Author(s)
  Y. Kitagwa, T. Saito, Y. Kataoka, Y. Nakanishi, T. Matsui, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  AIP conference proceedings
  
  Volume : 1504 Pages : 879-882
- DOI
  10.1063/1.4771835
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24000018, KAKENHI-PUBLICLY-24108721
[Journal Article] Theory of Chemical Bonds in Metalloenzymes. XVII. Symmetry Breaking in Manganese Cluster Structures and Chameleonic Mechanisms for the O-O Bond Formation of Water Splitting Reaction2012
- Author(s)
  Toru Saito
- Journal Title
  
  Int. J. Quant. Chem.
  
  Volume : 112 Pages : 121-135
- DOI
  10.1002/qua.23255
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-09J01376, KAKENHI-PROJECT-23550016, KAKENHI-PROJECT-24000018
[Journal Article] Electronic and spin structures of the CaMn4O5(H2O)4 cluster in OEC of PSII refined to 1.9Å X-ray resolution2012
- Author(s)
  S. Yamanaka, K. Kanda, T. Saito, Y. Umena, K. Kawakami, J. -R. Shen, N. Kamiya, M. Okumura, H. Nakamura, K. Yamaguchi
- Journal Title
  
  Advances in Quantum Chemistry
  
  Volume : 64 Pages : 121-187
- DOI
  10.1016/b978-0-12-396498-4.00016-8
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23550016, KAKENHI-PROJECT-24000018
[Journal Article] Spin Hamiltonian Models for Artificial and Native Water Splitting Systems Revealed by Hybrid DFT Calculations. Oxygen Activation by High-Valent Mn and Ru Ions2012
- Author(s)
  K. Yamaguchi, S. Yamanaka, H. Isobe, K. Tanaka, N. Ueyama
- Journal Title
  
  Int. J. Quant. Chem.
  
  Volume : 112 Pages : 3849-3866
- DOI
  10.1002/qua.24270
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23550016, KAKENHI-PROJECT-24000018
[Journal Article] Theoretical illumination of water-inserted structures of the CaMn(4)O(5) cluster in the S(2) and S(3) states of oxygen-evolving complex of photosystem II: full geometry optimizations by B3LYP hybrid density functional2012
- Author(s)
  H. Isobe, M. Shoji, S. Yamanaka, Y. Umena, K. Kawakami, N. Kamiya, J.-R. Shen, K. Yamaguchi
- Journal Title
  
  Dalton Trans.
  
  Volume : 41 Pages : 13727-13740
- DOI
  10.1039/c2dt31420g
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23550016, KAKENHI-PROJECT-24000018, KAKENHI-PROJECT-24227002, KAKENHI-PROJECT-24687006, KAKENHI-PLANNED-24107003
[Journal Article] Performance of the coupled cluster and DFT methods for through-space magnetic interactions of nitroxide dimer2012
- Author(s)
  T. Saito, A. Ito, T. Watanabe, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  Chem. Phys. Lett.
  
  Volume : 542 Pages : 19-25
- DOI
  10.1016/j.cplett.2012.05.046
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24000018
[Journal Article] Approximate spin projection for geometry optimization of biradical systems: Case studies of through-space and through-bond systems2012
- Author(s)
  N. Yasuda, Y. Kitagawa, H. Hatake, T. Saito, Y. Kataoka, T. Matsui, T. Kawakami, S. Yamanaka, M.Okumura, K. Yamaguchi
- Journal Title
  
  Progress in Theoretical Chemistry and Physics
  
  Volume : 26 Pages : 345-359
- DOI
  10.1007/978-94-007-5297-9_18
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24000018
[Journal Article] 化学反応における対称性の破れの理論（４）—光合成システムIIの結晶構造とCaMn4O5クラスターの理論計算—2012
- Author(s)
  山口兆、庄司光男、斎藤　徹、磯辺　寛、山中秀介
- Journal Title
  
  豊田研究報告
  
  Volume : 65 Pages : 9-19
- Data Source
  KAKENHI-PROJECT-24000018
[Journal Article] Possible mechanisms of water splitting reaction based on proton and electron release pathways revealed for CaMn_4O_5 cluster of PSII refined to 1.9 Å X-ray resolution2012
- Author(s)
  Toru Saito
- Journal Title
  
  International Journal of Quantum Chemistry
  
  Volume : 112 Pages : 253-276
- DOI
  10.1002/qua.23218
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-09J01376, KAKENHI-PROJECT-10J02491, KAKENHI-PUBLICLY-23104506, KAKENHI-PROJECT-23550016, KAKENHI-PROJECT-24000018
[Journal Article] Density functional study of manganese complexes: protonation effects on geometry and magnetism2012
- Author(s)
  S. Yamanaka, K. Kanda, T. Saito, Y. Kitagawa, T. Kawakami, M. Ehara, M. Okumura, H. Nakamura, K. Yamaguchi
- Journal Title
  
  Progress in Theoretical Chemistry and Physics
  
  Volume : 26 Pages : 461-473
- DOI
  10.1007/978-94-007-5297-9_26
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24000018
[Journal Article] Similarities of artificial photosystems by ruthenium oxo complexes and native water splitting systems2012
- Author(s)
  Koji Tanaka, Hiroshi Isobe, Shusuke Yamanaka, Kizashi Yamaguchi
- Journal Title
  
  Proceedings of the National Academy of Sciences
  
  Volume : 109 Issue : 39 Pages : 15600-15605
- Publisher
  National Academy of Sciences
- DOI
  10.1073/pnas.1120705109
- PMID
  22761310
- ISSN
  0027-8424
- Year and Date
  2012-09-25
- Language
  English
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23550016, KAKENHI-PROJECT-24000018
[Journal Article] Theory of chemical bonds in metalloenzymes-Manganese oxysides clusters in the oxygen evolving center-2012
- Author(s)
  K. Yamaguchi, M. Shoji, T. Saito, H. Isobe, S. Yamada, S. Nishihara, T. Kawakami, Y. Kitagawa, S. Yamanaka, M. Okumura
- Journal Title
  
  AIP Conf. Proc.
  
  Volume : 1504 Pages : 63-79
- DOI
  10.1063/1.4771704
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24000018
[Journal Article] Effectiveness of optimizing geometry for CaMn_4O_5 cluster at 1.9 Å resolved OEC and proposal for oxidation mechanism from S_0 to S_3 states2012
- Author(s)
  T. Ichino, K. Yamaguchi and Y. Yoshioka
- Journal Title
  
  Chem..Lett.
  
  Volume : 41 Pages : 18-20
- DOI
  10.1246/cl.2012.18
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22550010, KAKENHI-PROJECT-24000018
[Journal Article] Structure and Reactivity of the Mixed-Valence CaMn4O5(H2O)4 and CaMn4O4(OH)(H2O)4 Clusters at Oxygen Evolution Complex of Photosystem II. Hybrid DFT (UB3LYP and UBHandHLYP) Calculations2012
- Author(s)
  T.Saito, S.Yamanaka, K.Kanda, H.Isobe, Y.Takano, Y.Shigeta, Y.Umena, K.Kawakami, J.-R.Shen, N.Kamiya, M.Okumura, M.Shoji, Y.Yoshioka, K.Yamaguchi
- Journal Title
  
  Int. J. Quant. Chem.
  
  Volume : 112 Pages : 321-343
- DOI
  10.1002/qua.23261
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-10J02491, KAKENHI-PROJECT-23350064, KAKENHI-PROJECT-23550016, KAKENHI-PROJECT-24000018, KAKENHI-PROJECT-24687006
[Journal Article] Role of perferryl-oxo oxidant in alkane hydroxylation catalyzed by Cytochrome P450: A Hybrid density functional study2012
- Author(s)
  H. Isobe, K. Yamaguchi, M. Okumura, J. Shimada
- Journal Title
  
  J. Phys. Chem.
  
  Volume : 116 Pages : 4713-4730
- DOI
  10.1021/jp211184y
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24000018
[Journal Article] Does B3LYP correctly describe magnetism of manganese complexes with various oxidation numbers and various structural motifs?2012
- Author(s)
  S. Yamanaka, K. kanda, T. Saito, Y. Kitagawa, T. Kawakami, M. Ehara, M. Okumura, H. Nakamura, K. Yamaguchi
- Journal Title
  
  Chemical Physics Letters
  
  Volume : 519-20 Pages : 134-140
- DOI
  10.1016/j.cplett.2011.11.025
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23350064, KAKENHI-PROJECT-23550016, KAKENHI-PROJECT-24000018
[Journal Article] Broken-symmetry natural orbital (BSNO)-Mk-MRCC study on the exchange coupling in the binuclear copper(II) compounds2011
- Author(s)
  T.Saito, M.Okumura, K.Yamaguchi, et al
- Journal Title
  
  CHEMICAL PHYSICS LETTERS
  
  Volume : 505 Pages : 11-15
- DOI
  10.1016/j.cplett.2011.02.018
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014, KAKENHI-PUBLICLY-22108515
[Journal Article] Labile electronic and spin states of the CaMn_4O_5 cluster in the PSII system refined to the 1.9Å X-ray resolution. UB3LYP computational results2011
- Author(s)
  K. Kanda, S. Yamanaka, T. Saito, Y. Umena, K. Kawakami, J. R. Shen, N. Kamiya, M. Okumura, H. Nakamura, K. Yamaguchi
- Journal Title
  
  Chem.Phys.Lett.
  
  Volume : 506 Pages : 98-103
- DOI
  10.1016/j.cplett.2011.02.030
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014, KAKENHI-PROJECT-23550016
[Journal Article] Theoretical studies of host-guest interaction in the cavity of the nanoporous [Rh(2)bza(4)pyz](n) crystal2011
- Author(s)
  T.Kawakami, M.Okumura, K.Yamaguchi, et al
- Journal Title
  
  Polyhedron
  
  Volume : 30 Pages : 3292-3297
- DOI
  10.1016/j.poly.2011.07.021
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014, KAKENHI-PROJECT-23350064
[Journal Article] Electron Conductivity in Modified Models of Artificial Metal-DNA Using Green's Function-Based Elastic Scattering Theory2011
- Author(s)
  T.Saito, M.Okumura, K.Yamaguchi, et al
- Journal Title
  
  SUPRAMOLECULAR CHEMISTRY
  
  Volume : 23 Pages : 83-87
- DOI
  10.1080/10610278.2010.510560
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014, KAKENHI-PUBLICLY-22108515
[Journal Article] Possible Mechanisms for the O-O Bond Formation in Oxygen Evolution Reaction at the CaMn_4O_5(H_2O)_4 Cluster of PSII refined to 1.9Å X-ray Resolution2011
- Author(s)
  S. Yamanaka, H. Isobe, K. Kanda, T. Saito, Y. Umena, K. Kawakami, J. R. Shen, N. Kamiya, M. Okumura, H. Nakamura, K. Yamaguchi
- Journal Title
  
  Chem.Phys.Lett.
  
  Volume : 511 Pages : 138-145
- DOI
  10.1016/j.cplett.2011.06.021
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014, KAKENHI-PROJECT-23550016
[Journal Article] Symmetry and Broken Symmetry in Molecular Orbital Description of Unstable Molecules IV : Comparison between single and multi-reference computational results for antiaromatic molecules2011
- Author(s)
  Toru Saito
- Journal Title
  
  Theoret. Chem. Acc
  
  Volume : 130 Pages : 749-763
- DOI
  10.1007/s00214-011-0941-9
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-09J01376, KAKENHI-PROJECT-21550014, KAKENHI-PUBLICLY-22108515
[Journal Article] Potential Energy Curve for Ring-opening Reactions : Comparison between Broken-Symmetry and Multireference Coupled Cluster Methods2011
- Author(s)
  Toru Saito
- Journal Title
  
  J.Phys.Chem.
  
  Volume : 115 Pages : 5625-5631
- DOI
  10.1021/jp201463h
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-09J01376, KAKENHI-PROJECT-21550014, KAKENHI-PUBLICLY-22108515
[Journal Article] Theoretical studies on the structural and magnetic property of arginase active site2011
- Author(s)
  Y.Kitagawa, M.Okumura, K.Yamaguchi, et al
- Journal Title
  
  SUPRAMOLECULAR CHEMISTRY
  
  Volume : 23 Pages : 22-29
- DOI
  10.1080/10610278.2010.506552
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014, KAKENHI-PUBLICLY-22108515
[Journal Article] Theoretical study on singlet oxygen adsorption onto surface of graphene-like aromatic hydrocarbon molecules2011
- Author(s)
  K.Kinoshita, T.Kawakami, K.Yamaguchi, et al
- Journal Title
  
  Polyhedron
  
  Volume : 30 Pages : 3249-3255
- DOI
  10.1016/j.poly.2011.04.036
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014, KAKENHI-PROJECT-23350064
[Journal Article] Modification of MOF Catalysts by Manipulation of Counter-ions : Experimental and Theoretical Studies of Photochemical Hydrogen Production from Water over Microporous Dirutenium (II,III) Coordination Polymers2011
- Author(s)
  片岡祐介
- Journal Title
  
  Suplamol.Chem.
  
  Volume : 23 Pages : 287-296
- DOI
  10.1080/10610278.2010.527976
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-11J05994, KAKENHI-PROJECT-21550014
[Journal Article] Singlet-triplet Energy Gap for Trimethylenemethane, Oxyallyl Diradical, and Related Species : Single and Multi-reference Computational Results2011
- Author(s)
  Toru Saito
- Journal Title
  
  Theoret. Chem. Acc
  
  Volume : 130 Pages : 739-748
- DOI
  10.1007/s00214-011-0914-z
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-09J01376, KAKENHI-PROJECT-21550014, KAKENHI-PUBLICLY-22108515
[Journal Article] Possible mechanism of water splitting reaction ..2011
- Author(s)
  K.Kanda, T.Saito, K.Yamaguchi, et al
- Journal Title
  
  International Journal of Quantum Chemistry
  
  Volume : 30 Pages : 3256-3261
- DOI
  10.1016/j.poly.2011.04.042
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014, KAKENHI-PROJECT-23550016
[Journal Article] Broken-symmetry Natural Orbital(BANO)-Mk-MRCC Study on the Exchange Coupling in the Bunuclear Copper(II) Compounds2011
- Author(s)
  T. Saito, N. Yasuda, S. Nishihara, S. Yamanaka, Y. Kitagawa, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  Chem. Phys. Lett
  
  Volume : 505 Pages : 11-15
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Unique Structural and Electronic Features of Perferryl-Oxo Oxidant in Cytochrome p-4502011
- Author(s)
  H. Isobe, S. Yamanaka, M. Okumura, K. Yamaguchi, J. Shimada
- Journal Title
  
  J. Phys. Chem
  
  Volume : A115 Pages : 10730-10738
- DOI
  10.1021/jp206004y
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Reinvestigation of the Reaction of Ethylene and Singlet Oxygen by the Approximate Spin Projection Method. Comparison with Multi-reference Coupled-Cluster Calculations2010
- Author(s)
  T. Saito, S. Nishihara, Y. Kataoka, Y. Nakanishi, Y. Kitagawa, T. Kawakami, S. Yamanaka, M. Okumura, K. Yamaguchi
- Journal Title
  
  J. Phys. Chem
  
  Volume : A114 Pages : 7969-7874
- DOI
  10.1021/jp102772v
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Sequence-dependent proton-transfer reaction in stacked GC pair III : the influence of proton transfer to conductivity2010
- Author(s)
  Y.Nakanishi, T.Matsui, Y.Shigeta, K.Yamaguchi, et al
- Journal Title
  
  Int.J.Quant.Chem.
  
  Volume : 110 Pages : 3053-3060
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Theory of Chemical Bonds in Metalloenzymes.XV.Local Singlet and Triplet Diradical Mechanisms for Radical Coupling Reactions in the Oxygen Evolution Complex2010
- Author(s)
  K.Yamaguchi, M.Shoji, amanaka, M.Okumura Y.Kitagawa, T.Saito, Y.Nakanishi, Y.Kataoka, et al
- Journal Title
  
  Int.J.Quant.Chem.
  
  Volume : 110 Pages : 3101-3128
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Multireference Character of 1,3-Dipolar Cycloaddition of Ozone with Ethylene and Acrylonitrile2010
- Author(s)
  T.Saito, S.Nishihara, Y.Kataoka, K.Yamaguchi, et al
- Journal Title
  
  J.Phys.Chem.
  
  Volume : A114 Pages : 12116-12123
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] MkMRCC, APUCC and APUBD approaches to l, n-didehydropolyene diradicals : the nature of through-bond exchange interactions2010
- Author(s)
  T.Saito, S.Nishihara, S.Yamanaka, K.Yamaguchi, et al
- Journal Title
  
  Mol.Phys.
  
  Volume : 19 Pages : 2559-2578
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Theory of Chemical Bonds in Metalloenzymes.XIV.Correspondence between Magnetic Coupling Mode and Radical Coupling Mechanism in Hydroxylations with Methane Monooxygenase and Related Species2010
- Author(s)
  T.Saito, M.Shoji, H.Isobe, S.Yamanaka, K.Yamaguchi, et al
- Journal Title
  
  Int.J.Quant.Chem.
  
  Volume : 110 Pages : 2955-2981
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] A broken-symmetry study on the antomerization of cyclobutadiene.Comparison with UNO- and DNO-MRCC methods2010
- Author(s)
  T.Saito, S.Nishihara, K.Yamaguchi, et al
- Journal Title
  
  Chem.Phys.Lett.
  
  Volume : 498 Pages : 253-258
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] UNO- and ULO-MRCC (Mk), AP-UCC and AP-UBD Approaches to Diradical Systems2010
- Author(s)
  S.Nishihara, S.Yamanaka, , K.Yamaguchi, et al
- Journal Title
  
  Int.J.Quant.Chem.
  
  Volume : 110 Pages : 3015-3026
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Broken-Symmetry法の発展-マンガン酸化物クラスターの水分解酸素発生機構2010
- Author(s)
  Y.Nakanishi, T.Matsui, Y.Shigeta, K.Yamaguchi, et al
- Journal Title
  
  化学同人:化学のブレークスルー(理論化学編)
  
  Volume : 1 Pages : 89-96
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Which Hybrid GGA DFT is Suitable for Cu2O2 Systems if the Spin Contamination Error Is Removed2010
- Author(s)
  T. Saito, Y. Kataoka, Y. Nakanishi, T. Matsui, Y. Kitagawa, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  Chem. Phys
  
  Volume : 368 Pages : 1-6
- DOI
  10.1016/j.chemphys.2009.12.014
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Theory of Chemical Bonds in Metalloenzymes. XV. Local Singlet and Triplet Diradical Mechanisms for Radical Coupling Reactions in the Oxygen Evolution Complex2010
- Author(s)
  K. Yamaguchi, M. Shoji, T. Saito, H. Isobe, S. Nishihara, K. Koizumi, S. Yamada, T. Kawakami, Y. Kitagawa, S. Yamanaka, M. Okumura
- Journal Title
  
  Int. J. Quant. Chem
  
  Volume : 110 Pages : 3101-3128
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Theoretical study on the electronic configurations and nature of chemical bonds of dirodium tetraacete complexes [Rh2(CH3COO)4(L)2(L=H2O, Free) : Broken symmetry approach2010
- Author(s)
  Y.Kitagawa, T.Saito, Y.Nakanishi, Y.Kataoka, K.Yamaguchi, et al
- Journal Title
  
  Bull.Chem.Soc.Jpn.
  
  Volume : 83 Pages : 1481-1488
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Instability in Chemical Bonds : UNO CASCC, Resonating UCC and Approximately Projected UCC Methods to Quasidegenerated Electronic Systems2010
- Author(s)
  S.Yamanaka, S.Nishihara, K.Nakata, K.Yamaguchi, et al
- Journal Title
  
  Recent Progress of Coupled-Cluster Theory (J.Paldus, et al. Eds, Elsevier, Heidelberg)
  
  Volume : 1 Pages : 621-648
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Development of Approximately Spin Projected Energy Derivatives for Biradical Systems2010
- Author(s)
  Y.Kitagawa, T.Saito, Y.Nakanishi, Y.Kataoka, K.Yamaguchi, et al
- Journal Title
  
  Int.J.Quant.Chem.
  
  Volume : 110 Pages : 3053-3060
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Which hybrid GGA DFT is suitable for Cu202 systems if the spin contamination error is removed?2010
- Author(s)
  T.Saito, Y.Kataoka, Y.Nakanishi, M.Okumura, K.Yamaguchi, et al
- Journal Title
  
  Chem.Phys.
  
  Volume : 368 Pages : 1-6
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] MRCC, APUCC and APUBD Calculations of Didehydropolyene Diradicals, The Nature of Through-Bond Effective Exchange Integrals for Diradicals2010
- Author(s)
  S, Nishihara, T. Saito, S. Yamanaka, Y. Kitagawa, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  Mol. Phys
  
  Volume : 19 Pages : 2559-2578
- DOI
  10.1155/2010/908132
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] MRCC, APUCC and APUBD calculations of didehydronated species : comparisonamong calculated through-bond effective exchange integrals for diradicals2010
- Author(s)
  T.Saito, S.Nishihara, S.Yamanaka, K.Yamaguchi, et al
- Journal Title
  
  Mol.Phys.
  
  Volume : 19 Pages : 2533-2541
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Theoretical studies of the effect of orientation of ligands and spin contamination error on the chemical bonding in the Fe02 core in oxymyoglobin2010
- Author(s)
  Y.Kitagawa, T.Saito, Y.Nakanishi, Y.Kataoka, K.Yamaguchi, et al
- Journal Title
  
  J.Mol.Struct.Theochem
  
  Volume : 954 Pages : 98-104
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Resonating Broken-Symmetry Configuration Interaction Approach for Double Exchange Magnetic Systems2009
- Author(s)
  S. Nishihara, S. Yamanaka, K. Kusakabe, K. Nakata, Y. Yonezawa, H. Nakamura, K. Yamaguchi
- Journal Title
  
  J. Phys. Condens. Matter
  
  Volume : 21 Pages : 64227-64227
- DOI
  10.1088/0953-8984/21/6/064227
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] BS DFT and BS HDFT studies of Cr-Cr sextuple bond from the view point of electron correlation effects2009
- Author(s)
  Y.Kitagawa, K.Yamaguchi, et al.
- Journal Title
  
  Int.J.Quant.Chem. 109
  
  Pages : 3315-3324
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Theoretical calculations of effective exchange integrals by spin projected and unprojected broken-symmetry methods II : Cluster models of Jahn-Teller distorted K_2CuF_4 solid2009
- Author(s)
  T, Onishi, K.Yamaguchi
- Journal Title
  
  Polyhedron 28
  
  Pages : 1972-1976
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Approximately spin-projected Hessian for broken symmetry method and stretching frequencies of F_2 and singlet O_22009
- Author(s)
  Y.Kitagawa, K.Yamaguchi, et al.
- Journal Title
  
  Int.J.Quant.Chem. 109
  
  Pages : 3641-3648
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Theory of chemical bonds in metalloenzymes XII : Electronic and spin structures of metallo-oxo and isoelectronic species and spin crossover phenomena in oxygenation reactions2009
- Author(s)
  K.Yamaguchi, et al.
- Journal Title
  
  Polyhedron 28
  
  Pages : 2044-2052
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Symmetry and broken-symmetry in molecular orbital descriptions of unstable molecules 3.The nature of chemical bonds of spin frustrated systems2009
- Author(s)
  T.Kawakami, K.Yamaguchi, et al.
- Journal Title
  
  J.Phys.Chem. A113
  
  Pages : 15281-15297
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Theoretical calculations of the pressure effect for the β-phase of p-NPNN2009
- Author(s)
  M.Okumura, K.Yamaguchi, et al.
- Journal Title
  
  Polyhedron 28
  
  Pages : 1898-1902
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Instability in Chemical Bonds from Broken-Symmetry Single-Reference to Symmetry-Adapted Multireference Approaches to Strongly Correlated Electron Systems2009
- Author(s)
  K.Yamaguchi, et al.
- Journal Title
  
  CP1108, (Americal Institute Phys(AIP)) 1
  
  Pages : 20-29
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Theoretical investigation of thermal decomposition of peroxidized coelenterazines with and without external perturbations2009
- Author(s)
  H.Isobe, K.Yamaguchi, et al.
- Journal Title
  
  J.Phys.Chem. A113
  
  Pages : 15171-15187
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Extended Hartree-Fock theory of chemical reactions.IX.Diradical and perepoxide mechanisms for oxygenations of ethyelene with molecular oxygen and iron-oxo species are revisted.2009
- Author(s)
  K.Yamaguchi, et al.
- Journal Title
  
  Int.J.Quant.Chem. 109
  
  Pages : 3745-3766
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Symmetry and Broken Symmetry in Molecular Orbital Descriptions of Unstable Molecules 3.The Nature of Chemical Bonds of Spin Frustrated Systems2009
- Author(s)
  T. Kawakami, R. Takeda, S. Nishihara, S. Yamanaka, T. Saito, M. Shoji, S. Yamada, Y. Kitagawa, M. Okumura, K. Yamaguchi
- Journal Title
  
  J. Phys. Chem
  
  Volume : A113 Pages : 15281-15297
- DOI
  10.1021/jp905991r
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Theoretical study of magnetic interaction between C_<60> anion radicals2009
- Author(s)
  Y.Kitagawa, K.Yamaguchi, et al.
- Journal Title
  
  Polyhedron 28
  
  Pages : 1750-1753
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Theory of chemical bonds in metalloenzymes XIII : singlet and triplet diradical mechanisms of hydroxylations with ion-oxo species and P450 are revisted2009
- Author(s)
  K.Yamaguchi, et al.
- Journal Title
  
  Int.J.Quant.Chem. 109
  
  Pages : 3723-3744
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Theoretical studies on electronic structures and magnetic interactions of K_4[Pt_2(pop)_4X]・2H_2O(X=Cl, Br)complexes2009
- Author(s)
  Y.Kitagawa, K.Yamaguchi, et al.
- Journal Title
  
  Polyhedron 28
  
  Pages : 1668-1671
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Theoretical calculations of magnetic properties of the α-, β, γ and δ-phases of p-NPNN2009
- Author(s)
  M.Okumura, K.Yamaguchi, et al.
- Journal Title
  
  Polyhedron 28
  
  Pages : 1768-1775
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Quantum dynamic simulations for single molecular magnets using anisotropic spin models2009
- Author(s)
  T.Kawakami, K.Yamaguchi, et al
- Journal Title
  
  Polyhedron 28
  
  Pages : 2092-2096
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Resonating Coupled-Cluster CI Approach to Ion-Radical Systems : Comparison with the unrestricted Coupled-Cluster Approach2009
- Author(s)
  S. Yamanaka, S. Nishihara, K. Nakata, Y. Yonezawa, M. Okumura, T. Takada, H. Nakamura, K. Yamaguchi
- Journal Title
  
  Int. J. Quant. Chem
  
  Volume : 109 Pages : 3811-3818
- DOI
  10.1002/qua.22441
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Hybrid-DFT study on electronic structures of the active site of sweet potato puple acid phosphatase : The oigin of stronger antiferrmagnetic couplings than other purple acid phosphatases2009
- Author(s)
  K.Koizumi, K.Yamaguchi, et al.
- Journal Title
  
  J.Phys.Chem. A113
  
  Pages : 5099-5104
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Estimation of effective exchange integral value of polyradical systems based on the band calculation2009
- Author(s)
  Y.Nakanishi, K.Yamaguchi, et al
- Journal Title
  
  Int.J.Quant.Chem. 109
  
  Pages : 3632-3640
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] A resonating broken symmetry configuration interaction approach for double exchange magnetic systems2009
- Author(s)
  S.Nishihara, K.Yamaguchi, et al.
- Journal Title
  
  J.Phys.Condens.Matter 21
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Electroconductive porous coordination polymer Cu[Cu(pdt)_2]composed of donoar and acceptor building units2009
- Author(s)
  S.Takaishi, K.Yamaguchi, et al.
- Journal Title
  
  Inorg.Chem. 48
  
  Pages : 9048-9050
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Theoretical studies on chemical bonding between Cu(II)and oxygen molecule in type 3 copper proteins2009
- Author(s)
  T.Saito, K.Yamaguchi, et al.
- Journal Title
  
  Int.J.Quant.Chem. 109
  
  Pages : 3649-3658
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Resonating coupled-cluster CI approach to ion-radical systems : Comparison with unrestricted coupled-cluster approach2009
- Author(s)
  S.Yamanaka, K.Yamaguchi, et al.
- Journal Title
  
  Int.J.Quant.Chem. 109
  
  Pages : 3811-3818
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Transition state optimization based on approximate spin-projected(AP)method2009
- Author(s)
  T.Saito, K.Yamaguchi, et al.
- Journal Title
  
  Chem.Phys.Lett. 483
  
  Pages : 168-171
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Theoretical studies on magnetic interactions between Cu(II)ions in salen nucleobases2009
- Author(s)
  Y.Nakanishi, K.Yamaguchi, et al.
- Journal Title
  
  Polyhedron 28
  
  Pages : 1945-1949
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Theoretical studies on magnetic interactions between Cu(II)ions in hydroxypyridone nucleobases2009
- Author(s)
  Y.Nakanishi, K.Yamaguchi, et al.
- Journal Title
  
  Polyhedron 28
  
  Pages : 1714-1717
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Spin contamination error in optimized geometry of singlet carbene(^1A_1) by broken-symmetry method2009
- Author(s)
  Y.Kitagawa, K.Yamaguchi, et al.
- Journal Title
  
  J.Phys.Chem. A113
  
  Pages : 15041-15046
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] A resonating broken-symmetry CI study of cationic states of phenalenyl dimeric compounds2009
- Author(s)
  S.Nishihara, K.Yamaguchi, et al.
- Journal Title
  
  Polyhedron 28
  
  Pages : 1628-1633
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Transition State Optimization Based on Approximate Spin-projected(AP) method2009
- Author(s)
  T. Saito, S. Nishihara, Y. Kataoka, Y. Nakanishi, T. Matsui, Y. Kitagawa, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  Chem. Phys. Lett
  
  Volume : 483 Pages : 168-171
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] N-bands Hubbard models IV. Copmparisons of electron- or hole-doped quatemary oxypictides LaOMPn superconductors with cuprates2008
- Author(s)
  K. Yamaguchi, S. Yamanaka, H. Isobe, M. Hagihara, D. Yamaki, M. Nishihara, Y. Kitagawa, T. Kawakami, M. Okumura
- Journal Title
  
  Int. J. Quant. Chem. 108
  
  Pages : 3016-3041
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18350008
[Journal Article] N-bands Hubbard models IV. Copmparisons of electron- or hole-doped quaternary oxypictides LaOMPn superconductors with cuprates2008
- Author(s)
  K. Yamaguchi
- Journal Title
  
  Int. J. Quant. Chem. 108
  
  Pages : 3016-3041
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18205023
[Journal Article] Theoretical studies on effects of hydrogen bonds attaching to cysteine ligands on 4Fe-4S clusters2008
- Author(s)
  Y. Kitagawa, M. Shoji, T. Saito, Y. Nakanishi, K. Koizumi, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  Jnt. J. Quant. Chem. 108
  
  Pages : 2881-2887
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18350008
[Journal Article] Theoretical studies on the structure and effective exchange integral (Jab) of an active site in oxyhemocyanin (oxyHc) by using approximately spin-projected geometry optimization (AP-opt) method2008
- Author(s)
  T. Saito, Y. Kitagawa, M. Shoji, Y. Nakanishi, M. Ito, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  Chem. Phys. Lett. 456
  
  Pages : 76-79
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18350008
[Journal Article] Theoretical Studies on Electronic Structures and Chemical Indices of the Active Site of Oxygenated and Deoxygenated Hemerythrin2008
- Author(s)
  Y. Takano, H. Isobe, K. Yamaguchi
- Journal Title
  
  Bull. Chem. Soc. Jpn. 81
  
  Pages : 81-102
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18350008
[Journal Article] DFT study for the heterojunction effect in the precious metal clusters2008
- Author(s)
  M. Okumura, M. Kinoshita, H. Yabushita, Y. Kitagwa, T. Kawakami, K. Yamaguchi
- Journal Title
  
  Int. J. Quant. Chem. 108
  
  Pages : 3010-3018
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18350008
[Journal Article] Theoretical studies on the structure and effective exchange integral (J_<ab>)of an active site in oxyhemocyanin (oxyHc) by using approximately spin-projected geometry optimization (AP-opt) method2008
- Author(s)
  T. Saito, Y. Kitagawa, M. Shoji, Y. Nakanishi, M. Ito, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  Chem. Phys. Lett. 456
  
  Pages : 76-79
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18205023
[Journal Article] Theoretical investigation of the magnetic interactions of Ni_9 complexes2008
- Author(s)
  M. Shoji, Y Kitagawa, T . Kawakami, S. Yamanaka, M. Okumura, K. Yamaguchi
- Journal Title
  
  J. phys. Chem A. 112
  
  Pages : 4020-4028
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18350008
[Journal Article] Theory of chemical bonds in metalloenzymes XI. Full geometry optimization and vibration analysis of porphyrin iron-oxo species2008
- Author(s)
  M. Shoji, H. Isobe, T. Saito, Y. Kitagawa, S. Yamanaka, T. Kawakami, M. Okumura. K. Yamaguchi
- Journal Title
  
  Int. J. Quant. Chem. 108
  
  Pages : 2950-2965
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18350008
[Journal Article] Regulation Mechanism of Spin-Orbit Coupling in Charge-Transfer-Induced Luminescence of Imidazopyrazinone Derivatives2008
- Author(s)
  H. Isobe, S. Yamanaka, S. Kuramitsu, K. Yamaguchi
- Journal Title
  
  J. Am. Chem. Soc. 130
  
  Pages : 132-149
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18350008
[Journal Article] Theoretical studies on the structure and effectiveexchange integral (J_<ab>) of an active site in oxyhemocyanin (oxyHc) by using approximately spin-projected geometry optimization (AP-opt) method2008
- Author(s)
  T. Saito, Y. Kitagawa, M. Shoji, Y.Nakanishi, M. Ito, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  Chem. Phys. Lett. 456
  
  Pages : 76-79
- Data Source
  KAKENHI-PROJECT-18350008
[Journal Article] Extended Hartree-Fock theory of chemical reactions. VIII. Hydroxylation reactions of chemial reactions by P4502008
- Author(s)
  H. Isobe, S. Nishihara, M. Shoji, S. Yamanaka, J. Shimada, M. Hagiwara, K. Yamaguchi
- Journal Title
  
  Int. J. Quant. Chem. 108
  
  Pages : 2991-3009
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18350008
[Journal Article] Regulation Mechanism of Spin-Orbit Coupling in Charge-Transfer-Induced Luminescence of Imidazopyrazinone Derivatives2008
- Author(s)
  Hiroshi Isobe, Syusuke Yamanaka, Seiki Kuramitsu, and Kizashi Yamaguchi
- Journal Title
  
  J. Am. Chem. Soc. 130
  
  Pages : 132-149
- Data Source
  KAKENHI-PROJECT-18350008
[Journal Article] Theory of Chemical Bonds in Metalloenzymes. VII. Hybrid-Density Functional Theory Studies on the Electronic Structures of P452008
- Author(s)
  M. Shoii, H. Isobe, T. Saito, H. Yabushita, K. Koizumi, Y. Kitagawa, S. Yamanaka, T. Kawakami, M. Okumura, M. Hagiwara, K. Yamaguchi
- Journal Title
  
  Int. J. Quant. Chem. 108
  
  Pages : 631-650
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18350008
[Journal Article] BS DFT and BS HDFT studies of Cr-Cr sextuple bond from the view point of electron correlation effects2008
- Author(s)
  Y. Kitagawa, Y. Nakanishi, T. Saito, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  Int. J. Quant. Chem., 108 (2008)2888-2895 108
  
  Pages : 2888-2895
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18350008
[Journal Article] Resonating broken symmetry CI approach for ion-radical systems : comparison with UHF, hybrid-DFT and CASSCF-DFT2008
- Author(s)
  S. Nishihara, S. Yamanaka, T. Ukai, K. Nakata, K. Kusakabe, Y. Yonezawa, H. Nakamura, T. Takada, K. Yamaguchi
- Journal Title
  
  Int. J. Quant. Chem. 108
  
  Pages : 2966-2977
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18350008
[Journal Article] Ab initio studies on the zero-field splitting parameters of manganese porphyrin complexes2007
- Author(s)
  R. Takeda, K. Koizumi, M. Shoji, H. Nitta, S. Yamanaka, M. Okumura, K. Yamaguchi
- Journal Title
  
  Polyhedron 26
  
  Pages : 2309-2312
- Data Source
  KAKENHI-PROJECT-18350008
[Journal Article] Assignments of the Mossbauer spectra of an inorganic [8Fe-7S] complex based on the first-principle calculations2007
- Author(s)
  M. Shoji, T. Saito, R. Takeda, Y. Kitagawa, T. Kawakami, S. Yamanaka, M. Okumura, K. Yamaguchi
- Journal Title
  
  Chem. Phys. Lett. 446
  
  Pages : 228-232
- Data Source
  KAKENHI-PROJECT-18350008
[Journal Article] Theoretical study of the change in the magnetism and conductivity of diethylspirobiphenalenyl2007
- Author(s)
  M. Takenaka, T. Taniguchi, T. Kawakami, Y. Kitagawa, M. Okumura, K. Yamaguchi
- Journal Title
  
  Chem. Lett. 36
  
  Pages : 1000-1001
- Data Source
  KAKENHI-PROJECT-18350008
[Journal Article] Theory of chemical bonds in metallo-enzymes VI : Manganese-oxo bonds in the photosynthesis II system2007
- Author(s)
  K. Yamaguchi, S. Yamanaka, H. Isobe, M. Shoji, K. Koizumi, Y. Kitagawa, T. Kawakami, M. Okumura
- Journal Title
  
  Polyhedron 26
  
  Pages : 2216-2224
- Data Source
  KAKENHI-PROJECT-18350008
[Journal Article] Ab initio calculation of the Dzyaloshinskii-Moriya parameters : Spin-orbit GSO-HF, DFT, and CI approaches2007
- Author(s)
  R. Takeda, S. Yamanaka, M. Shoji, K. Yamaguchi
- Journal Title
  
  Int. J. Quant. Chem. 107
  
  Pages : 1328-1334
- Data Source
  KAKENHI-PROJECT-18350008
[Journal Article] N-band hubbard models. III. Boson-fermion and interaction-boson models for high-T-c superconductivity2006
- Author(s)
  K.Yamaguchi et al.
- Journal Title
  
  Int. J. Quant. Chem. 106
  
  Pages : 1052-1075
- Data Source
  KAKENHI-PROJECT-18350008
[Journal Article] Resonating broken-symmetry approach to diradical and polyradicals2006
- Author(s)
  R. Takeda, S. Yamanaka, K. Yamaguchi
- Journal Title
  
  Int J. Quant. Chem. 106
  
  Pages : 3303-3311
- Data Source
  KAKENHI-PROJECT-18350008
[Journal Article] Ab initio Calculations of the Dzyaloshinskiii-Moriya Parameters : Spin-Orbit GSO-HF...2006
- Author(s)
  Takeda, R, Yamanaka, S, Shoji, M, Yamaguchi, K.
- Journal Title
  
  INt. J. Quant. Chem. 107
  
  Pages : 1328-1334
- Data Source
  KAKENHI-PROJECT-18205023
[Journal Article] A general algorithm for calculation of Heisenberg exchange integral J in multispin systems2006
- Author(s)
  M. Shoji, K. Koizumi, Y. Kitagawa, T. Kawakami, S. Yamanaka, M. Okumura, K. Yamaguchi
- Journal Title
  
  Chem. Phys. Lett. 432
  
  Pages : 343-347
- Data Source
  KAKENHI-PROJECT-18350008
[Journal Article] Resonating Broken-Symmetry Approach to Biradicals and Polyradicals.2006
- Author(s)
  Takeda, R., Yamanaka, S., Yamaguchi, K.
- Journal Title
  
  Int. J. Quant. Chem. 106
  
  Pages : 3303-3311
- Data Source
  KAKENHI-PROJECT-18205023
[Journal Article] Hybrid-density functional study of magnetism and ligand control in Ni_9 complexes2006
- Author(s)
  M. Shoji, K. Koizumi, T. Hamamoto, Y. Kitagawa, S. Yamanaka, M. Okumura and K. Yamaguchi
- Journal Title
  
  Chem. Phys. Lett. 421
  
  Pages : 483-487
- Data Source
  KAKENHI-PROJECT-18350008
[Journal Article] N-band hubbard models. III. Boson-fermion and interaction-boson models…2006
- Author(s)
  Yamaguchi, K, Nakano, M, Nagao, H. et al.
- Journal Title
  
  INt. J. Quant. Chem. 106
  
  Pages : 1052-1075
- Data Source
  KAKENHI-PROJECT-18205023
[Journal Article] Spin-orbit coupling of spin-frustrated systems.2005
- Author(s)
  R.Tanaka, S.Yamanaka, K.Yamaguchi
- Journal Title
  
  Int.J.Quantum Chem. 102
  
  Pages : 80-89
- Data Source
  KAKENHI-PROJECT-14204061
[Journal Article] Theory of chemical bonds metalloenzyrmes I : Analytical and hybrid-DFT studies on oxo and hydroxodiiron cores.2004
- Author(s)
  M.Shoji, K.Yamaguchi
- Journal Title
  
  Int.J.Quant.Chem. 100
  
  Pages : 887-906
- Data Source
  KAKENHI-PROJECT-14204061
[Journal Article] Ab initio extended density functional theory for strongly correlated electron systems : fundamental aspects of broken-symmetry approach2004
- Author(s)
  S.Yamanaka, K.Yamaguchi
- Journal Title
  
  Bull.Chem.Soc.Jpn. 77
  
  Pages : 1269-1286
- Data Source
  KAKENHI-PROJECT-14204061
[Journal Article] Fractional occupation number approaches for CAS (2,2) systems based on the second order density2004
- Author(s)
  R.Tanaka, S.Yamanaka, K.Yamaguchi
- Journal Title
  
  Int.J.Quantum Chem. 101
  
  Pages : 658-665
- Data Source
  KAKENHI-PROJECT-14204061
[Journal Article] Theoretical studies on effective exchange integrals using spin correlation function analysis and magnetic effective density functional (MEDF) method2004
- Author(s)
  Y.Kitagawa, K.Yamaguchi
- Journal Title
  
  Int.J.Quant.Chem. 100
  
  Pages : 927-936
- Data Source
  KAKENHI-PROJECT-14204061
[Journal Article] Ab initio functional approach for noncollinear molecular magnetism at multicenter metal clusters.2004
- Author(s)
  S.Yamanaka, K.Yamaguchi et al.
- Journal Title
  
  J.Magn.Magn.Mater. 272-276S
- Data Source
  KAKENHI-PROJECT-14204061
[Journal Article] J-Model for Superconductivity of Triangular, Kagome, and related spin lattice systems2004
- Author(s)
  S.Yamanaka, K.Yamaguchi et al.
- Journal Title
  
  Int.J.Quantum Chem. 100
  
  Pages : 1179-1196
- Data Source
  KAKENHI-PROJECT-14204061
[Journal Article] N-band Hubbard Models II ; Cooperative mechanisms of electron-phonon, electron correlation and many-band effects toward high-Tc superconductors2003
- Author(s)
  K.Yamaguchi
- Journal Title
  
  Int.J.Quant.Chem. 92
  
  Pages : 47-70
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-14204061
[Journal Article] Theoretical studies of molecule-based magnetic conductors2003
- Author(s)
  K.Yamaguchi
- Journal Title
  
  Polyhedron 22
  
  Pages : 2077-2090
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-14204061
[Journal Article] Spin and pseudo spins in theoretical chemistry. A unified view for superposed and entangled quantum systems2003
- Author(s)
  K.Yamaguchi
- Journal Title
  
  Bull.Korea Chem, Soc. 24
  
  Pages : 864-880
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-14204061
[Journal Article] Spin-mediated superconductivity in cuprates, organic conductors and p-d conjugated systems2002
- Author(s)
  K.Yamaguchi
- Journal Title
  
  Coord.Chem.Rev. 226
  
  Pages : 235-249
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-14204061
[Journal Article] Analytical and ab initio studies of effective exchange interactions, polyradical character, unpaired electron density and information entropy in mesoscopic radical clusters2002
- Author(s)
  K.Yamaguchi
- Journal Title
  
  Int.J.Quant, Chem. 90
  
  Pages : 370-385
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-14204061
[Presentation] Reaction mechanisms for the S2 to S3 transition in the oxygen-evolving complex of photosystem Ⅱ2016
- Author(s)
  M. Shoji, H. Isobe, K. Yamaguchi
- Organizer
  AWEST 2016
- Place of Presentation
  Awaji island, Hyogo
- Year and Date
  2016-06-19
- Int'l Joint Research / Invited
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] 光化学系ⅠⅠの部位特異的変異導入による反応中心クロロフィルの電子構造の解明2016
- Author(s)
  長尾遼、山口元気、三富達矢、野口巧
- Organizer
  日本植物生理学会年会
- Place of Presentation
  岩手大学
- Year and Date
  2016-03-18
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] Electronic structure of the chlorophyll dimer P680 modified by site-directed mutation at a nearby amino acid residue in photosystem II2015
- Author(s)
  Motoki Yamaguchi, Ryo Nagao, Takumi Noguchi
- Organizer
  日本生物物理学会年会
- Place of Presentation
  金沢
- Year and Date
  2015-09-13
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] 光化学系ⅠⅠ酸素発生中心のS2->S3状態変化についての理論的解明2015
- Author(s)
  庄司光男、磯部寛、山口兆、重田育照、鷹野優
- Organizer
  新学術領域研究3D 活性サイト科学, 第2回成果報告会
- Place of Presentation
  筑波山京成ホテル
- Year and Date
  2015-09-04
- Description
  【発表確定】
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] Theoretical investigation on the conformation-charge relationship of the photosystem II oxygen evolving complex (PSII-OEC)2014
- Author(s)
  M. Shoji, H. Isobe, S. Yamanaka, J.-R. Shen, K. Yamaguchi
- Organizer
  The 52th Annual Meeting of the Biophysical Society of Japan
- Place of Presentation
  Sapporo Convention Center (Sapporo)
- Year and Date
  2014-09-26
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] 大規模QM/MMによる光合成酸素発生中心の電子状態2014
- Author(s)
  庄司光男, 磯辺寛, 山中秀介, 沈建仁, 山口兆
- Organizer
  日本化学会春年会2014(口頭)
- Place of Presentation
  名古屋大学
- Year and Date
  2014-03-27
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] Theoretical illumination of the proton wire for the CaMn4O5 cluster of photosystem II and elongation of Mn-Mn distances with hydrogen bonding. The UB3LYP geometry optimizations2013
- Author(s)
  K. Yamaguchi, H. Isobe, M. Shoji, S, Yamanaka, a, N. Kamiya, J. –R. Shen,
- Organizer
  The 53rd Sanibel Symposium
- Place of Presentation
  Florida, USA
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] A QM/MM study on the S2 spin state of the oxygen-evolving complex2013
- Author(s)
  M. Shoji, H. Isobe, S. Yamanaka, N. Kamiya,, J. –R. Shen, K. Yamaguchi
- Organizer
  The 5th OCARINA Symposium and 2012 OCARINA Annual International Meeting
- Place of Presentation
  Osaka City University
- Invited
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] PSII におけるCaMn4O5クラスターの理論計算2013
- Author(s)
  磯部寛，庄司光男，山中秀介，梅名泰史，川上恵典，沈建仁神谷信夫，山口兆
- Organizer
  第54回日本植物生理学会年会
- Place of Presentation
  岡山大学
- Invited
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] Theoretical Study of Artificial and Natural Water Oxidation2013
- Author(s)
  H. Isobe, M. Shoji, S. Yamanaka, Y. Umena, K. Kawakami, N. Kamiya, K. Tanaka, J. -R. Shen and K. Yamaguchi
- Organizer
  AWEST2013 (The 1st Awaji International Workshop on Electron Spin Science & Technology : Biological and Materials Science Oriented Applications)
- Place of Presentation
  Awaji, Japan
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] Magneto-structural correlations II. Full geometry optimizations of eight spin configurations of camn4o5 cluster and calculations of magneti interaction parameters in the sl and s3 states of oxygen evolving complex of photosystem II2013
- Author(s)
  H. Isobe, J. -R. Shen, M. Shoji, S. Yamanaka, K. Yamaguchi, Y. Umena, K. Kawakami and N. Kamiya
- Organizer
  The 16th International Congress on Photosynthesis Research
- Place of Presentation
  St. Louis, USA
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] Theoretical investigation on the electronic structures of photosystem II oxygen evolving complex at the S2 state2013
- Author(s)
  ◯M. Shoji, H. Isobe, S. Yamanaka, N. Kamiya, J. -R. Shen, K. Yamaguchi
- Organizer
  1st Awaji International Workshop on "Electron Spin Science & Technology : Biological and Materials Science Oriented Applications" (oral-invited)
- Place of Presentation
  Awaji
- Year and Date
  2013-06-16
- Invited
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] QM/MM法による光合成酸素発生中心のＳ２中間体の電子状態についての理論的研究2013
- Author(s)
  庄司　光男・磯部　寛・山中　秀介・山口　兆・沈　建仁
- Organizer
  日本化学会第９３春季年会
- Place of Presentation
  立命館大学
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] Magneto-structural correlations 1. Magnetic interaction parameters in the S2 state of the oxygen-evolving complex in photosystem II2013
- Author(s)
  H. Isobe, M. Shoji, S. Yamanaka, Y. Umena, K. Kawakami, N. Kamiya, J. -R. Shen, and K. Yamaguchi
- Organizer
  The 16th International Congress on Photosynthesis Research
- Place of Presentation
  St. Louis. USA
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] QM/MM study on the photosystem II oxygen evolving complex at the S1 state2013
- Author(s)
  M. Shoji, H. Isobe, S. Yamanaka, N. Kamiya, J. -R Shen and K. Yamaguchi
- Organizer
  The 16th International Congress on Photosynthesis Research
- Place of Presentation
  St. Louis, USA
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] Ground spin state of the oxygen-evolving complex at the S2 state2012
- Author(s)
  Mitsuo Shoji, Hiroshi Isobe, Shusuke Yamanaka, Jian-Ren Shen, Kizashi Yamaguchi
- Organizer
  Okayama University International Symposium“Structure and Dynamics of Photosynthetic Systems”
- Place of Presentation
  Okayama University
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] Redox Properties of Ruthenium Complexes Containing Quinone Ligands: A Hybrid Density Functional Study2012
- Author(s)
  Hiroshi Isobe, Koji Tanaka, Jian-Ren Shen, Kizashi Yamaguchi
- Organizer
  Okayama University International Symposium“Structure and Dynamics of Photosynthetic Systems”
- Place of Presentation
  Okayama University
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] Electronic and Spin Sates of the CaMn4O5 Cluster at OEC of PSII Refined to 1.9A X-Ray Resolution2011
- Author(s)
  K.Yamaguchi
- Organizer
  International Symposium on Activation of Dioxygen and Homogeneous Catalytic Oxidation
- Place of Presentation
  Okinawa、Japan
- Year and Date
  2011-07-20
- Data Source
  KAKENHI-PROJECT-21550014
[Presentation] Electronic and Spin Sates of the CaMn4O5 Cluster at OEC of PSII Refined to 1.9A X-Ray Resolution2011
- Author(s)
  K. Yamaguchi
- Organizer
  International Symposium on Activation of Dioxygen and Homogeneous Catalytic Oxidation
- Place of Presentation
  Okinawa
- Data Source
  KAKENHI-PROJECT-21550014
[Presentation] Development of Broken Symmetry Methods. Application to the CaMn4O5 Cluster st OEC of PSII Refined to 1.9A X-Ray Resolution2011
- Author(s)
  K.Yamaguchi
- Organizer
  The Seventh Congress of the International Society for Theoretical Chemical Physics (ISTCP-VII)
- Place of Presentation
  Tokyo、Japan
- Year and Date
  2011-09-18
- Data Source
  KAKENHI-PROJECT-21550014
[Presentation] Development of Broken-Symmetry Methods. Application to the CaMn4O5 Cluster st OEC of PSII Refined to 1.9A X-Ray Resolution2011
- Author(s)
  K. Yamaguchi
- Organizer
  The Seventh Congress of the International Society for Theoretical Chemical Physics
- Place of Presentation
  Waseda
- Data Source
  KAKENHI-PROJECT-21550014
[Presentation] First Principle Calculations of Effective Exchange Integrals-Comparison between SR(BS)and MRCC Computational Results2010
- Author(s)
  K.Yamaguchi
- Organizer
  ICCMSE(International Conference of Computational Methods in Science and Engineering)VIII
- Place of Presentation
  Kos(Greece)(招待講演)
- Year and Date
  2010-10-02
- Data Source
  KAKENHI-PROJECT-21550014
[Presentation] First Principle Calculations of Effective Exchange Integrals-Comparison between SR(BS) and MRCC Computational Results2010
- Author(s)
  K. Yamaguchi
- Organizer
  ICCMSE VIII
- Place of Presentation
  Greece
- Data Source
  KAKENHI-PROJECT-21550014
[Presentation] Theory of Molecular Magnetism2009
- Author(s)
  山口兆
- Organizer
  Pre-conference of International Congress of Quantum Chemistry(ICQC XIII)
- Place of Presentation
  Oslo(Norway)
- Year and Date
  2009-06-23
- Data Source
  KAKENHI-PROJECT-21550014
[Presentation] 化学反応における軌道対称性の破れの理論-酸化反応を中心として-2009
- Author(s)
  山口兆
- Organizer
  日本化学会北海道支部夏期講習会
- Place of Presentation
  室蘭高専
- Year and Date
  2009-07-10
- Data Source
  KAKENHI-PROJECT-21550014
[Presentation] 金属酵素における化学結合理論―チトクロムp450鉄オキソ酸化活性種の反応性とスピン状態―2009
- Author(s)
  山口兆
- Organizer
  同志社大学ナノサイエンス研究会
- Place of Presentation
  同志社大学
- Year and Date
  2009-10-30
- Data Source
  KAKENHI-PROJECT-21550014
[Presentation] Theory of Chemical Bonds in Metalloenzymes-Manganese Oxides Clusters in the Oxygen Evolution Center-2009
- Author(s)
  山口兆
- Organizer
  ICCMSE(International conference of computational methods in science and engineering)VII
- Place of Presentation
  Rhodes(Greece)
- Year and Date
  2009-09-30
- Data Source
  KAKENHI-PROJECT-21550014
[Presentation] Instability in Chemical Bonds -from broken-symmetry (BS)single-reference (SR)to symmetry-adapted (SA)multi-reference (MR)approaches to strongly correlated electron systems2008
- Author(s)
  K. Yamaguchi
- Organizer
  2^<nd> Annual Meeting between Concepts in Chemistry and Quantum Chemistry
- Place of Presentation
  Sweden, Valadalen
- Year and Date
  2008-08-27
- Data Source
  KAKENHI-PROJECT-18205023
[Presentation] Second Derivative of Approximately Spin-Projected Energy (AP-hessian) for Diatomic Singlet Diradicals2008
- Author(s)
  Y. Kitagawa, T. Saito, Y. Nakanishi, M. Shoji, K. Koizumi, T. Kawakami, M. Okumura, K. Yamaguchi
- Organizer
  49^<th> Sanibel symposium
- Data Source
  KAKENHI-PROJECT-18350008
[Presentation] Theoretical Studies of Charge- Transfer Luminescence in Molecular and Biomolecular Systems2008
- Author(s)
  K. Yamaguchi
- Organizer
  15^<th> International Symposium on Bio luminescenceand Chemi luminescence
- Place of Presentation
  China, Shanghai
- Year and Date
  2008-05-13
- Data Source
  KAKENHI-PROJECT-18205023
[Presentation] Instability in Chemical Bonds -from broken-symmetry (BS)single-reference (SR) to symmetry-adapted (SA) multi-reference (MR)approaches to strongly correlated electron systems2008
- Author(s)
  K. Yamaguchi, H. Isobe, S. Yamanaka
- Organizer
  International Conference Computational Methods in Science and Engineering (ICCMSE)2008
- Place of Presentation
  Greece, Crete
- Year and Date
  2008-09-26
- Data Source
  KAKENHI-PROJECT-18350008
[Presentation] Instability in Chemical Bonds -from broken-symmetry (BS) single-reference (SR) to symmetry-adapted (SA) multi-reference (MR) approaches to strongly correlated electron systems2008
- Author(s)
  K. Yamaguchi, H. Isobe, S. Yamanaka
- Organizer
  2^<nd> Annual Meeting between Concepts in Chemistry and Quantum Chemistry
- Place of Presentation
  Sweden, Valadalen
- Year and Date
  2008-08-27
- Data Source
  KAKENHI-PROJECT-18350008
[Presentation] Instability in Chemical Bonds -from broken-symmetry (BS)single-reference (SR)to symmetry-adapted (SA)multi-reference (MR)approaches to strongly correlated electron systems2008
- Author(s)
  K. Yamaguchi
- Organizer
  International Conference Computational Methods in Science and Engineering (ICCMSE) 2008
- Place of Presentation
  Greece, Crete
- Year and Date
  2008-09-26
- Data Source
  KAKENHI-PROJECT-18205023
[Presentation] Theoretical Studies of Charge- Transfer Luminescence in Molecular and Biomolecular Systems2008
- Author(s)
  K. Yamaguchi, H. Isobe, S. Yamanaka
- Organizer
  15^<th> International Symposium on Bio luminescenceand Chemi luminescence
- Place of Presentation
  China, Shanghai
- Year and Date
  2008-05-13
- Data Source
  KAKENHI-PROJECT-18350008
[Presentation] Theoretical studies on chemical bonding between Cu(II) and oxygen molecule in type 3 copper proteins2008
- Author(s)
  T. Saito, Y. Nakanishi, Y. Kitagawa, T. Kawakami, M. Okumura, K. Yamaguchi
- Organizer
  49^<th> Sanibel symposium
- Year and Date
  2008-03-01
- Data Source
  KAKENHI-PROJECT-18350008
[Presentation] Multireference density functional study of atomic and molecular magnetic systems2007
- Author(s)
  K. Yamaguchi
- Organizer
  ICCMSE
- Place of Presentation
  Corfu, Greece
- Year and Date
  2007-09-25
- Data Source
  KAKENHI-PROJECT-18350008
[Presentation] Influence of Ionization State of Coeleneterazine on Bioluminescent Activity of Aequorin2006
- Author(s)
  H. Isobe, S. Kuramitsu, K. Yamaguchi
- Organizer
  ICQC
- Place of Presentation
  Kyoto, Japan
- Year and Date
  2006-05-25
- Data Source
  KAKENHI-PROJECT-18350008
[Presentation] Electric structure and reactivity of multicenter manganese oxides in the photosynthesis II systems2006
- Author(s)
  K. Yamaguchi, H. Isobe, S. Yamanaka, K. Nakata, R. Takeda, M. Shoji, K. Koizumi, Y. Kitagawa, T. Kawakami, M. Okumura
- Organizer
  ICQC
- Place of Presentation
  Kyoto
- Year and Date
  2006-05-25
- Data Source
  KAKENHI-PROJECT-18350008
[Presentation] 光合成酸素発生中心(PSII-OEC)の立体構造と電荷状態変化についての理論的研究
- Author(s)
  庄司光男・磯辺寛・山中秀介・沈建仁・山口兆
- Organizer
  第52回日本生物物理学会年会
- Place of Presentation
  札幌
- Year and Date
  2014-09-25 – 2014-09-27
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] Large-Scale QM/MM study on the oxygen-evolving complex in the S1 state of photosystem II
- Author(s)
  Mitsuo Shoji, Hiroshi Isobe, Shusuke Yamanaka, Jian-Ren Shen, Nobuo Kamiya, Kizashi Yamaguchi
- Organizer
  CRC-SU Joint Symposium on Chemical Theory for Complex Systems" Interplay between Theory and Experiments : New Trends in Catalysis"
- Place of Presentation
  Stockholm, Sweden
- Year and Date
  2014-10-30 – 2014-10-31
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] Modified electronic structure of the chlorophyll dimer P680 by site-directed mutation of a nearby amino acid residue in photosystem II
- Author(s)
  Motoki Yamaguchi, Ryo Nagao, Takumi Noguchi
- Organizer
  IGER International Symposium on Science of Molecular Assembly and Biomolecular Systems 2015
- Place of Presentation
  Nagoya University
- Year and Date
  2015-03-26 – 2015-03-27
- Data Source
  KAKENHI-PROJECT-24000018

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YAMAGUCHI KIZASHI 山口 兆

YAMAGUCHI Kizashi 山口 兆

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高分解能・時間分解構造解析による水分解反応の機構解明Ongoing

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Theoretical studies of electronic structure, chemical reaction and function of multi-nuclear transition-metal complexes in biological systemsPrincipal Investigator

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Theoretical studies of magnetic anisotropy and spin chiralityPrincipal Investigator

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Theoretical studies on molecular magnetism and superconductivity with the generalized spin orbital(GSO)Principal Investigator

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Electronic Structures of Assembled Transition Metal ComplexesPrincipal Investigator

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光誘起相転移現象の理論とその材料設計への展開Principal Investigator

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YAMAGUCHI KIZASHI 山口兆

YAMAGUCHI Kizashi 山口兆