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YAMAGUCHI KIZASHI  山口 兆

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YAMAGUCHI Kizashi  山口 兆

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Researcher Number 80029537
External Links
Affiliation (Current) 2022: 大阪大学, 産業科学研究所, 招へい教授
Affiliation (based on the past Project Information) *help 2017 – 2022: 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
2012: 大阪大学, ナノサイエンスデザイン教育研究センター, 招聘教授
2011: 公益財団法人豊田理化学研究所, フェロー
2010: 財団法人豊田理化学研究所, フェロー
2009: Toyota Physical & Chemical Research Institute, フェロー
2007 – 2008: Osaka University, 極限量子科学研究センター, 特任教授
2006: 大阪大学, 理学研究科, 教授
2004: 大阪大学, 理学研究科, 教授
1996 – 2004: Osaka Univ., Graduate School of Science, Professor, 大学院・理学研究科, 教授
1992 – 1995: 大阪大学, 理学部, 教授
1990 – 1991: 北海道大学, 理学部, 教授
1986 – 1989: 大阪大学, 基礎工学部, 助手 Less
Review Section/Research Field
Principal Investigator
物理化学一般 / Physical chemistry / Science and Engineering / Physical chemistry
Except Principal Investigator
Science and Engineering / 構造化学 / 有機化学一般 / Inorganic chemistry / Functional materials/Devices / Biological Sciences … More / Chemistry / 物理化学一般 / Complex systems / Structural biochemistry Less
Keywords
Principal Investigator
有効交換積分 / 高温超伝導 / σホ-ル / πホ-ル / 高スピンイオンラジカル / 開殻分子クラスタ- / 磁気的相互作用 / ハバードモデル / 密度汎関数法 / 一般化スピン軌道(GSO) … More / スピンフラストレーション / 遷移金属酸化物 / ab initio / CASSCF / スピン相関 / ホ-ル / ド-ピング / ポリカルベン / スピン多重度 / スピン積層規則 / スピン分極規則 / 分子間軌道相互作用 / 強磁性 / フエリ磁性 / 強い電子相関系 / 非経験的分子軌道計算 / 新物質相 / 結晶型有機強磁性体 / CASSCF計算 / 高温超伝導酸化物 / ab initio MO / 有機イオンラジカル / 交互積層型CT錯体 / 分離積層型CT錯体 / 生体内遷移金属錯体 / 鉄一イオウクラスタ- / スピンフラストレ-ション / 反強磁性相互作用 / 有機強磁性体 / 量子化学計算 / ハバ-ドモデル / 共鳴ハートリー・フォック / 磁場効果 / スピン動力学 / 分子動力学 / SDW / 共鳴ハートリーフォック法 / 電子相関 / ポーラロン強磁性 / 電子格子相互作用 / ラジカル再結合 / プルシアンブルー / 遷移金属化合物 / 先誘理相転移現象 / ab inition UHF法 / 磁性 / 磁気異方性 / スピンカイラリティ / 単分子磁性体 / カイラル分子磁性体 / 軌道 / スピン / 電荷 / 近似遮蔽 / エネルギー勾配法 / ヘモシアニン / 鉄イオウ錯体 / P450 / ジャロシンスキー-守谷パラメータ / スピン軌道相互作用 / 第一原理計算 / 単分子磁石 / ノンコリニアー磁性 / MnCu二核錯体 / DおよびE値 / ジャロシンスキー・守谷項 / カイラル磁石 / 生体内多核遷移金属錯体 / 電子構造 / 化学反応性 / 機能発現 / 理論的研究 / p. 450 / MMO, OEC, PSII / p-450 / CaMn_4O_5クラスター / OEC / 光合成PSII / 水分解反応 / メタンモノオキシゲネース / 酸素添加反応 / 遷移状態計算 / 光合成活性中心 / 反応機構 / CaMn405クラスター / MRCC / UB3LYP / p450 / ラジカル機構 / 擬縮退電子系 / 不安定分子 / 量子モンテカルロ計算 / ab initio MO 計算 / スピン間有効交換相互作用 / 新規高分子磁性体 / ABINITIO / APUMP / 銅酸素錯体 / UNO-CI / UNO-CASSCF / 周波数依存超分極率 / NLA法 / ポリエン化合物 / UNO‐CI / UNO‐CASSCF / ケイ素化合物 / ゲルマニウム化合物 / UNO CI / UNO CASSCF / hyperpolarizabilities / NLA method / Polyenes / ab initio計算 / 経路積分セントロイド / 量子スピン系 / メゾスコピック系 / K_2NiF_4型磁性体 / 四核クラスター / 量子マスター方程式 / 分子磁性の理論 / 量子トンネル効果 / 光誘起強磁性 / 量子位相ダイナミックス / exchange integrals / ab initio calculation / path integral centroid / quantum spin / mesoscopic system / 強相関電子系 / ノンコリニア磁性 / 分子磁性金属 / 有効交換積分(J_<ab>)値 / 量子化学 / スピン揺らぎ / 有効交換積分(Jab)値 / 一般化スピン軌動(GSO) / 一般化スピン軌道 / GSO HF / GSO DFT / Cr_3,Cr_4クラスター / Mn_4O_4クラスター / generalized spin orbital(GSO) / strong electron correlation / noncollinear magnetism / molecular magnetic metal / effective exchange integral (Jab) / high temperature superconductor / quantum chemistry / spin fluctuation … More
Except Principal Investigator
有機強磁性体 / 理論計算 / 分子磁性 / 光合成 / 光化学系II / 水分解反応 / ラジカル対 / 化学反応の磁場効果 / 磁性理論 / 第一原理分子動力学法 / 化学吸着 / 表面反応機構 / 格子振動の非調和性 / グラファイト / 電子移動 / 反応制御 / 動的挙動 / 有機強磁性 / 電子スピン共鳴 / 集積型金属錯体 / 金属クラスター錯体 / 混合原子価錯体 / 超伝導 / エキシトン / X線自由電子レーザー / X線結晶構造解析 / 生物物理 / 高スピン分子 / 強磁性高分子 / スピンダイナミックス / スピン分極 / σー電子 / πー電子 / 有機伝導体 / 有機磁性体 / 分子関相互作用 / 分子素子 / 高温超伝導体 / 同位元素効果 / 強磁性的分子間相互友用 / ヘキサキスカルベン / 基底三重項カルベン / ラジカルカチオン / 磁場効果 / 炭化水素塩 / 重点領域研究 / 磁性発現機構 / フラーレン / コロイド懸濁液 / スピン整列機構 / 強磁性有機金属錯体 / 有機強磁性金属 / 同位体濃縮 / 多核金属錯体 / π共役ラジカル / スピントンネル / 電子移動系 / 有機超伝導 / エキシトン機構超伝導 / 強磁性金属相 / ホールドープ / 三重項超伝導 / 有機分子性結晶 / 2バンドモデル / キラル磁性体 / キラル磁気構造 / キラルスピンソリトン / キラル螺旋磁気構造 / 電気磁気効果 / 高調波磁化率 / 三次非線形磁化率 / DM相互作用 / キラル磁性 / ジアロシンスキー・モリヤ相互作用 / 不斉磁気光学効果 / キラルヘリカル磁気構造 / キラルコニカル磁気構造 / 分子磁性体 / 加圧下磁性 / 水分解 / 膜タンパク質 / 反応機構 / 結晶構造解析 / 赤外分光法 / 酸素発生 / QM/MM / プロトン共役電子移動 / 量子力学計算 / フーリエ変換赤外分光法 / プロトン移動 / 水素結合ネットワーク / フーリエ変換赤外分析法 / 量子計算 / 密度汎関数法 / 有機金属共役系 / 金属-金属多重結合 / 水素結 / 磁性 / 固体NMR / 分子軌道計算 / 非線形光学 / dπ-pπ相互作用 / 水素結合 / 金属触媒反応制御 / シクロペンタジェニル / シクロペンタジエンル / Conjugated Organometallic System / Metal-Metal Multiple Bond / Hydrogen Bond / Magnetic Property / Solid State NMR / MO calculation / Nonlinear Optical Property / dpi-ppi interaction / 金属クラスター / 超分子 / 錯体集合体 / 分子集合体 / 協同効果 / 多重機能 / polynuclear complexes / cluster complexes / mixed valence / molecular magnet / porous solid / supramolecular complex / molecular conductor / metal complex assemblage / ジラジカル / イミノラジラカルNH(^1Δ、^3Σ^-) / エチルニトレン / 1,2ーH移動 / 1,3ーH移動 / 分子内挿入 / 反応経路 / 遷移状態 / イミノラジカルNH(^3Σ^-) / 1,3ー水素移動反応 / HNOOジラジカル / ヒドロペルオキシニトレン / エネルギー障壁 / イミノラジカルNH(^1△) / 1,3ージラジカル / 挿入反応 / H原子引抜き反応 / 1,2ー水素移動反応 / イミノラジカルNH(【^1△】) / 亜酸化窒素【N_2】O / 量子収率 / ラジカル会合 / エチレンオキシドジラジカルC【H_2】C【H_2】O / 水素原子脱離 / 水素原子移動 / Diradicals / Imino radicals NH(^1delta,^3sigma^-) / Ethylnitrene / 1,2-Hydrogen migration / 1,3-Hydrogen migration / Intramolecular insertion / Reaction paths / 酸素発生反応 / 時間分解構造解析 / 高精度結合クラスター(coupled-cluster; CC)計算法 / 動的構造解析 / 密度行列繰り込み群法(DMRG) / タンパク質 / 蛋白質 / 時分割X線結晶構造解析 / クライオ電顕構造解析 Less
  • Research Projects

    (35 results)
  • Research Products

    (221 results)
  • Co-Researchers

    (80 People)
  •  Elucidation of the mechanisms for light-induced water-splitting and light energy utilization in photosynthesis

    • Principal Investigator
      沈 建仁
    • Project Period (FY)
      2022 – 2026
    • Research Category
      Grant-in-Aid for Specially Promoted Research
    • Review Section
      Science and Engineering
    • Research Institution
      Okayama University
  •  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

    • 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

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All Journal Article Presentation Book

  • [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] UNO(ULO) active space for multireference calculations on classical and quantum computers. Revisit to the iron-sulfur complexes2020

    • Author(s)
      Miyagawa Koichi、Shoji Mitsuo、Isobe Hiroshi、Yamanaka Shusuke、Kawakami Takashi、Okumura Mitsutaka、Yamaguchi Kizashi
    • Journal Title

      Chemical Physics Letters

      Volume: 746 Pages: 137252-137252

    • DOI

      10.1016/j.cplett.2020.137252

    • Peer Reviewed
    • Data Source
      KAKENHI-PLANNED-17H06434, KAKENHI-PUBLICLY-18H05167, KAKENHI-PROJECT-20K05528
  • [Journal Article] Linear Response Functions of Densities and Spin Densities for Systematic Modeling of the QM/MM Approach for Mono- and Poly-Nuclear Transition Metal Systems2019

    • Author(s)
      Kitakawa Colin、Maruyama Tomohiro、Oonari Jinta、Mitsuta Yuki、Kawakami Takashi、Okumura Mitsutaka、Yamaguchi Kizashi、Yamanaka Shusuke
    • Journal Title

      Molecules

      Volume: 24 Pages: 821-821

    • DOI

      10.3390/molecules24040821

    • Peer Reviewed
    • Data Source
      KAKENHI-PLANNED-17H06434, KAKENHI-PROJECT-17K05752
  • [Journal Article] Spin, Valence, and Structural Isomerism in the S3 State of the Oxygen-Evolving Complex of Photosystem II as a Manifestation of Multimetallic Cooperativity2019

    • Author(s)
      Isobe Hiroshi、Shoji Mitsuo、Suzuki Takayoshi、Shen Jian-Ren、Yamaguchi Kizashi
    • Journal Title

      Journal of Chemical Theory and Computation

      Volume: 15 Pages: 2375-2391

    • DOI

      10.1021/acs.jctc.8b01055

    • Peer Reviewed
    • Data Source
      KAKENHI-PUBLICLY-18H05167, KAKENHI-PLANNED-17H06434
  • [Journal Article] Possibility of the right-opened Mn-oxo intermediate (R-oxo (4444)) among all nine intermediates in the S3 state of the oxygen-evolving complex of photosystem II revealed by large-scale QM/MM calculations2019

    • Author(s)
      Shoji Mitsuo、Isobe Hiroshi、Miyagawa Koichi、Yamaguchi Kizashi
    • Journal Title

      Chemical Physics Letters

      Volume: 518 Pages: 81-90

    • DOI

      10.1016/j.chemphys.2018.11.003

    • Peer Reviewed
    • Data Source
      KAKENHI-PLANNED-17H06434, KAKENHI-PUBLICLY-18H05154, KAKENHI-PUBLICLY-18H05167
  • [Journal Article] Domain-based local pair natural orbital CCSD (T) calculations of fourteen different S2 intermediates for water oxidation in the Kok cycle of OEC of PSII. Re-visit to one LS-two HS model for the S2 state2019

    • Author(s)
      Miyagawa K.、Isobe H.、Kawakami T.、Shoji M.、Yamanaka S.、Okumura M.、Nakajima T.、Yamaguchi K.
    • Journal Title

      Chemical Physics Letters

      Volume: 734 Pages: 136731-136731

    • DOI

      10.1016/j.cplett.2019.136731

    • Peer Reviewed
    • Data Source
      KAKENHI-PLANNED-17H06434, KAKENHI-PUBLICLY-18H05154, KAKENHI-PUBLICLY-18H05167
  • [Journal Article] Domain-based local pair natural orbital CCSD (T) calculations of six different S1 structures of oxygen evolving complex of photosystem II. Proposal of multi-intermediate models for the S1 state2019

    • Author(s)
      Miyagawa K.、Kawakami T.、Isobe H.、Shoji M.、Yamanaka S.、Nakatani K.、Okumura M.、Nakajima T.、Yamaguchi K.
    • Journal Title

      Chemical Physics Letters

      Volume: 732 Pages: 136660-136660

    • DOI

      10.1016/j.cplett.2019.136660

    • Peer Reviewed
    • Data Source
      KAKENHI-PLANNED-17H06434, KAKENHI-PUBLICLY-18H05154, KAKENHI-PUBLICLY-18H05167
  • [Journal Article] Theoretical Elucidation of Geometrical Structures of the CaMn4O5 Cluster in Oxygen Evolving Complex of Photosystem II Scope and Applicability of Estimation Formulae of Structural Deformations via the Mixed-Valence and Jahn?Teller Effects2019

    • Author(s)
      Shoji Mitsuo、Isobe Hiroshi、Yamanaka Shusuke、Umena Yasufumi、Kawakami Keisuke、Kamiya Nobuo、Yamaguchi Kizashi
    • Journal Title

      Adv. Q. Chem.

      Volume: 78 Pages: 307-451

    • DOI

      10.1016/bs.aiq.2018.05.003

    • Peer Reviewed
    • Data Source
      KAKENHI-PLANNED-17H06434, KAKENHI-PROJECT-17H03645
  • [Journal Article] An oxyl/oxo mechanism for oxygen-oxygen coupling in PSII revealed by an x-ray free-electron laser2019

    • Author(s)
      Suga M、Akita F、Yamashita K、Nakajima Y、Ueno G、Li H、Yamane T、Hirata K、Umena Y、Yonekura S、Yu L-J、Murakami H、Nomura T、Kimura T、Kubo M、Baba S、Kumasaka T、Tono K、Yabashi M、Isobe H、Yamaguchi K、Yamamoto M、Ago H、Shen J-R
    • Journal Title

      Science

      Volume: 366 Pages: 334-338

    • DOI

      10.1126/science.aax6998

    • Peer Reviewed / Open Access
    • Data Source
      KAKENHI-PROJECT-18K06158, KAKENHI-ORGANIZER-17H06433, KAKENHI-PLANNED-17H06434, KAKENHI-PUBLICLY-18H05167, KAKENHI-PROJECT-16KT0058
  • [Journal Article] UNO DMRG CAS CI calculations of binuclear manganese complex Mn(IV)2O2(NHCHCO2)4: Scope and applicability of Heisenberg model2019

    • Author(s)
      Kawakami Takashi、Miyagawa Koichi、Sharma Sandeep、Saito Toru、Shoji Mitsuo、Yamada Satoru、Yamanaka Shusuke、Okumura Mitsutaka、Nakajima Takahito、Yamaguchi Kizashi
    • Journal Title

      J. Comput. Chem.

      Volume: 40 Pages: 333-341

    • DOI

      10.1002/jcc.25602

    • Peer Reviewed
    • Data Source
      KAKENHI-PLANNED-17H06434, KAKENHI-PROJECT-16K17856
  • [Journal Article] Concerted bond switching mechanism coupled with one-electron transfer for the oxygen-oxygen bond formation in the oxygen-evolving complex of photosystem II2019

    • Author(s)
      Shoji Mitsuo、Isobe Hiroshi、Yamaguchi Kizashi
    • Journal Title

      Chemical Physics Letters

      Volume: 714 Pages: 219-226

    • DOI

      10.1016/j.cplett.2018.10.041

    • Peer Reviewed
    • Data Source
      KAKENHI-PLANNED-17H06434, KAKENHI-PUBLICLY-18H05167, KAKENHI-PROJECT-17H04866
  • [Journal Article] Theoretical and computational investigations of geometrical, electronic and spin structures of the CaMn4OX (X=5,6) cluster in the Kok cycle Si (i=0-3) of oxygen evolving complex of photosystem II2019

    • Author(s)
      Yamaguchi Kizashi、Yamanaka Shusuke、Isobe Hiroshi、Shoji Mitsuo、Miyagawa Kouichi、Nakajima Takahito、Kawakami Takashi、Okumura Mitsutaka
    • Journal Title

      Physiologia Plantarum

      Volume: 166 Pages: 44-59

    • DOI

      10.1111/ppl.12960

    • Peer Reviewed
    • Data Source
      KAKENHI-PLANNED-17H06434, KAKENHI-PUBLICLY-18H05167
  • [Journal Article] Elucidation of the whole Kok cycle for photosynthetic water oxidation by the large-scale quantum mechanics/molecular mechanics calculations: comparison with the experimental results by the recent serial femtosecond crystallography2019

    • Author(s)
      Shoji Mitsuo、Isobe Hiroshi、Shen Jian-Ren、Suga Michihiro、Akita Fusamichi、Miyagawa Koichi、Shigeta Yasuteru、Yamaguchi Kizashi
    • Journal Title

      Chemical Physics Letters

      Volume: 730 Pages: 416-425

    • DOI

      10.1016/j.cplett.2019.06.026

    • Peer Reviewed
    • Data Source
      KAKENHI-PLANNED-17H06434, KAKENHI-PUBLICLY-18H05154, KAKENHI-PUBLICLY-18H05167, KAKENHI-PUBLICLY-19H05047, KAKENHI-PROJECT-17H04866
  • [Journal Article] Concerted mechanism of water insertion and O2 release during the S4 to S0 transition of the oxygen-evolving complex in photosytem II2018

    • Author(s)
      Shoji Mitsuo、Isobe Hiroshi、Shigeta Yasuteru、Nakajima Takahito、Yamaguchi Kizashi
    • Journal Title

      The Journal of Physical Chemistry B

      Volume: 122 Pages: 6491-6502

    • DOI

      10.1021/acs.jpcb.8b03465

    • Peer Reviewed
    • Data Source
      KAKENHI-PLANNED-17H06434, KAKENHI-PUBLICLY-18H05154, KAKENHI-PUBLICLY-18H05167, KAKENHI-PROJECT-17H04866
  • [Journal Article] Approximate Spin Projection for Broken-Symmetry Method and Its Application2018

    • Author(s)
      Kitagawa Yasutaka、Saito Toru、Yamaguchi Kizashi
    • Journal Title

      IntechOpen

      Volume: - Pages: 122-139

    • DOI

      10.5772/intechopen.75726

    • Peer Reviewed / Open Access
    • Data Source
      KAKENHI-PLANNED-17H06434
  • [Journal Article] Relative stability between the manganese hydroxide- and oxo-models for water oxidation by CCSD, DMRG CASCI, CASSCF, CASPT2 and CASDFT methods ; Importance of static and dynamical electron correlation effects for OEC of PSII2018

    • Author(s)
      Kawakami, T. ; Miyagawa, K. ; Isobe, H. ; Shoji, M. ; Yamanaka, S. ; Katouda, M. ; Nakajima, T. ; Nakatani, K. ; Okumura, M. ; Yamaguchi, K.
    • Journal Title

      Chem. Phys. Lett.

      Volume: 705 Pages: 85-91

    • DOI

      10.1016/j.cplett.2018.05.046

    • Peer Reviewed
    • Data Source
      KAKENHI-PLANNED-17H06434, KAKENHI-PUBLICLY-18H05167, KAKENHI-PROJECT-26000007
  • [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)
      Shoji Mitsuo、Isobe Hiroshi、Tanaka Ayako、Fukushima Yoshimasa、Kawakami Keisuke、Umena Yasufumi、Kamiya Nobuo、Nakajima Takahito、Yamaguchi Kizashi
    • Journal Title

      ChemPhotoChem

      Volume: 2 Pages: 257-270

    • DOI

      10.1002/cptc.201700162

    • Peer Reviewed / Open Access
    • Data Source
      KAKENHI-PROJECT-16KT0058, KAKENHI-PROJECT-24227002, KAKENHI-PROJECT-15H05588, KAKENHI-PLANNED-17H06434
  • [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, KAKENHI-PUBLICLY-18H05167
  • [Journal Article] Development of approximate spin projection method and its application for elucidation of electronic structures, molecular structures and physical properties of polynuclear metal complexes2018

    • Author(s)
      Kitagawa Yasutaka、Saito Toru、Yamaguchi Kizashi
    • Journal Title

      Bulletin of Japan Society of Coordination Chemistry

      Volume: 71 Issue: 0 Pages: 57-68

    • DOI

      10.4019/bjscc.71.57

    • NAID

      130007438867

    • ISSN
      1882-6954, 1883-1737
    • Language
      Japanese
    • Peer Reviewed / Open Access
    • Data Source
      KAKENHI-PLANNED-17H06434, KAKENHI-PROJECT-16K17856
  • [Journal Article] Probing structure-function relationships in early events in photosynthesis using a chimeric photocomplex2017

    • Author(s)
      Nagashima K. V. P., Sasaki M., Hashimoto K., Takaichi S., Nagashima S., Yu L. -J., Abe Y., Gotou K., Kawakami T., Takenouchi, M. Shibuya Y., Yamaguchi A., Ohno T., Shen J. -R., Inoue K., Madigan M., Kimura Y., Wang-Otomo Z. -Y.
    • Journal Title

      Proc. Natl. Acad. Sci. USA.

      Volume: 114 Pages: 10906-10911

    • DOI

      10.1073/pnas.1703584114

    • Peer Reviewed / Int'l Joint Research
    • 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

    • Peer Reviewed / Int'l Joint Research
    • 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 structures2017

    • Author(s)
      M. Shoji, H. Isobe, T. Nakajima, Y. Shigeta, M. Suga, F. Akita, J-R. Shen, K. Yamaguchi
    • Journal Title

      faraday discussions

      Volume: 198 Pages: 83-106

    • DOI

      10.1039/c6fd00230g

    • Description
      【掲載確定】 印刷中
    • Peer Reviewed / Acknowledgement Compliant / Open Access / Int'l Joint Research
    • 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
    • Peer Reviewed / Int'l Joint Research
    • Data Source
      KAKENHI-PROJECT-24000018
  • [Journal Article] QM/MM Study of the S2 to S3 Transition Reaction in the Oxygen-Evolving Complex of Photosystem II2016

    • Author(s)
      M. Shoji, H. Isobe, K. Yamaguchi
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: 18 Pages: 11330-11340

    • DOI

      10.1039/c5cp07226c

    • Peer Reviewed / Acknowledgement Compliant
    • 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 CaMn405 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

    • Peer Reviewed / Acknowledgement Compliant
    • 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

    • Peer Reviewed / Open Access
    • 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

    • Peer Reviewed / Open Access
    • 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

      International Journal of Quantum Chemistry

      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

      International Journal of Quantum Chemistry

      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] 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

      Advances in Quantum Chemistry

      Volume: 112 Pages: 121-187

    • 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] 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] 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] 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] 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] 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] 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] 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

      Proc. Natl. Acad. Sci.

      Volume: 109 Pages: 15600-15605

    • DOI

      10.1073/pnas.1120705109

    • NAID

      120004874014

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-23550016, KAKENHI-PROJECT-24000018
  • [Journal Article] Effectiveness of Optimizing Geometry for CaMn4O5 Cluster at 1.9 .ANGS. Resolved OEC and Proposal for Oxidation Mechanism from S0 to S3 States2012

    • Author(s)
      T. Ichino, K. Yamaguchi and Y. Yoshioka
    • Journal Title

      Chemistry Letters

      Volume: 41 Issue: 1 Pages: 18-20

    • DOI

      10.1246/cl.2012.18

    • NAID

      130004426307

    • ISSN
      0366-7022, 1348-0715
    • Language
      English
    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-22550010, KAKENHI-PROJECT-24000018
  • [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] 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

      Chem. Phys. Lett.

      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] 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] 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

      Chemical Physics Letters

      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] 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] 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] 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

      Chemical Physics Letters

      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] 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: 22-28

    • 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] Potential Energy Curve for Ring-opening Reactions : Comparison between Broken-Symmetry and Multireference Coupled Cluster Methods2011

    • Author(s)
      Toru Saito
    • Journal Title

      JOURNAL OF PHYSICAL CHEMISTRY A

      Volume: 115 Pages: 5625-5631

    • DOI

      10.1021/jp201463h

    • Peer Reviewed
    • Data Source
      KAKENHI-PROJECT-09J01376, KAKENHI-PROJECT-21550014, KAKENHI-PUBLICLY-22108515
  • [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

      THEORETICAL CHEMISTRY ACCOUNTS

      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: 253-276

    • 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] 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

      THEORETICAL CHEMISTRY ACCOUNTS

      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] 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

    • NAID

      10020139464

    • 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] 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] 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] 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

    • NAID

      10019744092

    • 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] Theoretical Evaluation of Relative Energy Difference between Fourteen Different S2 intermediates by High Accuracy DLPNO CCSD(T) Methods2019

    • Author(s)
      Takashi Kawakami,Koichi Miyagawa, Hiroshi Isobe, Mitsuo Shoji, Shusuke Yamanaka, Mitsutaka Okumura, Takahito Nakajima, Kizashi Yamaguchi
    • Organizer
      3rd International Solar Fuels Conference (ISF-3) and International Conference on Artificial Photosynthesis-2019 (ICARP2019)
    • Data Source
      KAKENHI-PLANNED-17H06434
  • [Presentation] Theoretical Evaluation of Relative Energy Difference among Different S3 intermediates by hybrid DFT and DLPNO-CCSD(T) Methods2019

    • Author(s)
      Kizashi Yamaguchi ,Takashi Kawakami,Koichi Miyagawa, Hiroshi Isobe, Mitsuo Shoji, Shusuke Yamanaka, Mitsutaka Okumura, Takahito Nakajima
    • Organizer
      3rd International Solar Fuels Conference (ISF-3) and International Conference on Artificial Photosynthesis-2019 (ICARP2019)
    • Data Source
      KAKENHI-PLANNED-17H06434
  • [Presentation] Electronic structures of CaMn4O5 cluster on oxygen evolving complex of photosystem II Theoretical calculations by LPNO-CC methods in the S2 state of the Kok cycle2019

    • Author(s)
      Takashi Kawakami,Koichi Miyagawa, Hiroshi Isobe, Mitsuo Shoji, Shusuke Yamanaka, Mitsutaka Okumura, Takahito Nakajima, Kizashi Yamaguchi
    • Organizer
      60th Sanibel Symposium
    • Data Source
      KAKENHI-PLANNED-17H06434
  • [Presentation] Domain-based local pair natural orbital CCSD(T) calculations of all different S2 structures of oxygen evolving complex of photosystem II2019

    • Author(s)
      T. Kawakami, K. Miyagawa, Y. Suzuki, H. Isobe, M. Shoji, S. Yamanaka, M. Okumura, K. Nakatani, T. Nakajima, K. Yamaguchi
    • Organizer
      9th MQM (Molecular Quantum Mechanics) Conference
    • Int'l Joint Research
    • Data Source
      KAKENHI-PLANNED-17H06434
  • [Presentation] Large-scale QM/MM calculations of the CaMn4O5 cluster in the S3 state of oxygen evolving complex of photosystem II2018

    • Author(s)
      Kizashi Yamaguchi, Mitsuo Shoji, Hiroshi Isobe, Michi Suga, Fusamichi Akita, Jian-Ren Shen and Takahito Nakajima
    • Organizer
      The 1st European Congress on Photosynthesis Research ePS-1
    • Int'l Joint Research
    • Data Source
      KAKENHI-PLANNED-17H06434
  • [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
    • Invited / Int'l Joint Research
    • 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
      International Conference of Computational Methods in Science and Engineering (ICCMSE2007)(招待講演)
    • Place of Presentation
      Corfu, Greece
    • Year and Date
      2007-09-25
    • 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] Magneto-structural correlation on the CaMn405 cluster in the oxygen-evolving complex 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] 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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