Sakaki Shigeyoshi 榊茂好

… Alternative Names

SAKAKI Shigeyoshi 榊茂好

榊茂好サカキシゲヨシ

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Researcher Number	20094013
Other IDs
External Links
Affiliation (Current)	2025: 京都大学, 高等研究院, 特定教授
Affiliation (based on the past Project Information) *help	2021: 京都大学, 実験と理論計算科学のインタープレイによる触媒・電池の元素戦略研究拠点ユニット, 研究員 2011 – 2020: 京都大学, 福井謙一記念研究センター, 研究員 2010: 京都大学, 工学(系)研究科(研究院), 教授 2010: 京都大学, 物質-細胞統合システム拠点, 研究員 2008 – 2010: Kyoto University, 大学院・工学研究科, 教授 … More 2002 – 2009: 京都大学, 工学研究科, 教授 2001: 九州大学, 有機化学基礎研究センター, 教授 1990 – 2001: 熊本大学, 工学部, 教授 1997: 熊本大学, 工学部・応用化学科, 教授 1988: 熊本大学, 工学部, 助教授 1986: 熊本大, 工学部, 助教授 Less
Review Section/Research Field	Principal Investigator Physical chemistry / Science and Engineering / 無機・錯塩・放射化学 / Inorganic chemistry / Physical chemistry / Science and Engineering / 工業物理化学 / Chemistry / Science and Engineering / Nanostructural science / 触媒・化学プロセス … More Except Principal Investigator … More 工業物理化学 / Basic Section 33020:Synthetic organic chemistry-related / Transition State Control / Synthetic chemistry / 構造化学 / 触媒・化学プロセス Less
Keywords	Principal Investigator 遷移金属錯体 / 電子状態理論 / 反応機構 / 結合性 / 触媒作用 / 構造 / 複合電子系 / 電子相関効果 / 理論計算 / 触媒反応機構 … More / 励起状態 / 理論化学 / 遷移金属元素 / 電子移動反応 / 理論的研究 / 錯体触媒反応 / 光不斉合成反応 / キラル銅(I)錯体 / 計算化学 / 反応性 / 分子物性 / 電子状態計算 / 電子状態 / 機能制御 / 反応制御 / 分子構造 / 電子状態制御 / ヘテロ元素 / 光反応 / agostic相互作用 / 反応経路探索 / 反応経路 / 白金錯体 / 結晶効果 / 分子性固体 / 超分子化学 / 触媒化学プロセス / 複合分子 / Electron correlation effects / Structure / Bonding Nature / Reaction Mechanism / Transition Metal Complexes / Electronic Structure Theory / 遷移状態 / σ結合活性化 / メタセシス / 二酸化炭素固定化反応 / 触媒サイクル / Marcus theory / Photoasymmetric synthesis / Chiral Copper (I) complex / Chiral ruthenium (II) bipyridine complex / エネルギー移動反応 / コバルト錯体 / 立体選択反応 / パルスラジオリシス / 立体選択的光還元反応 / ルテニウム(II)錯体 / 銅(I)錯体 / マーカス理論 / 光不斉合成 / レーザーフラッシュホトリシス / Reaction mechanism / 溶媒効果 / 発光スペクトル / 化学反応 / 分子機能 / 反応過程 / 分子理論 / 超原子価結合 / 高周期典型元素 / 触媒反応 / 実在系 / 配位結合 / 溶媒和理論 / 金属間結合 / シリレン架橋錯体 / 2中心3電子結合 / 多元素複合環状化合物 / 二核金属錯体 / ヒドロシリル化反応 / 無輻射遷移 / 時間依存密度汎関数 / 発光材料 / 燐光 / 機能性分子 / 光励起状態 / 発光性錯体 / 光化学 / 状態間交差 / りん光 / 立体選択性 / 均一系触媒 / 生体触媒 / QM/MM法 / 鉄触媒 / 選択的酸化過程 / 励起・発光スペクトル / 分子性結晶 / 多核錯体 / ｄ電子 / 触媒・化学プロセス / 理論計算化学 / 有機金属錯体 / 化学結合 / 有機化学 / ヘテロ元素化合物 / 小分子活性化 / 触媒 / Physical properties / Shift operator / スピンクロスオーバー / ポテンシャル面 / スピン転移 / 電子状熊理論 / Function control / Reaction control / シスプラテイン / 混合原子価錯体 / Electronic structure / Reactivity / Geometry / Reactivity control / Bonding nature / Transition-metal complexes / Theoretical study / ルテニウム錯体 / ロジウム錯体 / パラジウム錯体 / トランスメタル化反応 / 後周期遷移金属錯体 / 前周期遷移金属錯体 / シリル錯体 / 動的挙動 / 遷移状 / 物性制御 / 理論研究 / 動的遷移金属錯体 / 電子構造 / 反応性制御 / transition metal complexes / complex electron system / carbon dioxide fixation / C-H bond activation / catalysis by metal complex / reaction mechanism / catalytic cycle / electronic structure calculation / 酸化的付加 / ヘテロリテイック活性化 / πアリル錯体 / 有機ホウ素分子 / 14族元素分子 / 金属-ホウ素結合 / Ab initio計算 / シグマ結合活性化反応 / シラノン / ヒトロシリル化反応 / 遷移金属錯体触媒 / C-H結合活性化 / Chiral viologen / Laser Flush Photolysis / Photoderacemization / Stereoselective photoreduction / 光学活性ビピリジン / 逆ラセミ化反応 / キラルルテニウム(II)光増感剤 / キラル銅(I)光増感剤 / キラルルテニウム(II)ビピリジン / キラルビオローゲン / 光デラセミ化反応 / 不斉光還元 / キラルルテニウム(II)ビビリジン / Mechanics Study / Molecular / Photoasymmetric reduction / Laser Flash Photolysis / Pulse radiolysis / キラル光増感剤 / 光還元反応 / エネルギー移動 / ZINDO計算 / ab initioMO計算 / 静的消光反応 / 立体選択的光還元 / キラルコバルト錯体 / キラル銅(I)ビピリジン錯体 / キラルルテニウム(II)錯体 / 分子力場計算 / 光不斉還元 / パラスラジオリシス / キラルルテニウム(II)ピピリジン / Photoinduced electron transfer / Solvent effects / Excited state lifetime / Photo-asymmetric synthesis / Cobalt (III) Complex / Photo-asymmetric reduction / Chiral Copper (I) Complex / 光誘起電子移動反応 / 励起状態寿命 / コバルト(III)錯体 / 不斉光還元反応 / Iron porphyrin complex / cyclopropanation Catalytic / complex Iron gable porphyrin / Hydrogenation catalysis / Reduction catalysis / Metalloporphyrin complex / 亜硝酸還元酵素モデル反応 / α,β不飽和エステル却元触媒反応 / ニトロベンゼン還元触媒反応 / 屋根型架橋ポルフィリン2核錯体 / 鉄ポルフィリン錯体 / 触媒的シクロプロパン化反応 / 屋根型架橋ポルフィリン2核金属錯体 / 水素化触媒作用 / 還元触媒作用 / 金属ポルフィリン錯体 / ナノ分子系 / d電子系 / 多核金属錯体 / d-電子系 / 高精度大規模電子状態法 / 多核遷移金属錯体 / ｄ電子系 / 高精度大規模電子状態計算法 / 高周期典型元素化合物 / 遷移金属化合物 / d電子 / キラル銅錯体 / 不斉エポキシ化反応 / 酸素添加酵素モデル / オレフィンのエポキシ化反応 / 銅錯体 / 基質立体選択 / チトクロムC / キラル遷移金属錯体 / 励記状態 / 物性 / 量子化学 / 分子動力学シミュレーション / ダイナミクス / 統計力学 / リアル系 / 金属酵素 / 高精度化 / 分子動力学 / 金属酵素反応 / 反応動力学 / 分子動力学法 / 分子集合系 / ダイナミックス / 酸素活性化 / カリックスフィリン / 反応理論 / 大規模電子状態計算 / 遷移金属 / π共役分子 / フラーレン / スマネン / コラニュレン / フラーレン錯体 / 分子動力学計算 / ポストハートリーフォック法 / 密度汎関数理論 / 柔軟分子系 / 化学反応理論 / 統計理論 / 含ケイ素三員環錯体 / ジルコニウム錯体 / ケイ素三重結合 / シリル架橋構造 / 白金Z核錯体 / パラジウムZ核錯体 / 酵素モデル反応 / 亜鉛ポルフィリン / 牛血清アルブミン / 生体タンパク / B-B結合 / 遷移状態構造 / ab initio MO法 / 還元脱離反応 / 挿入反応 / 酸化的付加反応 / トランス効果 / 白金ヒドロシリル錯体 / エチレン挿入反応 … More Except Principal Investigator Metal Cluster / 金属錯体 / 金属クラスター / SAC / 電子構造理論 / 軌道相互作用 / 触媒作用 / 遷移状態構造 / 分子軌道法 / 遷移金属錯体 / 反応制御 / 計算化学 / 不均一系触媒 / 均一系触媒 / 糖類 / グリセロール / ルテニウム / イリジウム / 触媒 / 脱水素化 / 水素 / 金属協働触媒 / トランスメタル化反応 / 銅 / 水素化カップリング / コバルト / パラジウム / 協働触媒反応 / アリルアリール化 / アルケン / クロスカップリング / 協働触媒 / トランスメタル化 / Transmetallation / Insertion / Reductive elimination / Oxidative addition / Chalcogen atoms / Group 14 elements / Boron / Main group element-transition metal bond / ジボリル化反応 / ジシリル化反応 / ボリル錯体 / ゲルミル錯体 / シリル錯体 / ヒドロシリル化反応 / スルフィド錯体 / ジボリル錯体 / シリレン錯体 / ジシリル錯体 / 錯体 / 遷移金属 / イオウ / リン / スズ / ゲルマニウム / ケイ素 / ボウ素 / 金属間移動反応 / 挿入反応 / 還元的脱離反応 / 酸化的付加反応 / カルコゲン元素 / 14族元素 / ホウ素 / 典型元素-遷移金属間結合 / metal complexes / optical activity / facial selectivities / chemical reactivities / transition structures / reaction intermediates / electronic structure theory / molecular orbital theory / 付加環化反応 / キラリティー / 反応性評価 / 電子構造 / 光学活性 / 面選択性 / 化学反応性 / 反応中間体 / Coordinative Unsaturation / Trinuclear Complex / Dinuclear Complex / Polyhydride Complex / Reaction Field / 炭素-イオウ結合活性化 / 二酸化炭素の固定化 / 多核錯体 / 配位不飽和 / 金属錯体反応場 / 配位不飽和種 / クラスター / 三核錯体 / 二核錯体 / ポリヒドリド錯体 / 錯体反応場 / Metal Complex / MRMP method / SAC-CI method / Catalytic Reaction / Excited state / Chemical Reaction / Quantum Chemistry / ポテンシャルエネルギー曲面 / ab initio MO / 摂動論 / ポテンシャルエネルギー面 / 光解離反応 / 金属錯体反応 / エネルギー微分法 / 励起分子 / 電子相関 / 多電子理論 / 電子状態理論 / MRMP法 / SAC-CI法 / 触媒反応 / 励起状態 / 化学反応 / 量子化学 / Polymers / Transition Metal Complexes / Solvent Effect / Reaction Dynamics / Transition Structures / Potential Surfaces / MO Theory / Theory of Reactions / 化学反応性理論 / 励起分子の電子構造 / 遷移金属錯体触媒 / 軌道相互作用理論 / 反応の遷移状態 / 反応設計 / イオンチャネル / ファンデルワ-ルス錯体 / 電子構造論 / 素反応過程 / 非経験的分子軌道法 / 高分子 / 遷移金属化合物 / 溶媒効果 / 反応動力学 / ポテンシャル面 / 化学反応理論 / Cell membrane model / Polypeptide / In situ spectroelectrochemical technique / Functional modified electrode / Electron transfer reaction / Ferredoxin / Myoglobin / Cytochrome c / 呼吸鎖モデル / ダイナミクス / 構造変化 / 分光電気化学 / タンパク質 / 電気化学酵素触媒反応 / ポリーLーリジン / Inーsitu測定 / 分光電気化学法 / 電子移動反応 / 細胞膜モデル / ポリペプチド / In situ分光電気化学法 / 機能性修飾電極 / 電子移動反応制御 / フェレドキシン / ミオグロビン / チトクロムc / 相対論的量子化学 / 凝縮系 / 巨大分子系 / 生命量子論 / 理論精密分光学 / シュレーディンガー方程式の厳密解 / 化学原理 / 特定領域研究 / 分子物理化学 / 分子設計 / 分子論 / 酸素活性種 Less

Development of catalytic reactions towards a realization of a hydrogen society
- Principal Investigator
  
  Fujita Ken-ichi
- Project Period (FY)
  2019 – 2021
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Review Section
  
  Basic Section 33020:Synthetic organic chemistry-related
- Research Institution
  Kyoto University
Theoretical Study of Flexibility and function of Molecular Crystal by Transition Metal CompoundPrincipal Investigator
- Principal Investigator
  
  榊茂好
- Project Period (FY)
  2018 – 2019
- Research Category
  
  Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
- Research Institution
  Kyoto University
Development of Reactions by Cooperative Transition-Metal Catalysis Based on Controlling Transition State of Transmetallations
- Principal Investigator
  
  Semba Kazuhiko
- Project Period (FY)
  2017 – 2020
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Research Field
  
  Transition State Control
- Research Institution
  Kyoto University
Preventing Mechanism of Luminescence of Photo-Functional Molecules: Theoretical StudyPrincipal Investigator
- Principal Investigator
  
  榊茂好
- Project Period (FY)
  2016 – 2018
- Research Category
  
  Grant-in-Aid for JSPS Fellows
- Research Field
  
  Physical chemistry
- Research Institution
  Kyoto University
金属間多重結合錯体のδ型ｄ軌道による感応性発現メカニズムと触媒作用の理論研究Principal Investigator
- Principal Investigator
  
  榊茂好
- Project Period (FY)
  2015 – 2016
- Research Category
  
  Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
- Review Section
  
  Science and Engineering
- Research Institution
  Kyoto University
Electronic Structure Control, Geometry, Property, and Reaction of Complex systems Donsisting of Transition Metal Element: Theoretical studyPrincipal Investigator
- Principal Investigator
  
  Sakaki Shigeyoshi
- Project Period (FY)
  2015 – 2017
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  Physical chemistry
- Research Institution
  Kyoto University
合成キラル金属ポルフィリンの反応機構と選択性の計算化学による研究Principal Investigator
- Principal Investigator
  
  榊茂好, 諸熊奎治
- Project Period (FY)
  2014 – 2016
- Research Category
  
  Grant-in-Aid for JSPS Fellows
- Research Field
  
  Physical chemistry
- Research Institution
  Kyoto University
Theoretical Study of Complex Electronic Systems Including d Electron : Fundamental Understanding and Prediction by New Electronic Structure Calculation Method for Large SystemsPrincipal Investigator
- Principal Investigator
  
  SAKAKI Shigeyoshi
- Project Period (FY)
  2010 – 2014
- Research Category
  
  Grant-in-Aid for Specially Promoted Research
- Review Section
  
  Science and Engineering
  Chemistry
- Research Institution
  Kyoto University
金属錯体の高精度大規模理論計算法の開発-反応と物性の微視的理解と制御Principal Investigator
- Principal Investigator
  
  榊茂好
- Project Period (FY)
  2009 – 2011
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  Physical chemistry
- Research Institution
  Kyoto University
Theoretical Study of Complex Systems including Transition Metal ElementsPrincipal Investigator
- Principal Investigator
  
  SAKAKI Shigeyoshi
- Project Period (FY)
  2006 – 2009
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Review Section
  
  Science and Engineering
- Research Institution
  Kyoto University
Molecular Theory for Real SystemPrincipal Investigator
- Principal Investigator
  
  SAKAKI Shigeyoshi
- Project Period (FY)
  2006 – 2010
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Review Section
  
  Science and Engineering
- Research Institution
  Kyoto University
Theoretical Study of Flexible Molecular Systems Possessing Complexed Electronic Structure tOWARDS Reaction Design and ControlPrincipal Investigator
- Principal Investigator
  
  SAKAKI Shigeyoshi
- Project Period (FY)
  2006 – 2007
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  Physical chemistry
- Research Institution
  Kyoto University
金属錯体の配位によるフラーレンやカーボンナノチューブなどの電子状態制御Principal Investigator
- Principal Investigator
  
  榊茂好
- Project Period (FY)
  2005 – 2006
- Research Category
  
  Grant-in-Aid for Exploratory Research
- Research Field
  
  Nanostructural science
- Research Institution
  Kyoto University
電子状態理論と統計理論の融合による柔らかい分子系の理論化学Principal Investigator
- Principal Investigator
  
  榊茂好
- Project Period (FY)
  2004
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Research Field
  
  Physical chemistry
- Research Institution
  Kyoto University
Theoretical Study of Flexible Molecular Systems Possessing Complexed Electronic Structure Towards Reaction Design and ControlPrincipal Investigator
- Principal Investigator
  
  SAKAKI Shigeyoshi
- Project Period (FY)
  2003 – 2005
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  Physical chemistry
- Research Institution
  Kyoto University
動的錯体の自在制御に関する理論的研究Principal Investigator
- Principal Investigator
  
  榊茂好
- Project Period (FY)
  2002 – 2005
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Review Section
  
  Science and Engineering
- Research Institution
  Kyoto University
量子的化学原理の深化と実現
- Principal Investigator
  
  NAKATSUJI Hiroshi
- Project Period (FY)
  2002 – 2006
- Research Category
  
  Grant-in-Aid for Creative Scientific Research
- Research Institution
  Kyoto University
Reaction Control of Dynamic Complexes. TheoretirAl StudyPrincipal Investigator
- Principal Investigator
  
  SAKAKI Shigeyoshit
- Project Period (FY)
  2002 – 2005
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Review Section
  
  Science and Engineering
- Research Institution
  Kyoto University
Reaction Design and Control of Comlex Electronic System. Tbeoretical StudyPrincipal Investigator
- Principal Investigator
  
  SAKAKI Shigeyoshi
- Project Period (FY)
  1999 – 2001
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas (A)
- Review Section
  
  Science and Engineering
- Research Institution
  Kumamoto university
物質設計と反応制御の分子物理化学
- Principal Investigator
  
  HIRAO Kimihiko
- Project Period (FY)
  1997
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  工業物理化学
- Research Institution
  The University of Tokyo
生体タンパクを反応場に用いた効率良い光触媒反応の開発Principal Investigator
- Principal Investigator
  
  榊茂好
- Project Period (FY)
  1997
- Research Category
  
  Grant-in-Aid for Exploratory Research
- Research Field
  
  触媒・化学プロセス
- Research Institution
  Kumamoto University
Dynamics of Electron Transfer and Energy Transfer by New Chiral PhotosensitizersPrincipal Investigator
- Principal Investigator
  
  SAKAKI Shigeyoshi
- Project Period (FY)
  1997 – 1999
- Research Category
  
  Grant-in-Aid for Scientific Research (B).
- Research Field
  
  Inorganic chemistry
- Research Institution
  Kumamoto University
The Chemistry of Linkages between Main Group Elements and Transition Metals
- Principal Investigator
  
  OZAWA Fumiyuki
- Project Period (FY)
  1997 – 2000
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Research Institution
  OSAKA CITY UNIVERSITY
Dynamics of Electron Transfer and Energy Transfer by Newly Synthesized Asymmetric PhotosensitizerPrincipal Investigator
- Principal Investigator
  
  SAKAKI Shigeyoshi
- Project Period (FY)
  1997 – 1999
- Research Category
  
  Grant-in-Aid for Scientific Research (A)
- Research Field
  
  工業物理化学
- Research Institution
  Kumamoto University
酸素活性種の分子論と反応制御
- Principal Investigator
  
  福住俊一
- Project Period (FY)
  1996
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  触媒・化学プロセス
- Research Institution
  Osaka University
Analyzes and Designs of Local Electronic Structures of Molecules and Chemical Reactions
- Principal Investigator
  
  FUJIMOTO Hiroshi
- Project Period (FY)
  1996 – 1997
- Research Category
  
  Grant-in-Aid for Scientific Research (A)
- Research Field
  
  工業物理化学
- Research Institution
  KYOTO UNIVERSITY
触媒サイクルにおける有機金属錯体の反応挙動と分子認識に関する理論的研究Principal Investigator
- Principal Investigator
  
  榊茂好
- Project Period (FY)
  1995
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Research Institution
  Kumamoto University
REACTION FIELD CREATED BY METAL COMPLEXES
- Principal Investigator
  
  SUZUKI Hiroharu
- Project Period (FY)
  1995 – 1996
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  Synthetic chemistry
- Research Institution
  TOKYO INSTITUTE OF TECHNOLOGY
遷移金属錯体の配位過程と反応過程における分子認識機能に関する理論的研究Principal Investigator
- Principal Investigator
  
  榊茂好
- Project Period (FY)
  1994
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Research Institution
  Kumamoto University
Stereoselective Photoreactions With New Coppe (1) Complexes Possessing A Chiral Conjugate LigandPrincipal Investigator
- Principal Investigator
  
  SAKAKI Shigeyoshi
- Project Period (FY)
  1994 – 1995
- Research Category
  
  Grant-in-Aid for General Scientific Research (C)
- Research Field
  
  Inorganic chemistry
- Research Institution
  KUMAMOTO UNIVERSITY
Many Electron Theory for Molecular System
- Principal Investigator
  
  NAKATSUJI Hiroshi
- Project Period (FY)
  1992 – 1995
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Research Institution
  Kyoto University
New Reduction Catalysis by Dinuclear Transition-metal Complexes of Gable PorphyrinPrincipal Investigator
- Principal Investigator
  
  SAKAKI Shigeyoshi
- Project Period (FY)
  1991 – 1992
- Research Category
  
  Grant-in-Aid for General Scientific Research (C)
- Research Field
  
  無機・錯塩・放射化学
- Research Institution
  Kumamoto University
Electron Transfer Reactions of Proteins and Their Applications in Bioelectrochemistry
- Principal Investigator
  
  TANIGUCHI Isao
- Project Period (FY)
  1990 – 1992
- Research Category
  
  Grant-in-Aid for international Scientific Research
- Research Institution
  Kumamoto University
Molecular Theory of Electronic Structure Design and Control of Reactions and Its Application
- Principal Investigator
  
  FUJIMOTO Hiroshi
- Project Period (FY)
  1990 – 1992
- Research Category
  
  Grant-in-Aid for Co-operative Research (A)
- Research Field
  
  構造化学
- Research Institution
  KYOTO UNIVERSITY
新しい酵素添加酵素モデル銅錯体の開発とオレフィンの不斉エポキシ化触媒反応への応用Principal Investigator
- Principal Investigator
  
  榊茂好
- Project Period (FY)
  1988
- Research Category
  
  Grant-in-Aid for General Scientific Research (C)
- Research Field
  
  無機・錯塩・放射化学
- Research Institution
  Kumamoto University
新しいキラル遷移金属錯体によるチトクロムC及びb5の基質立体選択的電子移動反応Principal Investigator
- Principal Investigator
  
  榊茂好
- Project Period (FY)
  1986
- Research Category
  
  Grant-in-Aid for General Scientific Research (C)
- Research Field
  
  無機・錯塩・放射化学
- Research Institution
  Kumamoto University

[Book] 金属錯体の量子・計算化学2014
- Author(s)
  榊, 茂好ほか
- Total Pages
  529
- Publisher
  三共出版
- Data Source
  KAKENHI-PROJECT-22000009
[Book] 日本化学会編化学便欄応用編(II章10節計算機至急レーシヨンと情報学(分担))2013
- Author(s)
  榊茂好, 山下晃一
- Publisher
  丸善
- Data Source
  KAKENHI-PROJECT-22000009
[Book] 大きい分子の量子化学計算―錯体触媒反応：魅力に満ちた遷移金属化学種の世界2012
- Author(s)
  榊　茂好
- Total Pages
  201
- Publisher
  化学同人
- Data Source
  KAKENHI-PROJECT-22000009
[Book] 化学のグレークスルー革新論文から見たこの10年の進歩と未来金属錯体研究への理論・計算化学の挑戦2011
- Author(s)
  榊茂好, 他
- Total Pages
  293
- Publisher
  化学同人
- Data Source
  KAKENHI-PROJECT-22000009
[Book] Computational Modeling for Homogeneous and Enzymatic Catalysis(Ed. by K. Morokuma and D.J. Musaev)2008
- Author(s)
  S. Sakaki, N. Ochi, Y. Ohnishi
- Publisher
  Wiley-VCH
- Data Source
  KAKENHI-PROJECT-18066006
[Book] Computational Modeling for Homogeneous and Enzymatic Catalysis(Heterolytic a-Bond Activation by Transition Metal Complexes)2008
- Author(s)
  K. Morokuma, D.J. Musaev, S. Sakaki, N. Ochi, Y. Ohnishi
- Publisher
  Wiley-VCH
- Data Source
  KAKENHI-PROJECT-18066009
[Book] Theoretical Studies of C-H σ-Bond Activation and Related Reactions by Transition-metal Complexes2005
- Author(s)
  S.Sakaki (他)
- Total Pages
  266
- Publisher
  Springer
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-15350012
[Book] Theoretical Studies of C-H σ-Bond Activation and Related Reactions by Transition-metal Complexes2005
- Author(s)
  S.Sakaki (他)
- Total Pages
  266
- Publisher
  Springer
- Data Source
  KAKENHI-PROJECT-14078221
[Book] In Topics Organomet. Chemistry, 12, "Theoretical Studies of C-H σ-Bond Activation and Related Reactions by Transition-metal Complexes"2005
- Author(s)
  S.Sakaki
- Total Pages
  400
- Publisher
  Springer
- Data Source
  KAKENHI-PROJECT-14GS0217
[Book] Theoretical Studies of C-H σ-Bond Activation and Related Reactions by Transition-metal Complexes2005
- Author(s)
  S.Sakaki(他)
- Total Pages
  266
- Publisher
  Springer
- Data Source
  KAKENHI-PROJECT-17651057
[Book] Chiral Photochemistry ed. by Y.Inoue Chapter 7. Chiral Photochemistry with Transition -metal Complexes2004
- Author(s)
  Sakaki, S et al.
- Total Pages
  350
- Publisher
  Marcel Dekker
- Data Source
  KAKENHI-PROJECT-15350012
[Book] Chiral Photochemistry Chapter 7. Chiral Photochemistry with Transition-metal Complexes (ed.by Y.Inoue)2004
- Author(s)
  Sakaki, S et al.
- Total Pages
  350
- Publisher
  Marcel Dekker
- Data Source
  KAKENHI-PROJECT-14078221
[Book] Chiral Photochemistry(ed.by Y.Inoue)Chapter 7.Chiral Photochemistry with Transition-metal Complexes2004
- Author(s)
  Sakaki, S et al.
- Total Pages
  350
- Publisher
  Marcel Dekker
- Data Source
  KAKENHI-PROJECT-16635001
[Book] Chiral Photochemistry Chapter 7. Chiral Photochemistry with Transition-metal Complexes (ed. by Y.Inoue)2004
- Author(s)
  S.Sakaki, D.Hamada
- Total Pages
  500
- Publisher
  C.H.I.P.S.
- Data Source
  KAKENHI-PROJECT-14GS0217
[Book] 第5版実験科学講座12 「計算化学」丸善、2.量子化学計算、2.3 量子化学計算の応用(日本化学会編)2004
- Author(s)
  榊茂好
- Total Pages
  492
- Publisher
  丸善
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-14078221
[Book] 有機金属反応剤ハンドブック2003
- Author(s)
  榊茂好
- Total Pages
  260
- Publisher
  化学同人
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-15350012
[Journal Article] Delocalization of Excited State and Emission Spectrum of Platinum(II) Bipyridine Complex in Crystal: Periodic QM/MM Study2020
- Author(s)
  Nakagaki Masayuki、Aono Shinji、Kato Masako、Sakaki Shigeyoshi
- Journal Title
  
  The Journal of Physical Chemistry C
  
  Volume: - Issue: 19 Pages: 10453-10461
- DOI
  10.1021/acs.jpcc.9b11559
- Peer Reviewed
- Data Source
  KAKENHI-PLANNED-17H06367, KAKENHI-PUBLICLY-18H04513
[Journal Article] Coordination Flexibility of the Rh(PXP) Complex to NH3, CO, and C2H4 (PXP = Diphosphine-Based Pincer Ligand; X = B, Al, and Ga): Theoretical Insight2020
- Author(s)
  Li Qiao-Zhi、Hara Naofumi、Nakao Yoshiaki、Sakaki Shigeyoshi
- Journal Title
  
  Inorganic Chemistry
  
  Volume: 59 Issue: 21 Pages: 15862-15876
- DOI
  10.1021/acs.inorgchem.0c02390
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-17KT0098
[Journal Article] Theoretical prediction of Ni(I)‐catalyst for hydrosilylation of pyridine and quinoline2019
- Author(s)
  Singh Vijay、Sakaki Shigeyoshi、Deshmukh Milind M.
- Journal Title
  
  Journal of Computational Chemistry
  
  Volume: 40 Issue: 24 Pages: 2119-2130
- DOI
  10.1002/jcc.25864
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17KT0098
[Journal Article] Characterization of Rh?Al Bond in Rh(PAlP) (PAlP = Pincer-type Diphosphino-Aluminyl Ligand) in Comparison with Rh(L)(PMe3)2 (L = AlMe2, Al(NMe2)2, BR2, SiR3, CH3, Cl, or OCH3): Theoretical Insight2019
- Author(s)
  Kuriakose Nishamol、Zheng Jia-Jia、Saito Teruhiko、Hara Naofumi、Nakao Yoshiaki、Sakaki Shigeyoshi
- Journal Title
  
  Inorganic Chemistry
  
  Volume: 58 Issue: 8 Pages: 4894-4906
- DOI
  10.1021/acs.inorgchem.8b03493
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-17KT0098, KAKENHI-PROJECT-19J14248
[Journal Article] Aurophilicity‐Mediated Construction of Emissive Porous Molecular Crystals as Versatile Hosts for Liquid and Solid Guests2019
- Author(s)
  Seki Tomohiro、Ida Kentaro、Sato Hiroyasu、Aono Shinji、Sakaki Shigeyoshi、Ito Hajime
- Journal Title
  
  Chemistry A European Journal
  
  Volume: 26 Issue: 3 Pages: 735-744
- DOI
  10.1002/chem.201904597
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PLANNED-17H06370, KAKENHI-PUBLICLY-18H04513, KAKENHI-PUBLICLY-19H04555, KAKENHI-PROJECT-18H03907, KAKENHI-PROJECT-19H02784
[Journal Article] sp3 C?H Borylation Catalyzed by Iridium(III) Triboryl Complex: Comprehensive Theoretical Study of Reactivity, Regioselectivity, and Prediction of Excellent Ligand2019
- Author(s)
  Zhong Rong-Lin、Sakaki Shigeyoshi
- Journal Title
  
  Journal of the American Chemical Society
  
  Volume: 141 Issue: 25 Pages: 9854-9866
- DOI
  10.1021/jacs.9b01767
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-17KT0098
[Journal Article] Dependence of Absorption and Emission Spectra on Polymorphs of Gold(I) Isocyanide Complexes: Theoretical Study with QM/MM Approach2019
- Author(s)
  Aono Shinji、Seki Tomohiro、Ito Hajime、Sakaki Shigeyoshi
- Journal Title
  
  The Journal of Physical Chemistry C
  
  Volume: 123 Issue: 8 Pages: 4773-4794
- DOI
  10.1021/acs.jpcc.8b10602
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-17H05134, KAKENHI-PUBLICLY-17H05344, KAKENHI-PLANNED-17H06370, KAKENHI-PROJECT-16H06034, KAKENHI-PROJECT-17K14437, KAKENHI-PUBLICLY-18H04513
[Journal Article] QM/MM Approach to Isomerization of Ruthenium(II) Sulfur Dioxide Complex in Crystal; Comparison with Solution and Gas Phases2018
- Author(s)
  Shinji Aono and Shigeyoshi Sakaki
- Journal Title
  
  J. Phys. Chem. C
  
  Volume: 122 Issue: 36 Pages: 20701-20716
- DOI
  10.1021/acs.jpcc.8b04774
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-18H04513, KAKENHI-PROJECT-17K14437
[Journal Article] Theoretical Insight into Gate-Opening Adsorption Mechanism and Sigmoidal Adsorption Iso therm into Porous Coordination Polymer2018
- Author(s)
  Jia-Jia Zheng, Shinpei Kusaka, Ryotaro Matsuda, Susumu Kitagawa, and Shigeyoshi Sakaki
- Journal Title
  
  J. Am. Chem. Soc.
  
  Volume: 140 Issue: 42 Pages: 13958-13969
- DOI
  10.1021/jacs.8b09358
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-18H04513, KAKENHI-PROJECT-18H05262
[Journal Article] [2+2]-type Reaction of Metal-Metal sigma-Bond with Fullerene Forming an h1-C60 Metal Complex: Mechanistic Details of Formation Reaction and Prediction of a New h1-C60 Metal Complex2017
- Author(s)
  Hong Zheng, Xiang Zhao, Shigeyoshi Sakaki
- Journal Title
  
  Inorg. Chem.
  
  Volume: 56 Issue: 11 Pages: 6746-6754
- DOI
  10.1021/acs.inorgchem.7b00902
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15H03770
[Journal Article] Characteristic Features of CO2 and CO Adsorptions to Paddle-Wheel-Type Porous Coordina-tion Polymer2017
- Author(s)
  Jiajia Zheng, Shinpei Kusaka, Ryotaro Matsuda, Susumu Kitagawa, and Shigeyoshi Sakaki
- Journal Title
  
  J. Phys. Chem. C
  
  Volume: 121 Issue: 35 Pages: 19129-19139
- DOI
  10.1021/acs.jpcc.7b02707
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-15H03770, KAKENHI-PROJECT-16H06032, KAKENHI-PROJECT-25000007
[Journal Article] A Theoretical Investigation on CO Oxidation by Single-Atom Catalysts M1/γ-Al2O3 (M = Pd, Fe, Co, and Ni)2017
- Author(s)
  T. Yang, R. Fukuda, S. Hosokawa, T. Tanaka, S. Sakaki, M. Ehara
- Journal Title
  
  ChemCatChem
  
  Volume: 9 Issue: 7 Pages: 1222-1229
- DOI
  10.1002/cctc.201601713
- Peer Reviewed / Acknowledgement Compliant / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-16H06511, KAKENHI-PROJECT-16H04104, KAKENHI-PROJECT-15H03770
[Journal Article] Aromatic C-H σ-Bond Activation by Ni0, Pd0, and Pt0 Alkene Complexes: Concerted Oxida-tive Addition to Metal vs Ligand-to-Ligand H Transfer Mechanism2017
- Author(s)
  Shuwei Tang, Odile Eisenstein, Yoshiaki Nakao, and Shigeyoshi Sakaki
- Journal Title
  
  Organometallics
  
  Volume: 36 Issue: 15 Pages: 2761-2771
- DOI
  10.1021/acs.organomet.7b00256
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15H03770
[Journal Article] Theoretical Study of Nickel-Catalyzed Selective Alkenylation of Pyridine: Reaction Mecha- nism and Crucial Roles of Lewis Acid and Ligands in Determining the Selectivity2017
- Author(s)
  Vijay Singh, Yoshiaki Nakao, Shigeyoshi Sakaki*, and Milind M. Deshmukh
- Journal Title
  
  J. Org. Chem.
  
  Volume: 82 Issue: 1 Pages: 289-301
- DOI
  10.1021/acs.joc.6b02394
- Peer Reviewed / Acknowledgement Compliant / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-15H00940, KAKENHI-PROJECT-15H03770
[Journal Article] Theoretical study of one-electron-oxidized salen complexes of group 7 (Mn(iii), Tc(iii), and Re(iii)) and group 10 metals (Ni(ii), Pd(ii), and Pt(ii)) with the 3D-RISM-GMC-QDPT method: localized vs. delocalized ground and excited states in solution2017
- Author(s)
  Aono Shinji、Nakagaki Masayuki、Sakaki Shigeyoshi
- Journal Title
  
  Physical Chemistry Chemical Physics
  
  Volume: 19 Issue: 25 Pages: 16831-16849
- DOI
  10.1039/c7cp02992f
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-17K14437, KAKENHI-PROJECT-15H03770
[Journal Article] Core-Shell versus Other Structures in Binary Cu38-nMn Nanoclusters (M = Ru, Rh, Pd, Ag, Os, Ir, Pt, and Au; n = 1, 2, and 6): Theoretical Insight into Determining Factors2017
- Author(s)
  Takagi Nozomi、Ishimura Kazuya、Matsui Masafuyu、Fukuda Ryoichi、Ehara Masahiro、Sakaki Shigeyoshi
- Journal Title
  
  The Journal of Physical Chemistry C
  
  Volume: 121 Issue: 19 Pages: 10514-10528
- DOI
  10.1021/acs.jpcc.6b13086
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-16K00175, KAKENHI-PROJECT-17K05750, KAKENHI-PROJECT-15H03770, KAKENHI-PROJECT-16H04104
[Journal Article] Embedded Cluster Model for Al2O3 and AlPO4 Surfaces Using Point Charges and Periodic Electrostatic Potential2017
- Author(s)
  Matsui Masafuyu、Sakaki Shigeyoshi
- Journal Title
  
  The Journal of Physical Chemistry C
  
  Volume: 121 Issue: 37 Pages: 20242-20253
- DOI
  10.1021/acs.jpcc.7b04126
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-17K05750, KAKENHI-PROJECT-15H03770
[Journal Article] DFT Mechanistic Study on Alkene Hydrogenation Catalysis of Iron Metallaboratorene: Characteristic Features of Iron Species2017
- Author(s)
  Longfei Li, Ming Lei, and Shigeyoshi Sakaki
- Journal Title
  
  Organometallics
  
  Volume: 36 Issue: 18 Pages: 3530-3538
- DOI
  10.1021/acs.organomet.7b00457
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15H03770
[Journal Article] Reactions of Silanone(silyl)tungsten and -molybdenum Complexes with MesCNO, (Me2SiO)3, MeOH, and H2O: Experimental and Theoretical Studies2017
- Author(s)
  Takako Muraoka, Haruhiko Kimura, Gama Trigagema, Masayuki Nakagaki, Shigeyoshi Sakaki, and Keiji Ueno
- Journal Title
  
  Organometallics
  
  Volume: 36 Issue: 5 Pages: 1009-1018
- DOI
  10.1021/acs.organomet.6b00958
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PUBLICLY-15H00916, KAKENHI-PROJECT-26410066, KAKENHI-PROJECT-17K05802, KAKENHI-PROJECT-15H03770, KAKENHI-PROJECT-15K05446
[Journal Article] A coordination strategy to realize a sextuply-bonded complex2017
- Author(s)
  Chen Yue、Hasegawa Jun-ya、Yamaguchi Kazuya、Sakaki Shigeyoshi
- Journal Title
  
  Physical Chemistry Chemical Physics
  
  Volume: 19 Issue: 23 Pages: 14947-14954
- DOI
  10.1039/c7cp00871f
- NAID
  120006456411
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PLANNED-15H05805, KAKENHI-PROJECT-15H03770
[Journal Article] How to Control Inversion vs Retention Transmetalation between Pd(II)-Phenyl and Cu(I)-Alkyl Complexes: Theoretical Insight2017
- Author(s)
  Zheng Hong、Semba Kazuhiko、Nakao Yoshiaki、Sakaki Shigeyoshi
- Journal Title
  
  Journal of the American Chemical Society
  
  Volume: 139 Issue: 40 Pages: 14065-14076
- DOI
  10.1021/jacs.7b04383
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-17KT0098, KAKENHI-PROJECT-15H03770
[Journal Article] Mo-Mo Quintuple Bond is Highly Reactive in H-H, C-H, and O-H sigma Bond Cleavages Because of the Polarized Electronic Structure in Transition State2017
- Author(s)
  Yue Chen and Shigeyoshi Sakaki
- Journal Title
  
  Inorg. Chem.
  
  Volume: 56 Issue: 7 Pages: 4011-4020
- DOI
  10.1021/acs.inorgchem.6b03103
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-15H03770
[Journal Article] Structures of Bimetallic Copper-Ruthenium Nanoparticles: Incoherent Interface and Surface Active Sites for Catalytic Nitric Oxide Dissociation2017
- Author(s)
  R. Fukuda, N. Takagi, S. Sakaki, M. Ehara
- Journal Title
  
  J. Phys. Chem. C.
  
  Volume: 121 Issue: 1 Pages: 300-307
- DOI
  10.1021/acs.jpcc.6b09280
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-16H04104, KAKENHI-PROJECT-15H03770
[Journal Article] The Suzuki―Miyaura Coupling of Nitroarenes2017
- Author(s)
  Yadav M. Ramu、Nagaoka Masahiro、Kashihara Myuto、Zhong Rong-Lin、Miyazaki Takanori、Sakaki Shigeyoshi、Nakao Yoshiaki
- Journal Title
  
  Journal of the American Chemical Society
  
  Volume: 139 Issue: 28 Pages: 9423-9426
- DOI
  10.1021/jacs.7b03159
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-15H05799, KAKENHI-PROJECT-15H03770
[Journal Article] 3D-RISM-MP2 Approach to Hydration Structure of Pt(II) and Pd(II) Complexes: Unusual H-Ahead Mode vs Usual O-Ahead One2016
- Author(s)
  S. Aono, T. Mori, S. Sakaki
- Journal Title
  
  Journal of Chemical Theory and Computation
  
  Volume: 12 Issue: 3 Pages: 1189-1206
- DOI
  10.1021/acs.jctc.5b01137
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K17813, KAKENHI-PUBLICLY-15H00940, KAKENHI-PROJECT-15H03770
[Journal Article] Hetero-dinuclear complexes of 3d metals with a bridging dinitrogen ligand: theoretical prediction of the characteristic features of geometry and spin multiplicity2016
- Author(s)
  M. Nakagaki and S. Sakaki
- Journal Title
  
  Phys. Chem. Chem. Phys.
  
  Volume: 18 Issue: 38 Pages: 26365-26375
- DOI
  10.1039/c6cp03312a
- Peer Reviewed / Acknowledgement Compliant / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15H03770
[Journal Article] Transition-Metal-Mediated Germanium-Fluorine Activation: Inverse Electron Flow in sigma-Bond Metathesis2016
- Author(s)
  Kameo, H.; Ikeda, K.; Bourissou, D.; Sakaki, S.; Takemoto, S.; Nakazawa, H.; Matsuzaka, H.
- Journal Title
  
  Organometallics
  
  Volume: 35 Pages: 713-719
- Peer Reviewed / Acknowledgement Compliant / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15H03770
[Journal Article] Transition-Metal-Mediated Cleavage of Fluoro-Silanes under Mild Conditions2016
- Author(s)
  Hajime Kameo, Tatsuya Kawamoto, Shigeyoshi Sakaki, Didier Bourissou, Hiroshi Nakazawa
- Journal Title
  
  Chemistry - A European Journal
  
  Volume: 22 Issue: 7 Pages: 2370-2375
- DOI
  10.1002/chem.201504455
- Peer Reviewed / Acknowledgement Compliant / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K05458, KAKENHI-PROJECT-15K13662, KAKENHI-PUBLICLY-15H00957, KAKENHI-PROJECT-15H03770
[Journal Article] Catalytic Hydrogenation of Carbon Dioxide with Ammonia-Borane by Pincer-Type Phosphorus Compounds: Theoretical Prediction2016
- Author(s)
  Zeng, GX.; Maeda, S.; Taketsugu, T.; Sakaki, S.
- Journal Title
  
  J. Am. Chem. Soc.
  
  Volume: 138 Issue: 41 Pages: 13481-13484
- DOI
  10.1021/jacs.6b07274
- Peer Reviewed / Acknowledgement Compliant / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-15H00940, KAKENHI-PROJECT-15H03770
[Journal Article] Stabilization of a Silaaldehyde by its η2-Coordination to Tungsten2016
- Author(s)
  Tetsuya Fukuda, Hisako Hashimoto, Shigeyoshi Sakaki, Hiromi Tobita
- Journal Title
  
  Angewandte Chemie International Edition
  
  Volume: 55 Issue: 1 Pages: 188-192
- DOI
  10.1002/anie.201507956
- Peer Reviewed / Acknowledgement Compliant / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K05444, KAKENHI-PLANNED-24109011, KAKENHI-PROJECT-15H03782, KAKENHI-PUBLICLY-15H00940, KAKENHI-PROJECT-15H03770
[Journal Article] Experimental and Theoretical Study of Si－Cl and Ge－Cl sigma-Bond Activation Reactions by Iridium-Hydride2016
- Author(s)
  Hajime Kameo,* Koki Ikeda, Sakaki Shigeyoshi, Hiroshi Nakazawa, Shin Takemoto, Hiroyuki Matsuzaka
- Journal Title
  
  Dalton Transactions
  
  Volume: 45 Issue: 18 Pages: 7570-7580
- DOI
  10.1039/c6dt00003g
- Peer Reviewed / Acknowledgement Compliant / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K05458, KAKENHI-PROJECT-15K13662, KAKENHI-PUBLICLY-15H00957, KAKENHI-PUBLICLY-15H00958, KAKENHI-PROJECT-15H03770, KAKENHI-PROJECT-15K05459
[Journal Article] Theoretical Study of Hydrogenation Catalysis of Phosphorus Compound and Prediction of Catalyst with High Activity and Wide Application Scope2016
- Author(s)
  Zeng, G.; Maeda, S.; Taketsugu, T.; Sakaki, S.
- Journal Title
  
  ACS Cat.
  
  Volume: 6 Issue: 8 Pages: 4859-4870
- DOI
  10.1021/acscatal.5b02968
- Peer Reviewed / Acknowledgement Compliant / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-15H00940, KAKENHI-PROJECT-15H03770
[Journal Article] para-Selective Alkylation of Benzamides and Aromatic Ketones by Cooperative Nickel/Aluminum Catalysis2016
- Author(s)
  Shogo Okumura, Shuwei Tang, Teruhiko Saito, Kazuhiko Semba, Shigeyoshi Sakaki, Yoshiaki Nakao
- Journal Title
  
  Journal of the American Chemical Society
  
  Volume: 138 Issue: 44 Pages: 14699-14704
- DOI
  10.1021/jacs.6b08767
- Peer Reviewed / Acknowledgement Compliant / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-15H05799, KAKENHI-PROJECT-15H03770, KAKENHI-PROJECT-25708006
[Journal Article] Activation of Strong Boron－Fluorine and Silicon－Fluorine sigma-Bonds: Theoretical Understanding and Prediction2015
- Author(s)
  Hajime Kameo, Shigeyoshi Sakaki
- Journal Title
  
  Chemistry - A European Journal
  
  Volume: 21 Issue: 39 Pages: 13588-13597
- DOI
  10.1002/chem.201502197
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-15K05458, KAKENHI-PUBLICLY-15H00940, KAKENHI-PROJECT-15H03770
[Journal Article] Theoretical and Computational Study of a Complex System Consisting of Transition Metal Element(s): How to Understand and Predict Its Geometry, Bonding Nature, Molecular Property, and Reaction Behavior2015
- Author(s)
  Shigeyoshi Sakaki
- Journal Title
  
  Bull. Chem. Soc. Jpn.
  
  Volume: 88 Issue: 7 Pages: 889-938
- DOI
  10.1246/bcsj.20150119
- NAID
  130005088018
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PUBLICLY-15H00940, KAKENHI-PROJECT-15H03770
[Journal Article] Characterization of AlPO4(110) Surface in Adsorption of Rh Dimer and Its Comparison with γ‑Al2O3(100) Surface: A Theoretical Study2015
- Author(s)
  Masafuyu Matsui, Masato Machida, and Shigeyoshi Sakaki
- Journal Title
  
  J. Phys. Chem. C
  
  Volume: 119 Issue: 34 Pages: 19752-19762
- DOI
  10.1021/acs.jpcc.5b02691
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-15H03770
[Journal Article] Transition States of the 3MLCT to 3MC Conversion in Ru(bpy)2 (phen derivative)2+Complexes2015
- Author(s)
  Naokazu Yoshikawa, Shinichi Yamabe, Shigeyoshi Sakaki, Nobuko Kanehisa, Tsuyoshi Inoue, and Hiroshi Takashima
- Journal Title
  
  Journal of Molecular Structure
  
  Volume: 1094 Pages: 98-108
- DOI
  10.1016/j.molstruc.2015.04.011
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22000009
[Journal Article] CASPT2 study of inverse sandwich-type dinuclear 3d transition metal complexes of ethylene and dinitrogen molecules: similarities and differences in geometry, electronic structure, and spin multiplicity2015
- Author(s)
  Masayuki Nakagaki and Shigeyoshi Sakaki
- Journal Title
  
  Phys. Chem. Chem. Phys.
  
  Volume: 17 Issue: 25 Pages: 16294-16305
- DOI
  10.1039/c5cp01350j
- NAID
  120005670863
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-15H03770
[Journal Article] Reasons Two Nonstrained C-C σ-Bonds Can Be Easily Cleaved in Decyanative [4+2] Cy-cloaddition Catalyzed by Nickel(0)/Lewis Acid Systems. Theoretical Insight2015
- Author(s)
  Wei Guan, Shigeyoshi Sakaki, Takuya Kurahashi, and Seijiro Matsubara
- Journal Title
  
  ACS Cat
  
  Volume: 5 Issue: 1 Pages: 1-10
- DOI
  10.1021/cs501653s
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22000009, KAKENHI-PUBLICLY-15H00940, KAKENHI-PROJECT-15H03770
[Journal Article] How Can We Understand Au8 Cores and Entangled Ligands of Selenolate- and Thiolate-Protected Gold Nanoclusters Au24(ER)20 and Au20(ER)16 (E = Se, S; R = Ph, Me)? A Theoretical Study2015
- Author(s)
  Nozomi Takagi,Kazuya Ishimura, Masafuyu Matsui, Ryoichi Fukuda, Toru Matsui, Takahito Nakajima, Masahiro Ehara, and Shigeyoshi Sakaki
- Journal Title
  
  J. Am. Chem. Soc.
  
  Volume: 137 Issue: 26 Pages: 8593-8602
- DOI
  10.1021/jacs.5b04337
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-15H00940, KAKENHI-PROJECT-15H03770, KAKENHI-PROJECT-24350017
[Journal Article] Isolation of a Hydrogen-Bridged Bis(silylene) Tungsten Complex : A Snapshot of a Transition State for 1, 3-Hydrogen Migration2014
- Author(s)
  Hisako Hashimoto, Yuto Odagiri, Yasuhiro Yamada, Nozomi Takagi, Shigeyoshi Sakaki, and Hiromi Tobita
- Journal Title
  
  J. Am. Chem. Soc.
  
  Volume: 137 Issue: 1 Pages: 158-161
- DOI
  10.1021/ja512336v
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-22000009, KAKENHI-PLANNED-24109011, KAKENHI-PUBLICLY-15H00940
[Journal Article] Effects of PAr3 Ligands on Direct Arylation of Heteroarenes with Isolated [Pd(2,6-Me2C6H3)(μ-02CMe)(PAr3)]4 Complexes2014
- Author(s)
  Masayuki Wakioka, Yuki Nakamura, Yoshihiro Hihara, Fumiyuki Ozawa, and Shigeyoshi Sakaki
- Journal Title
  
  Organometallics
  
  Volume: 33 Issue: 21 Pages: 6247-6252
- DOI
  10.1021/om500922n
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22000009, KAKENHI-PROJECT-24750088
[Journal Article] Can One σ*-Antibonding Orbital Interact with Six Electrons of Lewis Bases? Analysis of a Multiply Interacting σ* Orbital2014
- Author(s)
  Hajime Kameo, Tatsuya Kawamoto, Shigeyoshi Sakaki, and Hiroshi Nakazawa
- Journal Title
  
  Organometallics
  
  Volume: 33 Issue: 21 Pages: 5960-5963
- DOI
  10.1021/om500951e
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22000009, KAKENHI-PUBLICLY-25109538, KAKENHI-PROJECT-25620048
[Journal Article] Efficient Catalyst for Acceptorless Alcohol Dehydrogenation : Interplay of Theoretical and Experimental Studies2014
- Author(s)
  Guixiang Zeng, Shigeyoshi Sakaki, Ken-ichi Fujita, Hayato Sano, and Ryohei Yamaguchi
- Journal Title
  
  ACS Cat
  
  Volume: 4 Issue: 3 Pages: 1010-1020
- DOI
  10.1021/cs401101m
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22000009, KAKENHI-PUBLICLY-25105732
[Journal Article] The important role of the Mo-Mo quintuple bond in catalytic synthesis of benzene from alkynes. A theoretical study2014
- Author(s)
  Yue Chen and Shigeyoshi Sakaki
- Journal Title
  
  Dalton Transaction
  
  Volume: 43 Issue: 30 Pages: 11478-11492
- DOI
  10.1039/c4dt00595c
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22000009
[Journal Article] DRIFT and Theoretical Studies of Ethylene/Ethane Separation on Flexible Microporosity of [Cu2(2,3-pyrazinedicarboxylate)2(pyrazine)]n2014
- Author(s)
  Keisuke Kishida, Yumiko Watanabe, Horike Satoshi, Yoshihiro Watanabe, Yoshikuni Oku-mura, Yuh Hijikata, Shigeyoshi Sakaki, and Susumu Kitagawa
- Journal Title
  
  Eur. J. Inorg. Chem.
  
  Volume: 2015 Issue: 17 Pages: 2747-2752
- DOI
  10.1002/ejic.201400142
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22000009
[Journal Article] Nickel-Catalyzed Double Carboxylation of Alkynes Employing Carbon Dioxide2014
- Author(s)
  Tetsuaki Fujihara, Yuichiro Horimoto, Taiga Mizoe, Fareed Bhasha Sayyed, Yosuke Tani, Jun Terao, Shigeyoshi Sakaki, and Yasushi Tsuji
- Journal Title
  
  Org. Lett.
  
  Volume: 16 Pages: 4960-4963
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22000009
[Journal Article] Catalytic Transfer Hydrogenation by Trivalent Phosphorus Compound : Phosphorus-Ligand Cooperation Pathway or PIII/PV Redox Pathway?2014
- Author(s)
  G. Zeng, S. Maeda, T. Taketsugu, and S. Sakaki
- Journal Title
  
  Angew. Chem. Int. Ed.
  
  Volume: 128 Issue: 18 Pages: 4721-4725
- DOI
  10.1002/anie.201311104
- NAID
  120005646481
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22000009, KAKENHI-PROJECT-23685004
[Journal Article] Heterolytic Activation of Dihydrogen Molecule by Hydroxo-/Sulfido-Bridged Rutheni um-Germanium Dinuclear Complex. Theoretical Insights2014
- Author(s)
  N. Ochi, T. Matsumoto, T. Dei, Y. Nakao, H. Sato, K. Tatsumi, S. Sakaki
- Journal Title
  
  Inorg. Chem.
  
  Volume: 54 Issue: 2 Pages: 576-585
- DOI
  10.1021/ic502463y
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22000009, KAKENHI-PROJECT-23000007, KAKENHI-PROJECT-25410066, KAKENHI-PUBLICLY-15H00940, KAKENHI-PROJECT-15H03770
[Journal Article] The Crucial Roles of MgC12 as a Non-innocent Additive in the Ni-Catalyzed Carboxylation of Benzyl Halide with CO22014
- Author(s)
  F.B. Sayyed, S. Sakaki
- Journal Title
  
  Chem. Commun.
  
  Volume: 50 Issue: 86 Pages: 13026-13029
- DOI
  10.1039/c4cc04962d
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22000009
[Journal Article] Theoretical Study of One-Electron Oxidized Mn(III)-and Ni(II)-Salen Complexes : Localized vs Delocalized Ground and Excited States in Solution2014
- Author(s)
  Shinji Aono, Masayuki Nakagaki, Takuya Kurahashi, Hiroshi Fujii, and Shigeyoshi Sakaki
- Journal Title
  
  J. Chem. Theory Comput.
  
  Volume: 10 Issue: 3 Pages: 1062-1073
- DOI
  10.1021/ct401014p
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22000009, KAKENHI-PROJECT-23550086, KAKENHI-PROJECT-25288032
[Journal Article] Self-Accelerating CO Sorption in a Soft Nanoporous Crystal2014
- Author(s)
  Hiroshi Sato, Wataru Kosaka, Ryotaro Matsuda, Akihiro Hori, Yuh Hijikata, Rodion V. Belosludov, Shigeyoshi Sakaki, Masaki Takata, Susumu Kitagawa
- Journal Title
  
  Science
  
  Volume: 343 Issue: 6167 Pages: 167-170
- DOI
  10.1126/science.1246423
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22000009, KAKENHI-PROJECT-25000007, KAKENHI-PROJECT-25620187
[Journal Article] Interaction of Various Gas Molecules with Paddle-Wheel-Type Open Metal Sites of Porous Coordination Polymers : Theoretical Investigation2014
- Author(s)
  Yuh Hijikata and Shigeyoshi Sakaki
- Journal Title
  
  Inorg. Chem.
  
  Volume: 53 Issue: 5 Pages: 2417-2426
- DOI
  10.1021/ic402172v
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22000009
[Journal Article] Generation of Dihydrogen Molecule and Hydrosilylation of Carbon Dioxide Catalyzed by Zinc Hydride Complex : Theoretical Understanding and Prediction2014
- Author(s)
  Milind M. Deshmukh and Shigeyoshi Sakaki
- Journal Title
  
  Inorg. Chem.
  
  Volume: 53 Issue: 16 Pages: 8485-8493
- DOI
  10.1021/ic501058j
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22000009
[Journal Article] Theoretical Mechanistic Study of Novel Ni (0)-Catalyzed [6-2+2] Cycloaddition Reactions of Isatoic Anhydrides with Alkynes : Origin of Facile Decarboxylation2013
- Author(s)
  Guan, W. ; Sakaki, S. ; Kurahashi, T. ; Matsubara, S.
- Journal Title
  
  Organometallics
  
  Volume: 32 Issue: 24 Pages: 7564-7574
- DOI
  10.1021/om401061s
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22000009
[Journal Article] Theoretical Study of Mononuclear Nickel (I), Nickel (O). Copper (I), and Cobalt (I) Dioxygen Complexes : New Insight into Differences and Similarities in Geometry and Bonding Nature2013
- Author(s)
  Yue Chen, Shigeyoshi Sakaki
- Journal Title
  
  Inorg. Chem.
  
  Volume: 52 Issue: 22 Pages: 13146-13159
- DOI
  10.1021/ic402059b
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22000009
[Journal Article] Unexpected Electronic Process of H2 Activation by a New Nickel Borane Complex : Comparison with the Usual Homolytic and Heterolytic Activations2013
- Author(s)
  Guixang Zeng, Shigeyoshi Sakaki
- Journal Title
  
  Inorg. Chem.
  
  Volume: 52 Issue: 14 Pages: 2844-2853
- DOI
  10.1039/c2dt32685j
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22000009
[Journal Article] Theoretical Study of Reactivity of Ge (II)-hydride Compound : Comparison with Rh(I)- Hydride Complex and Predict ion ofFull Catalytic Cycle by Ge (II)-hydride2013
- Author(s)
  Nozomi Takagi, Shigeyoshi Sakaki
- Journal Title
  
  J. Am. Chem. Soc.
  
  Volume: 135 Issue: 24 Pages: 8955-8965
- DOI
  10.1021/ja402039b
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22000009
[Journal Article] Consistent Scheme for Computing Standard Hydrogen Electrode and Redox Potentials2013
- Author(s)
  Toru Matsui, Yasutaka Kitagawa, Mitsutaka Okumura, Yasuteru Shigeta, and Shigeyoshi Sakaki
- Journal Title
  
  Journal of Computational Chemistry
  
  Volume: 34 Issue: 1 Pages: 21-26
- DOI
  10.1002/jcc.23100
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-11J06630, KAKENHI-PROJECT-22000009, KAKENHI-PROJECT-22685003, KAKENHI-PUBLICLY-25104716, KAKENHI-PUBLICLY-24108721
[Journal Article] Interests in new heterodinuclear transition-metal/main-group-metal complexes : DFT study of electronic structure and mechanism of fluoridesensing function2013
- Author(s)
  Wei Guan, Shinichi Yamabe and Shigeyoshi Sakaki
- Journal Title
  
  Dalton Trans.
  
  Volume: 42 Issue: 24 Pages: 8717-8728
- DOI
  10.1039/c3dt50597a
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22000009
[Journal Article] Levoglucosan Formation from Crystalline Cellulose : Importance of a Hydrogen Bonding Network in the Reaction2013
- Author(s)
  Takashi Hosoya and Shigeyoshi Sakaki
- Journal Title
  
  Chem Sus Chem
  
  Volume: 6 Issue: 12 Pages: 2356-2368
- DOI
  10.1002/cssc.201300338
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22000009
[Journal Article] NMR shielding constants of CuX, AgX, and AuX (X=F, Cl, Br, and I) investigated by density functional theory based on the Douglas-Kroll-Hess hamiltonian2013
- Author(s)
  Terutaka Yoshizawa, Shigeyoshi Sakaki
- Journal Title
  
  J. Comp. Chem.
  
  Volume: 34 Issue: 12 Pages: 1013-1023
- DOI
  10.1002/jcc.23224
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22000009
[Journal Article] Crucial Role of Ni(I) Intermediate in Ni-Catalyzed Direct Carboxylation of Aryl Chlo-ride with CO2 : A Theoretical Study2013
- Author(s)
  Fareed Bhasha Sayyed, Yasushi Tsuji, Shigeyoshi Sakaki
- Journal Title
  
  Chem. Commun.
  
  Volume: 49 Issue: 15 Pages: 10715-10717
- DOI
  10.1021/om400636r
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22000009, KAKENHI-PROJECT-23350042, KAKENHI-PROJECT-24750088
[Journal Article] A 3D-RISM-SCF method with dual solvent boxes for a highly polarized system : application to 1,6-anhydrosugar formation reaction of phenyl a- and b-D-glucosides under basic conditions2013
- Author(s)
  Shinji Aono, Takashi Hosoya, Shigeyoshi Sakaki
- Journal Title
  
  Phys. Chem. Chem. Phys.
  
  Volume: 15 Issue: 17 Pages: 6368-6381
- DOI
  10.1039/c3cp43892a
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22000009
[Journal Article] Absorption of CO2 and CS2 into the Hofmann-Type Porous Coordination Polymer : Electrostatic versus Dispersion Interactions2013
- Author(s)
  Milind Madhusudan Deshmukh, Masaaki Ohba, Susumu Kitagawa, and Shigeyoshi Sakaki
- Journal Title
  
  J. Am. Chera. Soc.
  
  Volume: 135 Issue: 12 Pages: 4840-4849
- DOI
  10.1021/ja400537f
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22000009, KAKENHI-PROJECT-23245014, KAKENHI-PLANNED-24108102
[Journal Article] Theoretical Study of Inverted Sandwich Type Complexes of 4d Transition Metal Elements: Interesting Similarities to and Differences from 3d Transition Metal Complexes2012
- Author(s)
  Yusaku I. Kurokawa, Shigeyoshi Sakaki (Yusaku I. Kurokawa)
- Journal Title
  
  J. Phys. Chem. A
  
  Volume: 116 Issue: 9 Pages: 2292-2299
- DOI
  10.1021/jp210781v
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22000009
[Journal Article] Evaluation Procedure of Electrostatic Potential in 3D-RISM-SCF Method and Its Application to Hydrolyses of Cis- and Transplatin Complexes2012
- Author(s)
  Shinji Aono, Shigeyoshi Sakaki (Shini Aono)
- Journal Title
  
  J. Phys. Chem. B
  
  Volume: 116 Issue: 43 Pages: 13045-13062
- DOI
  10.1021/jp307879j
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22000009
[Journal Article] Proposal of new QM/MM approach for geometry optimization of periodic molecular crystal: Self-consistent point charge representation for crystalline effect on targetQM molecule2012
- Author(s)
  Shinji Aono, Shigeyoshi Sakaki (Shini Aono)
- Journal Title
  
  Chem. Phys. Lett.
  
  Volume: 77 Pages: 77-82
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22000009
[Journal Article] Oscillator Strength of Symmetry-Forbidden d-d Absorption of Octahedral Transition Metal Complex: Theoretical Evaluation2012
- Author(s)
  Ken Saito, Yoshinori Eishiro, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki (Ken Saito)
- Journal Title
  
  Inorg. Chem.
  
  Volume: 51 Issue: 5 Pages: 2785-2792
- DOI
  10.1021/ic2017402
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22000009
[Journal Article] Formation of a Germylyne Complex : Dehydrogenation of a Hydrido(hydrogermylene)tungsten Complex with Mesityl Isocyanate2012
- Author(s)
  Hisako Hashimoto, Tetsuya Fukuda, Hiromi Tobita, Mausumi Ray, Sakaki Shigeyoshi
- Journal Title
  
  Angewandte Chemie International Edition
  
  Volume: 51 Issue: 12 Pages: 2930-2933
- DOI
  10.1002/anie.201107501
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550054, KAKENHI-PROJECT-22000009, KAKENHI-PROJECT-22350024, KAKENHI-PUBLICLY-23105505, KAKENHI-PLANNED-24109011
[Journal Article] Two-step evaluation of binding energy and potential energy surface of van der Waals complexes2012
- Author(s)
  Milind Deshumukh, Shigeyoshi Sakaki (Milind Deshmukh)
- Journal Title
  
  J. Comp. Chem.
  
  Volume: 33 Issue: 6 Pages: 617-628
- DOI
  10.1002/jcc.21993
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22000009
[Journal Article] Complicated Electronic Process of C-C sigma-Bond Activation of Cyclopropene by Ruthenium and Iridium Complexes: Theoretical Study2012
- Author(s)
  Atsushi Ishikawa, Yudai Tamura, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki (Atsushi Ishikawa)
- Journal Title
  
  Organometallics
  
  Volume: 31 Issue: 23 Pages: 8189-8199
- DOI
  10.1021/om300811g
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22000009
[Journal Article] A Theoretical Study of an Unusual Y-Shaped Three-Coordinate Pt Complex: Pt(0) sigma-Disilane Complex or Pt(II) Disilyl Complex?2012
- Author(s)
  Nozomu Takagi, Shigeyoshi Sakaki (Nozomu Takagi)
- Journal Title
  
  J. Am. Chem. Soc.
  
  Volume: 134 Issue: 28 Pages: 11749-11759
- DOI
  10.1021/ja304110h
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22000009
[Journal Article] Syntheses and Luminescent Properties of 3,5-Diphenylpyrazolato-Bridged Heteropolynuclear Platinum Complexes. The Influence of Chloride Ligands on the Emission Energy Revealed by the Systematic Replacement of Chloride Ligands by 3,5-Dimethylpyrazolate2012
- Author(s)
  Seiji Akatsu, Yasunori Kanematsu, Taka-aki Kurihara, Shota Sueyoshi, Yasuhiro Arikawa, Masayoshi Onishi, Yoshihide Nakao, Shigeyoshi Sakaki et al. (S. Akatsu)
- Journal Title
  
  Inorg. Chem.
  
  Volume: 51 Issue: 15 Pages: 7977-7992
- DOI
  10.1021/ic202663q
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22000009, KAKENHI-PROJECT-24550081
[Journal Article] Theoretical Study on the Transition-Metal Oxoboryl Complex: M-BO Bonding Nature, Mechanism of the Formation Reaction, and Prediction of a New Oxoboryl Complex2012
- Author(s)
  Guixiang Zeng, Shigeyoshi Sakaki (Guixiang Zeng)
- Journal Title
  
  Inorg. Chem.
  
  Volume: 51 Issue: 8 Pages: 4597-4605
- DOI
  10.1021/ic202499u
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22000009
[Journal Article] Theoretical Study on High-Spin to Low-Spin Transition of {Fe(pyrazine)[Pt(CN)4]} : Guest-Induced Entropy Decrease2011
- Author(s)
  H.Ando, Y.Nakao, H.Sato, M.Ohba, S.Kitagawa, S.Sakaki
- Journal Title
  
  Chem.Phys.Lett.
  
  Volume: 511 Pages: 399-404
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22000009
[Journal Article] Binding energy of gas molecule with two pyrazine molecules as organic linker in meal-organic framework : its theoretical evaluation and understanding of determining factors2011
- Author(s)
  M.Deshmukh, S.Sakaki
- Journal Title
  
  Theor.Chem.Acc.
  
  Volume: 130 Issue: 2-3 Pages: 475-482
- DOI
  10.1007/s00214-011-1025-6
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22000009
[Journal Article] Theoretical Study of Pt(PR3)2(AlC13) (R=H, Me, Ph, or Cy) Including an Unsupported Bond between Transition Metal and Non-Transition Metal Elements ; Geometry, Bond Strength, and Prediction2011
- Author(s)
  S Tsukamoto, S.Sakaki
- Journal Title
  
  J.Phys.Chem.A
  
  Volume: 115 Issue: 30 Pages: 8520-8527
- DOI
  10.1021/jp202829w
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22000009
[Journal Article] Noble Reaction Features of Bromoborane in Oxidative Addition of B-Br σ-Bond to M(PMe3)2 (M=Pt or Pd) : Theoretical Study2011
- Author(s)
  G.Zeng, S.Sakaki
- Journal Title
  
  Inorg.Chem.
  
  Volume: 50 Issue: 11 Pages: 5290-5297
- DOI
  10.1021/ic200749w
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22000009
[Journal Article] Theoretical study on aquation reaction of cis-platin complex : RISM-SCF-SEDD, a hybrid approach of accurate quantum chemical method and statistical mechanics2011
- Author(s)
  D.Yokogawa, K.Ono, H.Sato, S.Sakaki
- Journal Title
  
  Dalton Trans.
  
  Volume: 40 Issue: 42 Pages: 11125-11130
- DOI
  10.1039/c1dt10703h
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-09J02201, KAKENHI-PROJECT-22000009, KAKENHI-PUBLICLY-22018016
[Journal Article] Theoretical Study of Photoinduced Epoxidation of 01efins Catalyzed by Ruthenium Porphyrin2011
- Author(s)
  A.Ishikawa, S.Sakaki
- Journal Title
  
  J.Phys.Chem.A
  
  Volume: 115 Issue: 18 Pages: 4774-4785
- DOI
  10.1021/jp200650q
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22000009
[Journal Article] Solvation structure of coronene-transition metal complex : a RISM-SCF study2011
- Author(s)
  Sato, H; Kikumori, C; Sakaki, S
- Journal Title
  
  Phys.Chem.Chem‥Phys.
  
  Volume: 13 Issue: 1 Pages: 309-313
- DOI
  10.1039/c0cp01464h
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22000009
[Journal Article] Theoretical Study of Excited States of Pyrazolate-bridged and Pyridinethiolate-bridged Dinuclear Platinum(II) Complexes : Relation between Geometries of Excited States and Phosphorescence Spectra2011
- Author(s)
  K.Saito, Y.Nakao, K.Umakoshi, S.Sakaki
- Journal Title
  
  Inorg.Chem.
  
  Volume: 50(in press)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22000009
[Journal Article] Multi-State CASPT2 Study of Native Iron (III)-dependent Catechol Dioxygenase and Its Functional Models : Electronic Structure and Ligand-to-Metal Charge-Transfer Excitation2011
- Author(s)
  N.Nakatani, Y.Hitomi, S.Sakaki
- Journal Title
  
  J.Phys.Chem.B
  
  Volume: 115 Issue: 16 Pages: 4781-4789
- DOI
  10.1021/jp110045f
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22000009
[Journal Article] Theoretical Study of Excited States of Pyrazolate- and Pyridinethiolate-Bridged Dinuclear Platinum(II) Complexes : Relationship between Geometries of Excited States and Phosphorescence Spectra2010
- Author(s)
  K.Saito, Y.Nakao, K.Umakoshi, S.Sakaki
- Journal Title
  
  Inorg.Chem..
  
  Volume: 49 Pages: 8977-8985
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22000009
[Journal Article] Experimental and Theoretical Study of a Tungsten Dihydride Silyl Complex : New Insight into Its Bonding Nature and Fluxional Behavior2010
- Author(s)
  M.Ray, Y.Nakao, H.Sato, S.Sakaki, T.Watanabe, H.Hashimoto, H.Tobita
- Journal Title
  
  Organometallics
  
  Volume: 29 Pages: 6267-6281
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22000009
[Journal Article] Theoretical Study of 1,6-Anhydrosugar Formation from Phenyl D-Glucosides under Basic Condition : Reasons for Higher Reactivity of beta-Anomer2010
- Author(s)
  T.Hosoya, Y.Nakao, H.Sato, S.Sakaki
- Journal Title
  
  J.Org.Chem.
  
  Volume: 75 Pages: 8400-8409
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22000009
[Journal Article] Pd(II)-Promoted Direct Cross-Coupling Reaction of Arenes via Highly Regioselective Aromatis C-H Activation : A Theoretical Study2010
- Author(s)
  A.Ishikawa, Y.Nakao, H.Sato, S.Sakaki
- Journal Title
  
  Dalton Transaction
  
  Volume: 39 Pages: 3279-3289
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22000009
[Journal Article] Inverted Sandwich Type Dinuclear Chromium(I) Complex and Its Analogues of Scandium(I), Titanium(I), Vanadium(I), Manganese(I), and Iron(I): Theoretical Study of Electronic Structure and Bonding Nature2010
- Author(s)
  Kurokawa, Y. ?I.; Nakao, Y.; Sakaki, S.
- Journal Title
  
  J. Phy. Chem. A (in press)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066006
[Journal Article] {2+2} Cycloaddition of Alkyne with Titanium-Imido Complex. Theoretical Study of Determining Factor of Reactivity and Regioselectivity2010
- Author(s)
  N.Ochi, Y.Nakao, H.Sato, S.Sakaki
- Journal Title
  
  J.Phys.Chem.A
  
  Volume: 114 Pages: 659-665
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066009
[Journal Article] Comparison of Electronic Structures and Light-induced Excited Spin State Trapping between [Fe(2-picolylamine)_3]^<2+> and Its Iron(III) Analogue2010
- Author(s)
  H.Ando, Y.Nakao, H.Sato, S.Sakaki
- Journal Title
  
  Dalton Trans.
  
  Volume: 39 Pages: 183-1845
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066009
[Journal Article] Bonding Nature of Open-Lantern-type Dinuclear Cr (II) Complexes. Theoretical Study with the MRMP2 Method2009
- Author(s)
  Y.-I.Korokawa, Y.nakao, S.Sakaki
- Journal Title
  
  J.Phys.Chem.A 113
  
  Pages: 3202-3209
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350009
[Journal Article] Bonding Nature of Open-Lantern-type Dinuclear Cr(II) Complexes. Theoretical Study with the MRMP2 Method2009
- Author(s)
  Korokawa, Y.-I.; Nakao, Y.; Sakaki, S.
- Journal Title
  
  J.Phys.Chem.A 113
  
  Pages: 3202-3209
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066009
[Journal Article] A highly parallelizable integral equation theory for three dimensional solvent distribution function: Application to biomolecules2009
- Author(s)
  D. Yokogawa、H. Sato、T. Imai、S. Sakaki
- Journal Title
  
  J. Chem. Phys. 130(6)
- NAID
  120002383975
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066009
[Journal Article] How to stabilize eta(3)-Silapropargyl/Alkynylsilyl Complex of [CpL2M](+)(L=CO,PMe3, or PF3 and M=W or Mo) : Theoretical Prediction2009
- Author(s)
  M. Ray、Y. Nakao、H. Sato、H. Sakaba、S. Sakaki
- Journal Title
  
  Organometallics 28(1)
  
  Pages: 65-73
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066009
[Journal Article] A systematic understanding of orbital energy shift in polar solvent2009
- Author(s)
  K. Iida、D. Yokogawa、H. Sato、S. Sakaki
- Journal Title
  
  J. Chem. Phys. 130(4)
- NAID
  120002383976
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066009
[Journal Article] How to Stabilize η^3-Silapropargyl/Alkynylsilyl Complex of [CpL_2M]^<(+)> (L=CO, PMe_3, or PF_3 and M=W or Mo) : Theoretical Prediction2009
- Author(s)
  M.Ray, Y.Nakao, H.Sato, H.Sakaba, S.Sakaki
- Journal Title
  
  Organometallics 28
  
  Pages: 65-73
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350009
[Journal Article] New Palladium(II) Complex of P, S-Containing Hybrid Calixphyrin. Theoretical Study of Electronic Structure and Reactivity for Oxidative Addition2009
- Author(s)
  Ochi, N.; Nakao, Y.; Sato, H.; Matano, Y.; Imahori, H.; Sakaki, S.
- Journal Title
  
  J. Am. Chem. Soc. 131
  
  Pages: 10955-10963
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066009
[Journal Article] Oxygen Atom Transfer Reactions of Iridium and Osmium Complexes: Theoretical Study of Characteristic Features and Significantly Large Differences Between These Two Complexes2009
- Author(s)
  Ishikawa, A.; Nakao, Y.; Sato, H.; Sakaki, S.
- Journal Title
  
  Inorg. Chem. 48
  
  Pages: 8154-8163
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066006
[Journal Article] A Theoretical Study of Nickel(O)-Catalyzed Phenylcyanation of Alkynes. Reaction Mechanism and Regioselectivity2009
- Author(s)
  Y.Ohnishi, Y.Nakao, H.Sato, S.Sakaki
- Journal Title
  
  Organometallics 28
  
  Pages: 2583-2594
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066006
[Journal Article] A highly parallelizable integral equation theory for three dimensional solvent distribution function : Application to biomolecules2009
- Author(s)
  D. Yokogawa、H. Sato、T. Imai、S. Sakaki
- Journal Title
  
  J. Chem. Phys. 130(6)
- NAID
  120002383975
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066006
[Journal Article] Bonding Nature of Open-Lantern-type Dinuclear Cr(II) Complexes. Theoretical Study with the MRMP2 Method2009
- Author(s)
  Korokawa, Y.-I.; Nakao, Y.; Sakaki, S.
- Journal Title
  
  J. Phys. Chem. A 113
  
  Pages: 3202-3209
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066006
[Journal Article] A systematic understanding of orbital energy shift in polar solvent2009
- Author(s)
  K. Iida、D. Yokogawa、H. Sato、S. Sakaki
- Journal Title
  
  J. Chem. Phys. 130(4)
- NAID
  120002383976
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066006
[Journal Article] Theoretical Study of Dioxygen Activation Mechanism in Iron(III) Catechol Dioxygenase : "Oxygen Activation" vs. "Substrate Activation"2009
- Author(s)
  N.Nakatani, Y.Nakao, H.Sato, S.Sakaki
- Journal Title
  
  J.Phys.Chem.B 113
  
  Pages: 4826-4836
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066006
[Journal Article] New Palladium(II) Complex of P, S-Containing Hybrid Calixphyrin. Theoretical Study of Electronic Structure and Reactivity for Oxidative Addition2009
- Author(s)
  Ochi, N.; Nakao, Y.; Sato, H.; Matano, Y.; Imahori, H.; Sakaki, S.
- Journal Title
  
  J.Am.Chem.Soc. 131
  
  Pages: 10955-10963
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066009
[Journal Article] How to Stabilize η_3-Silapropargyl/Alkynylsilyl Complex of [CpL_2M]^(+) (L=CO, PMe_3, or PF_3 and M=W or Mo) : Theoretical Prediction2009
- Author(s)
  M.Ray, Y.Nakao, H.Sato, H.Sakaba, S.Sakaki
- Journal Title
  
  Organometallics 28
  
  Pages: 65-73
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066006
[Journal Article] How to stabilize eta(3)-Silapropargyl/Alkynylsilyl Complex of [CpL2M](+)(L=CO,PMe3, or PF3 and M=W or Mo)2009
- Author(s)
  M. Ray、Y. Nakao、H. Sato、H. Sakaba、S. Sakaki
- Journal Title
  
  Theoretical Prediction、Organometallics 28(1)
  
  Pages: 65-73
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066006
[Journal Article] Study of temperature dependence of the reaction of NO3 with CH3I and estimation of its impact on atmospheric iodine chemistry2008
- Author(s)
  Y. Nakano、H. Ukeguchi、T. Ishiwata、Y. Kanaya、H. Tachikawa、A. Ikeda、S. Sakaki、M. kawasaki
- Journal Title
  
  Bulletin of the Chem. Soci.of Japan 81(8)
  
  Pages: 938-946
- NAID
  130004152499
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066006
[Journal Article] Frontier Orbital Consistent Quantum Capping Potential(FOC-QCP)for Bulky Ligand of Transition Metal Complexes2008
- Author(s)
  Y. Ohnishi, Y. Nakao, H. Sato, and S. Sakaki
- Journal Title
  
  J. Phys. Chem. A 112
  
  Pages: 1946-1955
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066006
[Journal Article] Theoretical Study of Pyrazolate-Bridged Dinuclear Platinum(II) Complexes : Interesting Potential Energy Curve of the Lowest Energy Triplet Excited State and Phosphorescence Spectra2008
- Author(s)
  Ken Saito, Yoshihide Nakao and Shigeyoshi Sakaki
- Journal Title
  
  Inorg. Chem. 47
  
  Pages: 5033-5035
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066006
[Journal Article] Why Does Fluoride Anion Accelerate Transmetalation between Vinylsilane and Palladium (II)-Vinyl Complex? Theoretical Study2008
- Author(s)
  Akihiro Sugiyama, Yu-ya Ohnishi, Mayu Nakaoka, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki, Yoshiaki Nakan and Tamejiro Hivama
- Journal Title
  
  J. Am. Chem. Soc. 130
  
  Pages: 12975-12985
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066006
[Journal Article] Theoretical Study of Pyrazolate-Bridged Dinuclear Platinum(II) Complexes: Interesting Potential Energy Curve of the Lowest Energy Triplet Excited State and Phosphorescence Spectra2008
- Author(s)
  Saito, K.; Nakao, Y.; Sakaki, S.
- Journal Title
  
  Inorg. Chem. 47
  
  Pages: 4329-4337
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066006
[Journal Article] Theoretical Study of Pyrazolate -Bridged Dinuclear Platinum(II) Complexes : Interesting Potential Energy Curve of the Lowest Energy Triplet Excited State and Phosphorescence Spectra2008
- Author(s)
  K. Saito、Y. Nakao、S. Sakaki
- Journal Title
  
  Inorg. Chem. 47
  
  Pages: 5033-5035
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066006
[Journal Article] Reply to 'Comment on' A new population analysis : Dipole-moment-conserving charge -set'2008
- Author(s)
  H. Sato、S. Sakaki
- Journal Title
  
  Chem. Phys. Lett. 451(1-3)
  
  Pages: 171-174
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066006
[Journal Article] Why Does Fluoride Anion Accelerate Transmetalation between Vinylsilane and Palladium(II)-Vinyl Complex? Theoretical Study2008
- Author(s)
  Sugiyama, A.; Ohnishi, Y. -y.; Nakaoka, M.; Nakao, Y.; Sato, H.; Sakaki S. Nakao, Y.; Hiyama
- Journal Title
  
  J. Am. Chem. Soc. 130
  
  Pages: 12975-12985
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066009
[Journal Article] Solvation effects in oxidative addition reaction of Methyliodide to Pt(II) complex : A theoretical study with RISM-SCF method2008
- Author(s)
  S. Hayaki、D. Yokogawa、H. Sato、S. Sakaki
- Journal Title
  
  Chemical Phys. Lett 458
  
  Pages: 329-332
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066006
[Journal Article] Frontier orbital consistent quantum capping potential(FOC-QCP)for bulky ligand of transition metal complexes2008
- Author(s)
  Y. Ohnishi, Y. Nakao, H. Sato, S. Sakaki
- Journal Title
  
  Journal of Physical Chemistry 112
  
  Pages: 1946-1955
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066009
[Journal Article] Heteropolynuclear complexes of 3,5-dimethylpyrazolate [Pt2M4(Me(2)pz)(8)] (M=Ag, Cu). Highly luminescent character of the triplet excited state based on mixed-metal cores2008
- Author(s)
  K. Umakoshi、T. Kojima、K. Saito、S. Akatsu、M. Ohnishi、S. Ishizaka、N. Kitamura、Y. Nakao、S. Ssakaki、Y. Ozawa
- Journal Title
  
  Inorganic Chem. 47(12)
  
  Pages: 5033-5035
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066006
[Journal Article] Regioselective beta-metalation of meso-phosphanyl porphyrins. Structure and optical properties of porphyrin dimmers linked by peripherally fused phosphametallacycles2008
- Author(s)
  Y. Matano、T. Miyajima、N. Ochi、T. Nakabuchi、M. Shiro、Y. Nakao、S. Sakaki、H. Imahori
- Journal Title
  
  J. Am. Chem. Soc. 130(14)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066006
[Journal Article] Reply to' Comment on 'A new population analysis : Dipole-moment-conserving charge-set'2008
- Author(s)
  H. Sato and S. Sakaki
- Journal Title
  
  J. Phyc.Chem. 451
  
  Pages: 171-174
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066009
[Journal Article] Why does fluoride anion accelerate transmetalation between vinylsilane and palladium(II)-Vinyl complex?Theoretical Study2008
- Author(s)
  A. Sugiyama、Y. Ohnishi、M. Nakaoka、Y. Nakao、H. Sato、S. Sakaki、Y. Nakao、T. Hiyama
- Journal Title
  
  J. Am. Chem. Soc. 130
  
  Pages: 12975-12985
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066006
[Journal Article] Frontier Orbital Consistent Quantum Capping potential (FOC-QCP) for Bulky Ligand of Transition Metal Complexes2008
- Author(s)
  Y. Ohishi、Y. Nakao、H. Sato、S. Sakaki
- Journal Title
  
  J. Phys. Chem. A 112
  
  Pages: 1946-1955
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066006
[Journal Article] Frontier orbital consistent quantum capping potential(FOC-OCP)for bulky ligand of transition metal complexes2008
- Author(s)
  Y. Ohnishi, Y. Nakao, H. Sato and S. Sakaki
- Journal Title
  
  J. Phyc. Chem. A 112
  
  Pages: 1946-1955
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066009
[Journal Article] Why Does Fluoride Anion Accelerate Transmetalation between Vinylsilane and Palladium(II)-Vinyl Complex? Theoretical Study2008
- Author(s)
  Sugiyama, A.; Ohnishi, Y.-y.; Nakaoka, M.; Nakao, Y.; Sato, H.; Sakaki, S.; Nakao, Y.; Hiyama, J.
- Journal Title
  
  Am. Chem. Soc. 130
  
  Pages: 12975-12985
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066006
[Journal Article] Binding energies and bonding nature of MX(CO) (PH3) (2) (C-60) (M=Rh or Ir, X=H or Cl) : Theoretical study2007
- Author(s)
  A., Ikeda, Y., Kameno, Y., Nakao, S., Sakaki
- Journal Title
  
  Journal of Organometallic Chemistry 692
  
  Pages: 299-306
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-18350005
[Journal Article] Thoretical study of low-spin, high-spin,andintermediate-spin states of [Fe-III8pap)(2)](+) (pap=N-2-pyridylmethylidene-2-hydroxyphenylaminato). Mechanism of light-induced wxcited spin state trapping2007
- Author(s)
  H., ando, Y., Nakao, H., Sato, S., Sakaki
- Journal Title
  
  Journal of Physical Chem. A 111
  
  Pages: 5515-5522
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-18350005
[Journal Article] Theoretical Study of C-H and N-H σ-Bond Activation Reactions by Titinium(IV)-Imido Complex. Well Understanding based on Orbital Interaction and Theoretical Proposal for N-H σ-Bond Activation of Ammonia2007
- Author(s)
  Ochi, N.; Nakao, Y.; Sato, H.; Sakaki, S.
- Journal Title
  
  J. Am. Chem. Soc. 129
  
  Pages: 8615-8624
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066006
[Journal Article] Osidation reaction by xanthine oxidase. Theoretical study of reaction mechanism2007
- Author(s)
  T., Amano, N., Ochi, H., Sato, S., Sakaki
- Journal Title
  
  Journal of the American Chem. Society 129
  
  Pages: 8131-8138
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-18350005
[Journal Article] Theoretical study of oxidative additions of H-2 and MeCN to a nickel(0) complex : Significantly large correlation effects and characteristic features of the reaction2007
- Author(s)
  Yu-ya Ohnishi, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki
- Journal Title
  
  Journal of Physical Chemistry A 111
  
  Pages: 7915-7924
- Data Source
  KAKENHI-PROJECT-18066006
[Journal Article] Binding energies and bonding nature of MX(CO)(PH3)(2)(C-60)(M=Rh or Ir, X=H or Cl): Theoretical study2007
- Author(s)
  A. Ikeda, Y. Kameno, Y. Nakao, S. Sakaki
- Journal Title
  
  Journal of Organometallic Chemistry 692
  
  Pages: 299-306
- Description
  「研究成果報告書概要(和文)」より
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18350005
[Journal Article] Theoretical study of tungsten eta(3)-Silaallyl/eta(3)-Vinylsilyl and vinyl silylene complexes : Interesting bonding nature and relative stability2007
- Author(s)
  Mausumi Ray, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki
- Journal Title
  
  Organometallics 26
  
  Pages: 4413-4423
- Data Source
  KAKENHI-PROJECT-18066006
[Journal Article] Theoretical study of C-H and N-H sigma-bond activation reactions by titinium(IV)-imido complex. Good understanding based on orbital interaction and theoretical proposal for N-H sigma-bond activation of ammonia2007
- Author(s)
  Noriaki Ochi, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki
- Journal Title
  
  Journal of the American Chemical Society 129
  
  Pages: 8615-8624
- Data Source
  KAKENHI-PROJECT-18066006
[Journal Article] Binding Energies and Bonding Nature of MX(CO)(PH3)2(C60)(M=Rh or Ir; X=H or Cl). Theoretical Study2007
- Author(s)
  A. Ikeda, Y. Kameno, Y. Nakao, H. Sato, S. Sakaki
- Journal Title
  
  J. Organomet. Chem. 692
  
  Pages: 299-306
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] Thoretical study of low-spin, high-spin, andintermediate-spin states of[Fe-III8pap)(2)](+)(pap=N-2-pyridylmethylidene-2-hydroxyphenylaminato). Mechanism of light-induced wxcited spin state trapping.2007
- Author(s)
  H. Ando, Y. Nakao, H. Sato, S. Sakaki
- Journal Title
  
  Journal of Physical Chem. A 111
  
  Pages: 5515-5522
- Description
  「研究成果報告書概要(和文)」より
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18350005
[Journal Article] Binding Energies and Bonding Nature of MX(CO)(PH_3)_2(C_<60>) (M =Rh or Ir; X = H or Cl). Theoretical Study2007
- Author(s)
  A.Ikeda, Y.Kameno, Y.Nakano, H.Sato, S.Sakaki
- Journal Title
  
  J.Organometallic.Chem. 392
  
  Pages: 299-303
- Data Source
  KAKENHI-PROJECT-17651057
[Journal Article] Osidation reaction by xanthine oxidase. Theoretical study of reaction mechanism.2007
- Author(s)
  T. Amano, N. Ochi, H. Sato, S. Sakaki
- Journal Title
  
  Journal of the American Chem. Society 129
  
  Pages: 8131-8138
- Description
  「研究成果報告書概要(和文)」より
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18350005
[Journal Article] Localization or Delocalization in the Electronic Structure of Creutz-Taube-Type Complexes in Aqueous Solution2007
- Author(s)
  Yokogawa, D.; Sato, H.; Nakao, Y.; Sakaki, S.
- Journal Title
  
  Inorg. Chem. 46
  
  Pages: 1966-1974
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066006
[Journal Article] Theoretical study of low-spin, high-spin, and intermediate-spin states of [Fe-III(pap)(2)](+) (pap = N-2-pyridylmethylidene-2-hydroxyphenylaminato). Mechanism of light-induced excited spin state trapping2007
- Author(s)
  Hideo Ando, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki
- Journal Title
  
  Journal of Physical Chemistry A 111
  
  Pages: 5515-5522
- Data Source
  KAKENHI-PROJECT-18066006
[Journal Article] Theoretical Study of Low-Spin, High-Spin, and Intermediate-Spin States of [Fe-III(pap)(2)]+ (pap = N-2-pyridylmethylidene-2-hydroxyphenylaminato). Mechanism of Light-Induced Excited Spin State Trapping2007
- Author(s)
  H. Ando, Y. Nakao, H. Sato, S. Sakaki
- Journal Title
  
  Journal of Physical Chem. A 111
  
  Pages: 5515-5522
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18350005
[Journal Article] Localization or delocalization in the electronic structure of Creutz-Taube-type complexes in aqueous solution2007
- Author(s)
  D., Yokogawa, Y., Nakao, H., Sato, S., Sakaki
- Journal Title
  
  Inorganic Chemistry 46
  
  Pages: 1966-1974
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-18350005
[Journal Article] Oxidation reaction by xanthine oxidase. Theoretical study of reaction mechanism2007
- Author(s)
  T. Amano, N. Ochi, H. Sato, S. Sakaki
- Journal Title
  
  Journal of the American Chemical society 129
  
  Pages: 8131-8138
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066009
[Journal Article] Localization or delocalization in the electronic structure of Creutz-Taube-type complexes in aqueous solution2007
- Author(s)
  D. Yokogawa, Y. Nakao, H. Sato, S. Sakaki
- Journal Title
  
  Inorganic Chemistry 46
  
  Pages: 1966-1974
- Description
  「研究成果報告書概要(和文)」より
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18350005
[Journal Article] Oxidation reaction by xanthine oxidase. Theoretical study of reaction mechanism2007
- Author(s)
  Tatsuo Amano, Noriaki Ochi, Hirofumi Sato, Shigeyoshi Sakaki
- Journal Title
  
  Journal of the American Chemical Society 129
  
  Pages: 8131-8138
- Data Source
  KAKENHI-PROJECT-18066006
[Journal Article] Electronic structure and solvation structure of [Ru(CN)(6)](4-/3-) in aqueous solution : A RISM-SCF study2007
- Author(s)
  Hirofumi Sato, Ippei Kawamoto, Daiske Yokogawa, Shigeyoshi Sakaki
- Journal Title
  
  JOURNAL OF MOLECULAR LIQUIDS 136
  
  Pages: 194-198
- Data Source
  KAKENHI-PROJECT-18066006
[Journal Article] Theoretical Study of Low-Spin, High-Spin, and Intermediate-Spin States of [FeIII(pap)2]+ (pap=N-2-pyridyl-methylidene-2-hydroxy-phe nylaminato). Mechanism of Light-Induced Excited Spin State Trapping2007
- Author(s)
  Ando, H.; Nakao, Y.; Sato, H.; Sakaki, S.
- Journal Title
  
  J. Phys. Chem. A 111
  
  Pages: 5515-5522
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066006
[Journal Article] Binding energies and bonding nature of MX (CO) (PH3) (2) (C-60) (M=Rh or Ir, X=H or C1) : Theoretical study2007
- Author(s)
  A. Ikeda, Y. Kameno, Y. Nakao, S. Sakaki
- Journal Title
  
  Journal of Organometallic Chemistry 692
  
  Pages: 299-306
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18350005
[Journal Article]2007
- Author(s)
  Ohnishi, Y.-y.; Nakao, Y.; Sato, H.; Sakaki, S.
- Journal Title
  
  J. Phys. Chem. A 112
  
  Pages: 1946-1955
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066006
[Journal Article] Theoretical Study of Oxidative Additions of H2 and MeCN to Nickel(0) Complex: Significantly Large Correlation Effects and Characteristic Features of the Reaction2007
- Author(s)
  Ohnishi, Y.; Nakao, Y.; Sato, H.; Sakaki, S.
- Journal Title
  
  J. Phys. Chem. A 111
  
  Pages: 7915-7924
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066006
[Journal Article] Theoretical Study of Tungsten η^3-Silaallyl/η^3-Vinylsilyl and Vinyl Silvlene Complexes: Interesting Bonding Nature2007
- Author(s)
  R. Mausumi, Y. nakao, H. Sato, S. Sakaki
- Journal Title
  
  Organometallics 26
  
  Pages: 4413-4423
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066009
[Journal Article] Frontier Orbital Consistent Quantum Capping Potential (FOC-QCP) for Bulky Ligand of Transition Metal Complexes2007
- Author(s)
  Ohnishi, Y. -y.; Nakao, Y.; Sato, H.; Sakaki S.
- Journal Title
  
  J. Phys. Chem. A 112
  
  Pages: 1946-1955
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066009
[Journal Article] Theoretical Study Of Oxidative Additions of H_2 and MeCN to a Nickel(0)Complex: significantly Large Correlation2007
- Author(s)
  Y. Ohnishi, Y. Nakao, H. Sato, S. Sakaki
- Journal Title
  
  Journal of Physical Chemistry 11
  
  Pages: 7915-7924
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066009
[Journal Article] Theoretical Study of Tungstenη3-Silaallyl/η3- Vinylsilyl and Vinyl Silylene Complexes: Interesting Bonding Nature and Relative Stability2007
- Author(s)
  Ray, M.; Nakao, Y.; Sato, H.; Sakaki, S.
- Journal Title
  
  Organometallics 26
  
  Pages: 4413-4423
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066006
[Journal Article] The barrier origin on the reaction of CO2+OH- in aqueous solution2007
- Author(s)
  Kenji Iida, Daisuke Yokogawa, Hirofumi Sato, Shigeyoshi Sakaki
- Journal Title
  
  Chemical Physics Letters 443
  
  Pages: 264-268
- Data Source
  KAKENHI-PROJECT-18066006
[Journal Article] Solvation Effect on resonance structure: Extracting valence bond-like character from molecular orbitals2006
- Author(s)
  Atsushi Ikeda, Daisuke Yokogawa, Hirofumi Sato, Shigeyoshi Sakaki,
- Journal Title
  
  Chem. Phys. Lett. 424
  
  Pages: 449-452
- Description
  「研究成果報告書概要(和文)」より
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18350005
[Journal Article] New Analysis of Molecular orbital wave functions based on resonance theory2006
- Author(s)
  Atsushi, Ikeda, Yoshihide, Nakao, Shigeyoshi, Sakaki
- Journal Title
  
  J. Phys. Chem. A 108
  
  Pages: 9710-9717
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-18350005
[Journal Article] Deep Blue Mixed-Valenct PtIII-PtIII-PtII Complex[Pt3Br2(・-pz)6](pz=pyrazolate) Showing Valence-Detrapping Behavior in Solution2006
- Author(s)
  K. Umakoshi, T. Kojima, Y. H. Kim, M. Ohnishi, Y. Nakao, S. Sakaki
- Journal Title
  
  Chem. Eur. J. 12
  
  Pages: 6521-6527
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] Deep Blue Mixed-Valenct PtIII-PtIII-PtII Complex [Pt3Br2 (・ -pz) 6] (pz = pyrazolate) Showing Valence-Detrapping Behavior in Solution2006
- Author(s)
  Keisuke Umakoshi, Takashi Kojima, Yung Hun Kim, Masayoshi Ohnishi, Yoshihide Nakao, Shigeyoshi Sakaki
- Journal Title
  
  Chem.Eur.J. 12
  
  Pages: 6521-6527
- Data Source
  KAKENHI-PROJECT-18066006
[Journal Article] Solvation Effect on resonance structure : Extracting valence bond-like character from molecular orbitals2006
- Author(s)
  Atsushi Ikeda, Daisuke Yokogawa, Hirofumi Sato, Shigeyoshi Sakaki
- Journal Title
  
  Chem.Phys.Lett. 424
  
  Pages: 449-452
- Data Source
  KAKENHI-PROJECT-18066006
[Journal Article] Phosphorous-containing hybrid calixphyrins : Promising mixed-donor ligands for visible and efficient palladium catalysts.2006
- Author(s)
  Y.Matano, T.Miyajima, T.Nakabuchi, H.Imahori, N.Ochi, S.Sakaki
- Journal Title
  
  J.Am.Chem.Soc. 128
  
  Pages: 117600-11761
- Data Source
  KAKENHI-PROJECT-18066006
[Journal Article] Silapropargyl/Silaallenyl and Silylene Acetylide Complexes of [Cp(C0)2W]+. Theoretical Study of Their Interesting Bonding Nature and Formation Reaction2006
- Author(s)
  Mausumi Ray, Yoshihide Nakao, Hirofumi Sato, Hiroyuki Sakaba, Shigeyoshi Sakaki
- Journal Title
  
  J.Am.Chem.Soc. 128
  
  Pages: 11927-11939
- Data Source
  KAKENHI-PROJECT-18066006
[Journal Article] New Analysis of Molecular orbital wave functions based on resonance theory2006
- Author(s)
  Atsushi Ikeda, Yoshihide Nakao, Shigeyoshi Sakaki
- Journal Title
  
  J. Phys. Chem. A 108
  
  Pages: 9710-9717
- Data Source
  KAKENHI-PROJECT-18350005
[Journal Article] New Analysis of Molecular orbital wave functions based on resonance theory2006
- Author(s)
  Atsushi Ikeda, Yoshihide Nakao, Shigeyoshi Sakaki
- Journal Title
  
  J.Phys.Chem.A 108
  
  Pages: 9710-9717
- Data Source
  KAKENHI-PROJECT-18066006
[Journal Article] Phosphorous-containing hybrid calixphyrins : Promising mixed-donor ligands for visible and efficient palladium catalysts2006
- Author(s)
  Y., Matano, T., Miyajima, T., Nakabuchi, H., Imahori, N., Ochi, S., Sakaki
- Journal Title
  
  J. Am. Chem. Soc 128
  
  Pages: 11760-11761
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-18350005
[Journal Article] Solvation Effect on resonance structure : Extracting valence bond-like character from molecular orbitals2006
- Author(s)
  Atsushi Ikeda, Daisuke Yokogawa, Hirofumi Sato, Shigeyoshi Sakaki
- Journal Title
  
  Chem. Phys. Lett. 424
  
  Pages: 449-452
- Data Source
  KAKENHI-PROJECT-18350005
[Journal Article] Silapropargyl/Silaallenyl and Silylene Acetylide Complexes of[Cp(CO)_2W]^+. Theoretical Study of Their Interesting Bonding Nature and Formation Reaction2006
- Author(s)
  Mausumi Ray, Yoshihide Nakao, Hirofumi Sato, Hiroyuki Sakaba, and Shigeyoshi Sakaki
- Journal Title
  
  J. Am. Chem. Soc., 128
  
  Pages: 11927-11939
- Description
  「研究成果報告書概要(和文)」より
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18350005
[Journal Article] Deep Blue Mixed-Valenct Pt^<III>Pt^<III>-Pt^<II> Complex [Pt_3Br_2(μ-pz)_6](pz=pyrazolate) Showing Valence-Detrapping Behavior in Solution2006
- Author(s)
  Keisuke Umakoshi, Takashi Kojima, YungHun Kim, Masayoshi Ohnishi, Yoshihide Nakao, Shigeyoshi Sakaki
- Journal Title
  
  Chem. Eur. J. 12
  
  Pages: 6521-6527
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-14078221
[Journal Article] Deep Blue Mixed-Valeact Pt^<III>-Pt-^<III> Pt^<II> Complex [Pt_3Br_2(u-Pz)_6] (pz = pyrazolate) Showing Valence-Detrapping Behavior in Solution2006
- Author(s)
  Keisuke, Umakoshi, Takashi, Kojima, Yung, Hun, Kim, Masayoshi, Ohnishi, Yoshihide, Nakao, Shigeyoshi, Sakaki
- Journal Title
  
  Chem. Eur. J 12
  
  Pages: 6521-6527
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-18350005
[Journal Article] Silapropargyl/Silaallenyl and Silylene Acetylide Complexes of[Cp(CO)2W]+.Theoretical Study of Their Interesting Bonding Nature and Formation2006
- Author(s)
  M. Ray, Y. Nakao, H. Sato, H. Sakaba, S. Sakaki
- Journal Title
  
  J. Am. Chem. Soc. 128
  
  Pages: 11927-11939
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] Silapropargyl/Silaallenyl and Silylene Acetylide Complexes of [Cp(CO)2W]+. Theoretical Study of Their Interesting Bonding Nature and Formation Reaction2006
- Author(s)
  Mausumi Ray, Yoshihide Nakao, Hirofumi Sato, Hiroyuki Sakaba, Shigeyoshi Sakaki
- Journal Title
  
  J. Am. Chem. Soc. 128
  
  Pages: 11927-11939
- Data Source
  KAKENHI-PROJECT-18350005
[Journal Article] Theoretical Study of Rhenium Dimer Complexes: Re-Re Bonding Nature and Electronic Structure2006
- Author(s)
  Saito, K.; Nakao, Y.; Sato, S.; Sakaki, S.
- Journal Title
  
  J. Phys. Chem. A 110
  
  Pages: 9710-971
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066006
[Journal Article] T Silapropargyl/Silaallenyl and Silylene Acetylide Complexes of [Cp(CO)_2W]^+. Theoretical Study of Their Interesting Bonding Nature and Formation Reaction2006
- Author(s)
  Mausumi Ray, Yoshihide Nakao, Hirofumi Sato, Hiroyuki Sakaba, Shigeyoshi Sakaki
- Journal Title
  
  J.Am.Chem.Soc. 128
  
  Pages: 11927-11939
- Data Source
  KAKENHI-PROJECT-17651057
[Journal Article] ruthenium (II)-catalyzed hydrogenation of carbon dioxide to formic acid. Theoretical Study ofSignificant Acceleration by Water Molecule2006
- Author(s)
  Yu-ya Ohnishi, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki
- Journal Title
  
  Organometallics 25
  
  Pages: 3352-3363
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-14078221
[Journal Article] Theoretical Study of Rhenium Dimer Complexes : Re-Re Bonding Nature and Electronic Structure2006
- Author(s)
  Ken Saito, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki
- Journal Title
  
  J.Phys.Chem.A 110
  
  Pages: 9710-9717
- Data Source
  KAKENHI-PROJECT-17651057
[Journal Article] Ruthenium(II)-catalyzed hydrogenation of carbon dioxide to formic acid. Theoretical Study of Significant Acceleration by Water Molecule2006
- Author(s)
  Y. Ohnishi, Y. Nakao, H. Sato, S. Sakaki
- Journal Title
  
  Organometallics 25
  
  Pages: 3352-3363
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] Ruthenium(II)-catalyzed hydrogenation of carbon dioxide to formic acid. Theoretical Study of Significant Acceleration by Water Molecule2006
- Author(s)
  Yu-ya Ohnishi, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki
- Journal Title
  
  Organometallics 25
  
  Pages: 3352-3363
- Data Source
  KAKENHI-PROJECT-17651057
[Journal Article] Silapropargyl/Silaallenyl and Silylene Acetylide Complexes of [Cp(C0)2W]. Theoretical Study of Their Interesting Bonding Nature and Formation Reaction2006
- Author(s)
  Mausumi Ray, Yoshihide Nakao, Hirofumi Sato, Hiroyuki Sakaba, Shigeyoshi Sakaki
- Journal Title
  
  J. Am. Chem. Soc. 128
  
  Pages: 11927-11939
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-14078221
[Journal Article] Phosphorous-containing hybrid calixphyrins: Promising mixed-donor ligands for visible and efficient palladium catalysts2006
- Author(s)
  Y. Matano, T. Miyajima, T. Nakabuchi, H. Imahori, N, Ochi, S. Sakaki
- Journal Title
  
  J. Am. Chem. Soc. 128
  
  Pages: 117600-11761
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] Theoretical Study of Rhenium Dimer Complexes: Re-Re Bonding Nature and Electronic Structure2006
- Author(s)
  K. Saito, Y. Nakao, H. Sato, S. Sakaki
- Journal Title
  
  J. Phys. Chem. A 110
  
  Pages: 9710-9717
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] New Analysis of Molecular orbital wave functions based on resonance theory2006
- Author(s)
  Atsushi Ikeda, Yoshihide Nakao, Shigeyoshi Sakaki,
- Journal Title
  
  J. Phys. Chem. A 108
  
  Pages: 9710-9717
- Description
  「研究成果報告書概要(和文)」より
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18350005
[Journal Article] Ruthenium(II)-catalyzed hydrogenation of carbon dioxide to formic acid. Theoretical Study of Significant Acceleration by Water Molecule2006
- Author(s)
  Yu-ya Ohnishi, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki
- Journal Title
  
  Organometallics 25
  
  Pages: 3352-3363
- Data Source
  KAKENHI-PROJECT-18066006
[Journal Article] Ruthenium(II)-catalyzed hydrogenation of carbon dioxide to formic acid. Theoretical Study of Significant Acceleration by Water Molecule2006
- Author(s)
  Yu-ya Ohnishi, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki
- Journal Title
  
  Organometallics 25
  
  Pages: 3352-3363
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-14078221
[Journal Article] Ruthenium(II)-catalyzed hydrogenation of carbon dioxide to formic acid. Theoretical Study of Significant Acceleration by Water Molecule2006
- Author(s)
  Yu-ya Ohnishi, Yoshihide Nakao, Hirofumi Sato, and Shigeyoshi Sakaki
- Journal Title
  
  Organometallics 25
  
  Pages: 3352-3363
- Description
  「研究成果報告書概要(和文)」より
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18350005
[Journal Article] Theoretical Study of Rhenium Dimer Complexes: Re-Re Bonding Nature and Electronic Structure2006
- Author(s)
  Saito, K.; Nakao, Y.; Sato, S.; Sakaki, S.
- Journal Title
  
  J. Phys. Chem. A 110
  
  Pages: 9710-971
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066009
[Journal Article] Deep Blue Mixed-Valenct Pt^<111>-Pt^<111>-Pt^<11> Complex[Pt_3Br_2(μ-pz)_6](pz=pyrazolate)Showing Valence-Detrapping Behavior in Solution2006
- Author(s)
  Keisuke Umakoshi, Takashi Kojima, Yung Hun Kim, Masayoshi Ohnishi, Yoshihide Nakao, Shigeyoshi Sakaki,
- Journal Title
  
  Chem. Eur. J. 12
  
  Pages: 6521-6527
- Description
  「研究成果報告書概要(和文)」より
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18350005
[Journal Article] Phosphorous-containing hybrid calixphyrins : Promising mixed-donor ligands for visible and efficient palladium catalysts.2006
- Author(s)
  Y.Matano, T.Miyajima, T.Nakabuchi, H.Imahori, N.Ochi, S.Sakaki
- Journal Title
  
  J. Am. Chem. Soc. 128
  
  Pages: 117600-117600
- Data Source
  KAKENHI-PROJECT-18350005
[Journal Article] Ruthenium(II)-catalyzed hydrogenation of carbon dioxide to formic acid. Theoretical Study of Significant Acceleration by Water Molecule2006
- Author(s)
  Yu-ya Ohnishi, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki
- Journal Title
  
  Organometallics 25
  
  Pages: 3352-3363
- Data Source
  KAKENHI-PROJECT-18350005
[Journal Article] Ruthenium(II)-catalyzed hydrogenation of carbon dioxide to formic acid. Theoretical Study of Significant Acceleration by Water Molecule2006
- Author(s)
  Yu-ya, Ohnishi, Yoshihide, Nakao, Hirofumi, Sato, Shigeyoshi, Sakaki
- Journal Title
  
  Otganometallics 25
  
  Pages: 3352-3363
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-18350005
[Journal Article] Silapropargyl/Silaallenyl and Silylene Acetylide Complexes of [Cp(CO)_2W]^+.Theoretical Study of Their Interesting Bonding Nature and Formation Reaction2006
- Author(s)
  Mausumi, Ray, Yoshihide, Nakao, Hirofumi, Sato, Hiroyuki, Sakaba, Shigeyoshi, Sakaki
- Journal Title
  
  J. Am. Chem. Soc 128
  
  Pages: 11927-11939
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-18350005
[Journal Article] Deep Blue Mixed-Valenct PtIII-PtIII-PtII Complex [Pt3Br2 (?-pz)6] (pz = pyrazolate) Showing Valence-Detrapping Behavior in Solution2006
- Author(s)
  Keisuke Umakoshi, Takashi Kojima, Yung Hun Kim, Masayoshi Ohnishi, Yoshihide Nakao, Shigeyoshi Sakaki
- Journal Title
  
  Chem. Eur. J. 12
  
  Pages: 6521-6527
- Data Source
  KAKENHI-PROJECT-18350005
[Journal Article] Theoretical Study of Rhenium Dimer Complexes : Re-Re Bonding Nature and Electronic Structure2006
- Author(s)
  Ken Saito, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki
- Journal Title
  
  J.Phys.Chem.A 101
  
  Pages: 9710-9717
- Data Source
  KAKENHI-PROJECT-18066009
[Journal Article] Deep Blue Mixed-Valenct pt3III-pt3III- ptII Complex [pt3Br2(μ-pz)6] (pz = pyrazolate) Showing Valence-Detrapping Behavior in Solution2006
- Author(s)
  Keisuke Umakoshi, Takashi Kojima, Yung Hun Kim, Masayoshi Ohnishi, Yoshihide Nakao, Shigeyoshi Sakaki
- Journal Title
  
  Chem. Eur. J. 12
  
  Pages: 6521-6527
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-14078221
[Journal Article] Solvation Effect on resonance structure : Extracting valence bond-like character from molecular orbitals2006
- Author(s)
  Atsushi, Ikeda, Daisuke, Yokogawa, Hirofumi, Sato, Shigeyoshi, Sakaki
- Journal Title
  
  Chem. Phys. Lett 424
  
  Pages: 449-452
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-18350005
[Journal Article] T Silapropargyl/Silaallenyl and Silylene Acetylide Complexes of [Cp (CO) 2W]+. Theoretical Study of Their Interesting Bonding Nature and Formation Reaction2006
- Author(s)
  Mausumi Ray, Yoshihide Nakao, Hirofumi Sato, Hiroyuki Sakaba, Shigeyoshi Sakaki
- Journal Title
  
  J.Am.Chem.Soc. 128
  
  Pages: 11927-11939
- Data Source
  KAKENHI-PROJECT-18066009
[Journal Article] Phosphorous-containing hybrid calixphyrins: Promising mixed-donor ligands for visible and efficient palladium catalysts.2006
- Author(s)
  Y. Matano, T. Miyajima, T. Nakabuchi, H. Imahori, N. Ochi, and S. Sakaki,
- Journal Title
  
  J. Am. Chem. Soc. 128
  
  Pages: 117600-11761
- Description
  「研究成果報告書概要(和文)」より
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18350005
[Journal Article] Silapropargyl/Silaallenyl and silylene acetylide Complexes of [Cp(CO)_2 W]^+. Theoretical Study of Their Interesting Bonding Nature and Formation Reaction2006
- Author(s)
  Mausumi Ray, Yoshihide Nakao, Hirofumi Sato, Hiroyuki Sakaba, Shigeyoshi Sakaki
- Journal Title
  
  J. Am. Chem. soc., 128
  
  Pages: 11927-11939
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-14078221
[Journal Article] Stabilization of Vinylidene-type and Acetylene-type Si2H2 Species by Coordination with Rhodium(I) and Platinum(0) Complexes. Theoretical Proposals,2005
- Author(s)
  Y.Kuramoto, N.Sawai, Y.Fujiwara, M.Sumimoto, Y.Nakao, H.Sato, S.Sakaki
- Journal Title
  
  Organometallics 24
  
  Pages: 3655-3663
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-15350012
[Journal Article] Theoretical Study of Silyl-Bridged Dinuclear Palladium(I) and Platinum(I) Complexes, M_2(μη^2-H SiH_2)_2(PH_3)_2 (M = Pd or Pt). New Insight into the Bonding Nature2005
- Author(s)
  S.Nakajima, M.Sumimoto, Y.Nakao, H.Sato, S.Sakaki, K.Osakada
- Journal Title
  
  Organometallics 24
  
  Pages: 4029-4038
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-15350012
[Journal Article] Theoretical Study of Cp_2Zr-, (MeO)_2Zr-, and M(PH_3)-mediated Coupling Reactions of Acetylenes (M=Ni,Pt), Significant Differences between Early- and Late-Transition-Metal Complexes2005
- Author(s)
  T.Imabayashi, Y.Fujiwara, Y.Nakao, H.Sato, S.Sakaki
- Journal Title
  
  Organometallics 24
  
  Pages: 2129-2140
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-15350012
[Journal Article] Ruthenium(II)-Catalyzed Hydrogenation of Carbon Dioxide to Formic Acid. Theoretical Study of Real Catalyst, Ligand Effects, and Solvation Effects2005
- Author(s)
  Y.Ohnishi, T.Matsunaga, Y.Nakao, H.Sato, S.Sakaki
- Journal Title
  
  J.Am.Chem.Soc. 127
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-15350012
[Journal Article] Theoretical Study of M(PH_3)_2 Complexes of C_<60>, Corannulene (C_<20>H_<10>), and Sumanene (C_<21>H_<12>) (M=Pd or Pt). Unexpectedly Large Binding Energy of M(PH_3)_2(C_<60>)2005
- Author(s)
  Y.Kameno, A.Ikeda, Y.Nakao, H.Sato, S.Sakaki
- Journal Title
  
  J.Phys.Chem.A 109
  
  Pages: 8055-8063
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-15350012
[Journal Article] Theoretical Study of M(PH_3)_2 Complexes of C_<60>, Corannulene (C_<20>H_<10>), and Sumanene (C_<21>H_<12>) (M = Pd or Pt). Unexpectedly Large Binding Energy of M(PH_3)_2(C_<60>)2005
- Author(s)
  Y.Kameno, A.Ikeda, Y.Nakao, H.Sato, S.Sakaki
- Journal Title
  
  J.Phys.Chem.A, 109(35)
  
  Pages: 8055-8063
- Data Source
  KAKENHI-PROJECT-15350012
[Journal Article] Ruthenium(II)-Catalyzed Hydrogenation of Carbon Dioxide to Formic Acid. Theoretical Study of Real Catalyst, Ligand Effects, and Solvation Effects2005
- Author(s)
  Y.Ohnishi, T.Matsunaga, Y.Nakao, H.Sato, S.Sakaki
- Journal Title
  
  J.Am.Chem.Soc. 127
  
  Pages: 4021-4032
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] Theoretical Study of Cp_2Zr-Catalyzed Hydrosilylation of Ethylene. Reaction Mechanism Including New σ-Bond Activation2005
- Author(s)
  Shigeyoshi Sakaki, Tatsunori Takayama, Michinori Sumimoto, Manabu Sugimoto
- Journal Title
  
  J. Am. Chem. Soc. 126
  
  Pages: 3332-3348
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-14078221
[Journal Article] Theoretical Study of Silyl-Bridged Dinuclear Palladium(I) and Platinum(I) Complexes, M_2(μ,η^2-H SiH_2)_2(PH_3)_2 (M=Pd or Pt). New Insight into the Bonding Nature2005
- Author(s)
  S.Nakajima, M.Sumimoto, Y.Nakao, H.Sato, S.Sakaki, K.Osakada
- Journal Title
  
  Organometallics 24
  
  Pages: 4029-4038
- Data Source
  KAKENHI-PROJECT-17651057
[Journal Article] Stabilization of Vinylidene-type and Acetylene-type Si2H2 Species by Coordination with Rhodium(I) and Platinum(0) Complexes. Theoretical Proposals2005
- Author(s)
  Y.Kuramoto, N.Sawai, Y.Fujiwara, M.Sumimoto, Y.Nakao, H.Sato, S.Sakaki
- Journal Title
  
  Organometallics 24
  
  Pages: 3655-3663
- Data Source
  KAKENHI-PROJECT-14078221
[Journal Article] Stabilization of Vinylidene-type and Acetylene-type Si2H2 Species by Coordination with Rhodium(1) and Platinum(0) Complexes. Theoretical Proposals2005
- Author(s)
  Y.Kuramoto, N.Sawai, Y.Fujiwara, M.Sumimoto, Y.Nakao, H.Sato, S.Sakaki
- Journal Title
  
  Organometallics 24
  
  Pages: 3655-3663
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] Stabilization of Vinylidene-type and Acetylene-type Si2H2 Species by Coordination with Rhodium(I) and Platinum(0) Complexes. Theoretical Proposals2005
- Author(s)
  Y.Kuramoto, N.Sawai, Y.Fujiwara, M.Sumimoto, Y.Nakao, H.Sato, S.Sakaki
- Journal Title
  
  Organometallics 24
  
  Pages: 3655-3663
- Data Source
  KAKENHI-PROJECT-17651057
[Journal Article] Ruthenium(II)-Catalyzed Hydrogenation of Carbon Dioxide to Formic Acid. Theoretical Study of Real Catalyst, Ligand Effects, and Solvation Effects2005
- Author(s)
  Y.Ohnishi, T.Matsunaga, Y.Nakao, H.Sato, S.Sakaki
- Journal Title
  
  J. Am. Chem. Soc. 127
  
  Pages: 4021-4032
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-15350012
[Journal Article] Theoretical Study of M(PH_3)_2 Complexes of C_<60>, Corannulene (C_<20>H_<10>), and Sumanene C_<21>H_<12>) (M=Pd or Pt). Unexpectedly large Binding Energy of M(PH_3)_2(C_<60>)2005
- Author(s)
  Y.Kameno, A.Ikeda, Y.nakano, H.Sato, S.Sakaki
- Journal Title
  
  J.Phys.Chem.A 109(35)
  
  Pages: 8055-8063
- Data Source
  KAKENHI-PROJECT-17651057
[Journal Article] Theoretical Study of M(PH_3)_2 Complexes of C_60, Corannulene (C_20H_10), and Sumanene (C_21H_12)(M = Pd or Pt). Unexpectedly Large Binding Energy of M(PH_3)_2(C_60)2005
- Author(s)
  Y.Kameno, A.Ikeda, Y.Nakao, H.Sato, S.Sakaki
- Journal Title
  
  J. Phys. Chem. A, 109(35)
  
  Pages: 8055-8063
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-15350012
[Journal Article] Theoretical Study of Silyl-Bridged Dinuclear Palladium(I) and Platinum(I) Complexes, M_2(μ,η^2-H SiH_2)_2(PH_3)_2 (M=Pd or Pt). New Insight into the Bonding Nature2005
- Author(s)
  Shingo Nakajima, Michinori Sumimoto, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki, Kotaro Osakada
- Journal Title
  
  Organometallics 24
  
  Pages: 4029-4038
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-15350012
[Journal Article] 「研究成果報告書概要(欧文)」より2005
- Author(s)
  Daisuke Yokogawa, Hirofumi Sato, Shigeyoshi Sakaki
- Journal Title
  
  J.Chem.Phys. 123, Art.No.211102
- Data Source
  KAKENHI-PROJECT-15350012
[Journal Article] Ruthenium(II)-Catalyzed Hydrogenation of Carbon Dioxide to Formic Acid.Theoretical Study of Real Catalyst, Ligand Effects, and Solvation Effects2005
- Author(s)
  Y.Ohnishi, T.Matsunaga, Y.Nakao, H.Sato, S.Sakaki
- Journal Title
  
  J.Am.Chem.Soc. 127
  
  Pages: 4021-4032
- Data Source
  KAKENHI-PROJECT-14078221
[Journal Article] Theoretical Study of Cp_2Zr-,(MeO)_2,and M(PH_3)-mediated Coupling Reactions of Acetylenes(M=Ni,Pt),Significant Differences between Early-and Late-Transition-Metal Complexees2005
- Author(s)
  T.Imabayashi, Y.Fujiwara, Y.Nakao, H.Sato, S.Sakaki
- Journal Title
  
  Organometallics 24
  
  Pages: 2129-2140
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] Theoretical Study of M(PH_3)_2 Complexes of C_<60>, Corannulene (C_<20>H_<10>), and Sumanene (C_<21>H_<12>) (M=Pd or Pt). Unexpectedly large Binding Energy of M(PH_3)_2(C_<60>)2005
- Author(s)
  Y.Kameno, A.Ikeda, Y.nakano, H.Sato, S.Sakaki
- Journal Title
  
  J.Phys.Chem.A 109(35)
  
  Pages: 8055-8063
- Data Source
  KAKENHI-PROJECT-14078221
[Journal Article] A New method to reconstruct three-dimensional spatial distribution function from radial distribution function in salvation struuture2005
- Author(s)
  D.Yokogawa, H.Sato, S.Sakaki
- Journal Title
  
  J.Chem.Phys. 123
  
  Pages: 21102-21102
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] Ruthenium(II)-Catalyzed Hydrogenation of Carbon Dioxide to Formic Acid Theoretical Study of Real Catalyst,Ligand Effects,and Solvation Effects2005
- Author(s)
  Y.Ohnishi, T, Matsunaga, Y.Nakao, H.Sato, S.Sakaki
- Journal Title
  
  J.Am.Chem.Soc. 127
  
  Pages: 4021-4032
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] 錯体触媒反応の理解と展開-理論的研究からの未来型錯体触媒へのアプローチ2005
- Author(s)
  榊茂好
- Journal Title
  
  触媒 47
  
  Pages: 556-562
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] Theoretical Study of Cp_2Zr-, (MeO)_2Zr-, and M(PH_3)-mediated Coupling Reactions of Acetylenes (M=Ni,Pt), Significant Differences between Early- and Late-Transition-Metal Complexes2005
- Author(s)
  T.Imabayashi, Y.Fujiwara, Y.Nakao, H.Sato, S.Sakaki
- Journal Title
  
  Organometallics 24(9)
  
  Pages: 2129-2140
- Data Source
  KAKENHI-PROJECT-14078221
[Journal Article] Theoretical Study of Trans-metallation Process in Palladium-Catalyzed Borylation of Iodobenzene with Diboron2005
- Author(s)
  Michinori Sumimoto, Naoki Iwane, Tomohiko Takahama, Shigeyoshi Sakaki
- Journal Title
  
  J. Am. Chem. Soc. 126
  
  Pages: 10457-10471
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-14078221
[Journal Article] Theoretical Study of M(PH_3)_Complexes of C_60,Corannulene(C_20H_),and Sumanene(C_21H_12)(M=Pd or Pt). Unexpectedly Large Binding Energy of M(PH_3)_2(C60)2005
- Author(s)
  Y.Kameno, A.Ikeda, Y.Nakao, H.Sato, S.Sakaki
- Journal Title
  
  J.Phys.Chem.A. 109
  
  Pages: 8055-8063
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] Theoretical Study of Silyl-Bridged Dinuclear Palladium(I) and Platinum(I) Complexes, M_2(μ,η^2-H SiH_2)_2(PH_3)_2 (M=Pd or Pt). New Insight into the Bonding Nature2005
- Author(s)
  S.Nakajima, M.Sumimoto, Y.Nakao, H.Sato, S.Sakaki, K.Osakada
- Journal Title
  
  Organometallics 24
  
  Pages: 4029-4038
- Data Source
  KAKENHI-PROJECT-14078221
[Journal Article] Theoretical Study ofM(H_3)_2 complexes of C<60,> Corannulene (C<20>H<10>), and Sumanene (C<21>H<12>)(M=pd or Pt). Unexectedly Large Binding Energy of M(PH_3)_2(C<60>)2005
- Author(s)
  Yuu Kameno, A.Ikeda, Yoshihide Nakao1, Hirofumi Sato, Shigeyoshi Sakaki
- Journal Title
  
  J. Phys. Chem. A 109
  
  Pages: 8055-8063
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-14078221
[Journal Article] Theoretical Study of Cp2Zr-Catalyzed Hydrosilylation of Ethylene. Reaction Mechanism Including New a-Bond Activation2005
- Author(s)
  Shigeyoshi Sakaki, Tatsunori Takayama, Michinori Sumimoto, Manabu Sugimoto
- Journal Title
  
  J. Am. Chem. Soc. 126
  
  Pages: 3332-3348
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-14078221
[Journal Article] Theoretical Study of Silyl-Bridged Dinuclear Palladium(I) and Platinum(I) Complexes, M_2(μ,η^2-H SiH_2)_2(PH_3)_2 (M = Pd or Pt). New Insight into the Bonding Nature2005
- Author(s)
  S.Nakajima, M.Sumimoto, Y.Nakao, H.Sato, S.Sakaki, K.Osakada
- Journal Title
  
  Organometallics 24
  
  Pages: 4029-4038
- Data Source
  KAKENHI-PROJECT-15350012
[Journal Article] Theoretical Study of Silyl-Bridged Dinuclear Palladium(1) and Platinum(1) Complexes,M_2(μη^2-H SiH_2)_2(PH_3)_2(m=Pd or Pt). New Insight into the Bonding Nature2005
- Author(s)
  S.Nakajima, M.Sumimoto, Y.Nakao, H.Sato, S.Sakaki, K.Osakada
- Journal Title
  
  Organometallics 24
  
  Pages: 4029-4038
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] Theoretical Study of Trans-metallation Process in Palladium-Catalyzed Borylation of Iodobenzene with Diboron2005
- Author(s)
  Michinori Sumimoto, Naoki Iwane, Tomohiko Takahama, Shigeyoshi Sakaki
- Journal Title
  
  J Am. Chem. Soc. 126
  
  Pages: 10457-10471
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-14078221
[Journal Article] Theoretical Study of M(PH3)2 Complexes of C60, Corannulene (C20H10), and Sumanene (C21H12)(M = Pd or Pt). Unexpectedly Large Binding Energy of M (PH3) 2 (C60)2005
- Author(s)
  Yuu Kameno, A.Ikeda, Yoshihide Nakao, Hirofumi Sato, Shigeyoshi Sakaki
- Journal Title
  
  J. Phys. Chem. A,109
  
  Pages: 8055-8063
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-14078221
[Journal Article] Stabilization of Vinylidene-type and Acetylene-type Si2H2 Species by Coordination with Rhodium(I) and Platinum(O) Complexes. Theoretical Proposals2005
- Author(s)
  Y.Kuramoto, N.Sawai, Y.Fujiwara, M.Sumimoto, Y.Nakao, H.Sato, S.Sakaki
- Journal Title
  
  Organometallics 24
  
  Pages: 3655-3663
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-15350012
[Journal Article] Theoretical Study of Cp_2Zr-, (MeO)_2Zr-, and M(PH_3)-mediated Coupling Reactions of Acetylenes (M = Ni, Pt), Significant Differences between Early- and Late-Transition-Metal Complexes2005
- Author(s)
  T.Imabayashi, Y.Fujiwara, Y.Nakao, H.Sato, S.Sakaki
- Journal Title
  
  Organometallics 24(9)
  
  Pages: 2129-2140
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-15350012
[Journal Article] Distortion of Electronic Structure in Solvated Molecules : Tautomeric Equilibrium of 2-Pyridone and 2-Hydroxupridine in Water Studies by the RISM-SCF Method.2004
- Author(s)
  H.Sato, S.Sakaki
- Journal Title
  
  J. Phys. Chem. A 108
  
  Pages: 2097-2102
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-15350012
[Journal Article] Distortion of Electronic Structure in Solvated Molecules : Tautomeric Equilibrium of 2-Pyridone and 2-Hydroxunpidine in water Studies by the RISM-SCF Method2004
- Author(s)
  Sakaki, S et al.
- Journal Title
  
  J.Phys.Chem. A108
  
  Pages: 2097-2102
- Data Source
  KAKENHI-PROJECT-14078221
[Journal Article] Distortion of Electronic Structure in Solvated Molecules : Tautomeric Equilibrium of 2-Pyridone and 2-Hydroxupridine in Water Studies by the RISM-SCF Method2004
- Author(s)
  H.Sato, S.Sakaki
- Journal Title
  
  J.Phys.Chem.A 108
  
  Pages: 2097-2102
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-15350012
[Journal Article] Distortion of Electronic Structure in Solvated Molecules : Tautomeric Equilibrium of 2-Pyridone and 2-Hydroxupridine in Water Studies by the RISM-SCF Method2004
- Author(s)
  Sakaki, S et al.
- Journal Title
  
  J.Phys.Chem. A108
  
  Pages: 2097-2102
- Data Source
  KAKENHI-PROJECT-16635001
[Journal Article] Theoretical Study of Trans-metallation Process in Palladium-Catalyzed Borylation of Iodobenzene with Diboron2004
- Author(s)
  M.Sumimoto, N.Iwane, T.Takahama, S.Sakaki
- Journal Title
  
  J.Am.Chem.Soc. 126
  
  Pages: 10457-10471
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] Theoretical Study of Cp_2Zr-Catalyzed Hydrosilylation of Ethylene. Reaction Mechanism Including New □-Bond Activation2004
- Author(s)
  S.Sakaki, T.Takayama, M.Sumimoto, M.Sugimoto
- Journal Title
  
  J. Am. Chem. Soc., 126
  
  Pages: 3332-3348
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-15350012
[Journal Article] Theoretical Study of Cp_2Zr-Catalyzed Hydrosilylation of Ethylene. Reaction Mechanism Including New σ-Bond Activation2004
- Author(s)
  Sakaki, S et al.
- Journal Title
  
  J.Am.Chem.Soc. 126
  
  Pages: 3332-3348
- Data Source
  KAKENHI-PROJECT-15350012
[Journal Article] Theoretical Study of Cp_2Zr-Catalyzed Hydrosilylation of Ethylene. Reaction Mechanism Including New σ-Bond Activation2004
- Author(s)
  S.Sakaki, T.Takayama, M.Sumimoto, M.Sugimoto
- Journal Title
  
  J.Am.Chem.Soc. 126
  
  Pages: 3332-3348
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] Comparison of Electronic Structure Theories for Solvated Molecule : RISM-SCF versus PCM2004
- Author(s)
  H.Sato, S.Sakaki
- Journal Title
  
  J.Phys.Chem.A 108
  
  Pages: 1629-1634
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-15350012
[Journal Article] Theoretical Study of Trans-metallation Process in Palladium-Catalyzed Borylation of Iodobenzene with Diboron2004
- Author(s)
  M.Sumimoto, N.Iwane, T.Takahama, S.Sakaki
- Journal Title
  
  J. Am. Chem. Soc., 126
  
  Pages: 10457-10471
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-15350012
[Journal Article] Comparison of Electronic Structure Theories for Solvated Molecule : RISM-SCF versus PCM2004
- Author(s)
  Sakaki, S et al.
- Journal Title
  
  J.Phys.Chem. A108
  
  Pages: 1629-1634
- Data Source
  KAKENHI-PROJECT-14078221
[Journal Article] Theoretical Study of Trans-metallation Process in Palladium-Catalyzed Borylation of Iodobenzene with Diboron,2004
- Author(s)
  Sakaki, S et al.
- Journal Title
  
  J.Am.Chem.Soc. 126
  
  Pages: 10457-10471
- Data Source
  KAKENHI-PROJECT-14078221
[Journal Article] Comparison of Electronic Structure Theories for Solvated Molecule : RISM-SCF versus PCM2004
- Author(s)
  H.Sato, S.Sakaki
- Journal Title
  
  J. Phys. Chem. A 108
  
  Pages: 1629-1634
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-15350012
[Journal Article] Bis(μ-silylene)-bridged dinuclear rhodium(0) complex and Its Palladium(0) and Platinum(0) Analogues. Theoretical Study of their Electronic Structure, Bonding Nature, and Interconversion between μ-Disilene-bridged Form and bis(μ-silylene)-bridged Form2004
- Author(s)
  Sakaki, S et al.
- Journal Title
  
  Organometallics 23
  
  Pages: 4672-4681
- Data Source
  KAKENHI-PROJECT-15350012
[Journal Article] Comparison of Electronic Structure Theories for Solvated Molecule : RISM-SCF versus PCM2004
- Author(s)
  Sakaki, S et al.
- Journal Title
  
  J.Phys.Chem. A108
  
  Pages: 1629-1634
- Data Source
  KAKENHI-PROJECT-16635001
[Journal Article] Theoretical Study of Trans-metallation Process in Palladium-Catalyzed Borylation of Iodobenzene with Diboron,2004
- Author(s)
  M.Sumimoto, N.Iwane, T.Takahama, S.Sakaki
- Journal Title
  
  J.Am.Chem.Soc. 126
  
  Pages: 10457-10471
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-15350012
[Journal Article] Distortion of Electronic Structure in Solvated Molecules : Tautomeric Equilibrium of 2-Pyridone and 2-Hydroxupridine in Water Studies by the RISM-SCF Method2004
- Author(s)
  H.Sato, S.Sakaki
- Journal Title
  
  J.Phys.Chem.A 108
  
  Pages: 2097-2102
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] Bis(μ-silylene)-bridged dinuclear rhodium(0) complex and Its Palladium(0) and Platinum(0) Analogues. Theoretical Study of their Electronic Structure, Bonding Nature, and Interconversion between μ-Disilene-bridged Form and bis(μ-silylene)-bridged Form2004
- Author(s)
  S.Nakajima, D.Yokogawa, Y.Nakao, H.Sato, S.Sakaki
- Journal Title
  
  Organometallics 23
  
  Pages: 4672-4681
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-15350012
[Journal Article] Comparison of Electronic Structure Theories for Solvated Molecule : RISM-SCF versus PCM2004
- Author(s)
  Sakaki, S et al.
- Journal Title
  
  J.Phys.Chem. A108
  
  Pages: 1629-1634
- Data Source
  KAKENHI-PROJECT-15350012
[Journal Article] Distortion of Electronic Structure in Solvated Molecules : Tautomeric Equilibrium of 2-Pyridone and 2-Hydroxupridine in Water Studies by the RISM-SCF Method2004
- Author(s)
  Sakaki, S et al.
- Journal Title
  
  J.Phys.Chem. A108
  
  Pages: 2097-2102
- Data Source
  KAKENHI-PROJECT-15350012
[Journal Article] Bis(μ-silylene)-bridged dinuclear rhodium(0) complex and Its Palladium(0) and Platinum(0) Analogues. Theoretical Study of their Electronic Structure, Bonding Nature, and Interconversion between μ-Disilene-bridged Form and bis(μ-silylene)-bridged Form2004
- Author(s)
  S.Nakajima, D.Yokogawa, Y.Nakao, H.Sato, S.Sakaki
- Journal Title
  
  Organometallics 23
  
  Pages: 4672-4681
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] Theoretical Study of Cp_2Zr-Catalyzed Hydrosilylation of Ethylene. Reaction Mechanism Including New σ-Bond Activation2004
- Author(s)
  Sakaki S et al.
- Journal Title
  
  J.Am.Chem.Soc. 126
  
  Pages: 3332-3348
- Data Source
  KAKENHI-PROJECT-14078221
[Journal Article] Theoretical Study of Trans-metallation Process in Palladium-Catalyze Borylation of Iodobenzene with Diboron2004
- Author(s)
  Sakaki, S et al.
- Journal Title
  
  J.Am.Chem.Soc. 126
  
  Pages: 10457-10471
- Data Source
  KAKENHI-PROJECT-15350012
[Journal Article] Comparison of Electronic Structure Theories for Solvated Molecule : RISM-SCF versus PCM2004
- Author(s)
  H.Sato, S.Sakaki
- Journal Title
  
  J.Phys.Chem.A 108
  
  Pages: 1629-1634
- Data Source
  KAKENHI-PROJECT-14GS0217
[Journal Article] Bis(μ-silylene)-bridged dinuclear rhodium(0) complex and Its Palladium(0) and Platinum(0) Analogues. Theoretical Study of their Electronic Structure, Bonding Nature, and Interconversion between μ-Disilene-bridged Form and bis(μsilylene)-bridged Form2004
- Author(s)
  Sakaki, S et al.
- Journal Title
  
  Organometallics 23
  
  Pages: 4672-4681
- Data Source
  KAKENHI-PROJECT-14078221
[Journal Article] Iridium-Catalyzed Borylation of Benzene with Diboron. Theoretical Elucidation of Catalytic Cycle Including Unusual Iridium(V) Intermediates2003
- Author(s)
  H.Tamura, H.Yamazaki, H.Sato, S.Sakaki
- Journal Title
  
  J. Am. Chem. Soc. 125・51
  
  Pages: 16114-16126
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-15350012
[Journal Article] Electronic Structures of unoccupied states in lithium phthalocyanine thin films of different polymorphs studied by IPES2003
- Author(s)
  N.Sato, H.Yoshida, K.Tatsumi, M.Sumimoto, H.Fujimoto, S.Sakaki
- Journal Title
  
  Appl : Surf. Sci. 212-213
  
  Pages: 438-440
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-15350012
[Journal Article] Electronic Structures of unoccupied states in lithium phthalocyanine thin films of different polymorphs studied by IPES2003
- Author(s)
  Naoki Sato, Hiroyuki Yoshida, Kiyohiko Tsutsumi, Michinori Sumimoto, Hitoshi Fujimoto, Shigeyoshi Sakaki
- Journal Title
  
  Appl.Surf.Sci. 212-213
  
  Pages: 438-440
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-15350012
[Journal Article] Iridium-Catalyzed Borylation of Benzene with Diboron. Theoretical Elucidation of Catalytic Cycle Including Unusual Iridium(V) Intermediates2003
- Author(s)
  Hitoshi Tamura, Hideki Yamazaki, Hirofumi Sato, Shigeyoshi Sakaki
- Journal Title
  
  J.Am.Chem.Soc. 125(51)
  
  Pages: 16114-16126
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-15350012
[Journal Article] Ruthenium(II)-Catalyzed Hydrogenation of Carbon Dioxide to Formic Acid. Theoretical Study of Real Catalyst, Ligand Effects, and Solvation Effects
- Author(s)
  Sakaki, S et al.
- Journal Title
  
  J.Am.Chem.Soc. 127(in press)
- Data Source
  KAKENHI-PROJECT-15350012
[Journal Article] Ruthenium(II)-Catalyzed Hydrogenation of Carbon Dioxide to Formic Acid. Theoretical Study of Real Catalyst, Ligand Effects, and Solvation Effects
- Author(s)
  Sakaki, S et al.
- Journal Title
  
  J.Am.Chem.Soc. 127(in press)
- Data Source
  KAKENHI-PROJECT-14078221
[Presentation] Fe, Co, Ni,およびCu微粒子上でのＮＯ反応：4d金属との類似性と相違2020
- Author(s)
  高木望、江原正博、榊茂好
- Organizer
  第126回触媒討論会
- Data Source
  KAKENHI-PROJECT-17KT0098
[Presentation] Proposal of Periodic-QM/MM Method and Its Application to Molecular Crystal Consisting of Transition Metal Complex2019
- Author(s)
  Shigeyoshi Sakaki
- Organizer
  The Ninth Conference of the Asia-Pacific Association of Theoretical and Computational Chemists (APATCC)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17KT0098
[Presentation] Proposal of Periodic-QM/MM Method and Its Application to Molecular Crystal Consisting of Transition Metal Complex2019
- Author(s)
  Shigeyoshi Sakaki
- Organizer
  The Ninth Conference of the Asia- Pacific Association of Theoretical and Computational Chemists (APATCC)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-18H04513
[Presentation] Interaction of Metal-Organic-Framework with Gas Molecule: Theoretical Study2019
- Author(s)
  JiaJia Zheng and Shigeyoshi Sakaki
- Organizer
  Asian Conference on Computational Materials Design
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-18H04513
[Presentation] QM/MM 法を用いた Pt(II)-ビピリジン錯体の結晶中の発光スペクトルの温度変化に関する理論的研究2019
- Author(s)
  中垣雅之、青野信治、加藤昌子、榊茂好
- Organizer
  第22回理論化学討論会
- Data Source
  KAKENHI-PUBLICLY-18H04513
[Presentation] Interaction of Metal-Organic-Framework with Gas Molecule: Theoretical Study2019
- Author(s)
  JiaJia Zheng, Shigeyoshi Sakaki
- Organizer
  Asian Conference on Computational Materials Design
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17KT0098
[Presentation] [Pt(dien)(dmap)]2I3の電子構造に関する理論的研究:ハロゲン架橋一次元金属錯体との類似及び相違性2019
- Author(s)
  中垣雅之，井口弘章，Afrin Unjila，山下正廣，榊茂好
- Organizer
  第１３回分子科学討論会
- Data Source
  KAKENHI-PUBLICLY-18H04513
[Presentation] Differences and Similarities between Ge, Si, and Transition Metal Elements: Theoretical Insight2019
- Author(s)
  Shigeyoshi Sakaki
- Organizer
  International Conference on the Coordination and Organometallic Chemistry of Germinium
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17KT0098
[Presentation] Periodic-QM/MM Approach to Geometry and Electronic Structure of Transition Metal Complex in Crystal2019
- Author(s)
  M. Nakagaki, S. Aono, M. Yoshida, A. Kobayashi, T. Seki, H. Ito, M. Kato, and S. Sakaki
- Organizer
  The 2nd International Symposium on Soft Crystals
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-18H04513
[Presentation] Periodic-QM/MM Approach to Geometry and Electronic Structure of Transition Metal Complex in Crystal2019
- Author(s)
  M. Nakagaki, S. Aono, M. Yoshida, A. Kobayashi, T. Seki, H. Ito, M. Kato, S. Sakaki
- Organizer
  The 2nd International Symposium on Soft Crystals
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17KT0098
[Presentation] Electronic Structure and Bonding Nature of Trinuclear Cr(II) Complex: Remarkably Small Cr-Cr Bond Order and Large Spin Polarization2018
- Author(s)
  Masayuki Nakagaki and Shigeyoshi Sakaki
- Organizer
  16th International congress of Quantum Chemistry
- Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-18H04513
[Presentation] Theoretical Approach toward d-Electron System: From Molecular Catalysts to Molecular Crystals and MOFs2018
- Author(s)
  Shigeyoshi Sakaki
- Organizer
  The 7-th Japan-Czech-Slovakia Joint Symposium for Theoretical and Computaional Chemistry
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17KT0098
[Presentation] 自己無撞着点電荷QM/MM法による分子結晶の構造最適化2018
- Author(s)
  青野信治、榊茂好
- Organizer
  第２１回理論化学討論会
- Data Source
  KAKENHI-PUBLICLY-18H04513
[Presentation] QM/MM study of thermal isomerization of Ru(II) sulfur dioxide complex in crystal; comparison with gas and solution phases2018
- Author(s)
  Shinji Aono and Shigeyoshi Sakaki
- Organizer
  16th International congress of Quantum Chemistry
- Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-18H04513
[Presentation] ニッケル(II)-キノノイド錯体のスピン転移を伴うベイポクロミズムの理論研究: 結晶中の分子選択性2018
- Author(s)
  中垣雅之，青野信治，吉田将己，小林厚志，加藤昌子，榊茂好
- Organizer
  第１２回　分子科学討論会
- Data Source
  KAKENHI-PUBLICLY-18H04513
[Presentation] ｄ電子複合系による触媒反応：理解と予測への理論化学・計算化学アプローチ2018
- Author(s)
  榊茂好
- Organizer
  新学術領域「精密制御反応場」公開シンポジウム
- Invited
- Data Source
  KAKENHI-PROJECT-17KT0098
[Presentation] Separation of 1,3-Butadiene and trans-2-Butene by a Soft Metal-Organic Framework: A Three-Layer ONIOM-type Computational Investigation2018
- Author(s)
  Jia-Jia Zheng, Shinpei Kusaka, Ryotaro Matsuda, Susumu Kitagawa, Shigeyoshi Sakaki
- Organizer
  第２１回理論化学討論会
- Data Source
  KAKENHI-PUBLICLY-18H04513
[Presentation] 結晶中でのニッケル(II)-キノノイド錯体のスピン転移を伴うベイポクロミズムの理論研究2018
- Author(s)
  中垣雅之、青野信治、榊茂好
- Organizer
  第２１回理論化学討論会
- Data Source
  KAKENHI-PUBLICLY-18H04513
[Presentation] Reductive Cross-Coupling of Carbon-Carbon Unsaturated Compounds and Aryl Halides by Cooperative Palladium/Copper Catalysis2018
- Author(s)
  Kazuhiko Semba, Ryohei Kameyama, Hong Zheng, Shigeyoshi Sakaki, Yoshiaki Nakao
- Organizer
  The 14th International Kyoto Conference on New Aspects of Organic Chemistry (IKCOC-14)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17KT0098
[Presentation] Theoretical Chemistry of Complex System of d Element: From Molecule to Functional Materials2017
- Author(s)
  Shigeyoshi Sakaki
- Organizer
  2nd International Caparica Christmas Congress on Translational Chemistry
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15H03770
[Presentation] Theoretical Approach to CO2 Adsorption to Flexible PCP2017
- Author(s)
  Shigeyoshi Sakaki
- Organizer
  JST ACCEL R&D Project International Symposium
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15H03770
[Presentation] Catalysis by Combined System of Transition Metal Complex with Lewis Acid: Theoretical Insight into Crucial Role of Lewis Acid2017
- Author(s)
  Shigeyoshi Sakaki
- Organizer
  SouthEast Asia Catalysis Conference
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15H03770
[Presentation] Reductive Cross-Coupling of Alkenes and Aryl Bromides with Hydrosilanes by Cooperative Palladium/Copper Catalysis2017
- Author(s)
  Kazuhiko Semba, Kenta Ariyama, Hong Zheng, Ryohei Kameyama, Shigeyoshi Sakaki, Yoshiaki Nakao
- Organizer
  Nordic/Kyoto OMCOS 2017
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17KT0098
[Presentation] Catalysis by Combined System of Transition Metal Complex with Lewis Acid: Theoretical Insight into Crucial Role of Lewis Acid2017
- Author(s)
  Shigeyoshi Sakaki
- Organizer
  SouthEast Asia Catalysis Conference 2017
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17KT0098
[Presentation] Theoretical Approach to Solid Systems such as MOFs and Metal Oxide Surface2017
- Author(s)
  Shigeyoshi Sakaki
- Organizer
  he 8-th Asia-Pacific Confernece on Theoretical and Computational Chemistry
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15H03770
[Presentation] CO2 and C2H2 Adsorptions in Flexible Metal-Organic Framework: Combination of Periodic Boundary Calculation with post-Hartree-Fock Correction2017
- Author(s)
  Jia-Jia Zheng, Shinpei Kusaka, Ryotaro Matsuda, Susumu Kitagawa, Shigeyoshi Sakaki
- Organizer
  第１１回分子科学討論会
- Data Source
  KAKENHI-PROJECT-15H03770
[Presentation] QM/MM 法による金(I)-イソシアニド錯体の吸収・発光に対する結晶効果の研究2016
- Author(s)
  青野信冶、榊　茂好
- Organizer
  第10回分子科学討論会
- Place of Presentation
  神戸
- Year and Date
  2016-09-13
- Data Source
  KAKENHI-PROJECT-15H03770
[Presentation] Complex Systems Consisting of Transition Metal and Heavy Main Group Elements: Theoretical Study of Structure and Bonding Nature2016
- Author(s)
  Shigeyoshi Sakaki
- Organizer
  he 70th Fujihara Seminar “New Development of PhysicalOrganic Chemistry: Construction of Chemical Principles Determining Structures, Reactions, and Properties.
- Place of Presentation
  Fukuoka
- Year and Date
  2016-04-18
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15H03770
[Presentation] para-Selective Alkylation of Aromatic Carbonyl and Sulfonyl Compounds by Cooperative Nickel/Aluminum Catalysis2016
- Author(s)
  Shogo Okumura, Shuwei Tang,Teruhiko Saito,Kazuhiko Semba,Shigeyoshi Sakaki,and Yoshiaki Nakao
- Organizer
  20th International Symposium on Homogeneous Catalysis
- Place of Presentation
  Kyoto
- Year and Date
  2016-07-10
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15H03770
[Presentation] Theoretical Study on Gate-Opening Adsorption of CO2 into a Soft Porous Coordination Polymer: CO2-Framework Interaction versus Framework Deformation Energy2016
- Author(s)
  Jia-Jia Zheng, Shinpei Kusaka, Ryotaro Matsuda, Susumu Kitagawa, Shigeyoshi Sakaki
- Organizer
  錯体化学会第66回討論会
- Place of Presentation
  福岡
- Year and Date
  2016-09-10
- Data Source
  KAKENHI-PROJECT-15H03770
[Presentation] QM/MM 法による金(I)-イソシアニド錯体の吸収・発光に対する結晶効果の研究2016
- Author(s)
  青野真冶、榊　茂好
- Organizer
  第10回分子科学討論会
- Place of Presentation
  神戸
- Year and Date
  2016-09-13
- Data Source
  KAKENHI-PUBLICLY-15H00940
[Presentation] 静電ポテンシャルを考慮したembedded cluster modelの構築2016
- Author(s)
  松井正冬、榊　茂好
- Organizer
  第10回分子科学討論会
- Place of Presentation
  神戸
- Year and Date
  2016-09-13
- Data Source
  KAKENHI-PROJECT-15H03770
[Presentation] 静電ポテンシャルを考慮したembedded cluster modelの構築2016
- Author(s)
  松井正冬、榊　茂好
- Organizer
  第10回分子科学討論会
- Place of Presentation
  福岡
- Year and Date
  2016-09-13
- Data Source
  KAKENHI-PUBLICLY-15H00940
[Presentation] Theoretical Study of Complex System Consisting of Transition Metal Element(s)2016
- Author(s)
  Shigeyoshi Sakaki
- Organizer
  The Seven-th Asia-Pacific Confernece on Theoretical and Computational Chemistry
- Place of Presentation
  Kaoshiung, Taiwan
- Year and Date
  2016-01-25
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-15H00940
[Presentation] 触媒の理論化学 /計算化学研究：元素戦略的触媒開発へ貢献を目指して2016
- Author(s)
  榊　茂好
- Organizer
  第四回元素戦略に基づいた触媒設計シンポジウム
- Place of Presentation
  東京
- Invited
- Data Source
  KAKENHI-PUBLICLY-15H00940
[Presentation] Theoretical Study of Complex System Consisting of Transition Metal Element(s)2016
- Author(s)
  Shigeyoshi Sakaki
- Organizer
  The Seven-th Asia-Pacific Confernece on Theoretical and Computational Chemistry
- Place of Presentation
  Kaoshiung, Taiwan
- Year and Date
  2016-01-25
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15H03770
[Presentation] Effects of molecular crystal on absorption and emission spectra of gold(I)-isocyanide complex: Theoretical study with QM/MM approach2016
- Author(s)
  Shinji Aono and Shigeyosh Sakaki
- Organizer
  錯体化学会第66回討論会
- Place of Presentation
  福岡
- Year and Date
  2016-09-10
- Data Source
  KAKENHI-PUBLICLY-15H00940
[Presentation] 触媒の理論化学 /計算化学研究：元素戦略的触媒開発へ貢献を目指して2016
- Author(s)
  榊　茂好
- Organizer
  第四回元素戦略に基づいた触媒設計シンポジウム
- Place of Presentation
  東京
- Invited
- Data Source
  KAKENHI-PROJECT-15H03770
[Presentation] Complex Systems Consisting of Transition Metal and Heavy Main Group Elements: Theoretical Study of Structure and Bonding Nature2016
- Author(s)
  Shigeyoshi Sakaki
- Organizer
  The 70th Fujihara Seminar “New Development of PhysicalOrganic Chemistry: Construction of Chemical Principles Determining Structures, Reactions, and Properties.
- Place of Presentation
  Fukuoka
- Year and Date
  2016-04-18
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-15H00940
[Presentation] Crucial Role of Lewis Acid in Enhancing Reactivity of Organometallic Complex2016
- Author(s)
  Shigeyoshi Sakaki
- Organizer
  The 1’st International Conference for Organometallic Chemistry
- Place of Presentation
  Beijing
- Year and Date
  2016-10-20
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15H03770
[Presentation] Theoretical investigation of trinuclear Cr(II) complex: Characteristic features of bridged metal-metal multiple bonds2016
- Author(s)
  Masayuki Nakagaki and Shigeyoshi Sakaki
- Organizer
  錯体化学会第66回討論会
- Place of Presentation
  福岡
- Year and Date
  2016-09-10
- Data Source
  KAKENHI-PUBLICLY-15H00940
[Presentation] Crucial Role of Lewis Acid in Enhancing Reactivity of Organometallic Complex2016
- Author(s)
  Shigeyoshi Sakaki
- Organizer
  The 1’st International Conference for Organometallic Chemistry
- Place of Presentation
  Beijing
- Year and Date
  2016-10-23
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-15H00940
[Presentation] Effects of molecular crystal on absorption and emission spectra of gold(I)-isocyanide complex: Theoretical study with QM/MM approach2016
- Author(s)
  Shinji Aono and Shigeyoshi Sakaki
- Organizer
  錯体化学会第66回討論会
- Place of Presentation
  福岡
- Year and Date
  2016-09-10
- Data Source
  KAKENHI-PROJECT-15H03770
[Presentation] Theoretical investigation of trinuclear Cr(II) complex: Characteristic features of bridged metal-metal multiple bonds2016
- Author(s)
  M. nakagaki and S. Sakaki
- Organizer
  錯体化学会第66回討論会
- Place of Presentation
  福岡
- Year and Date
  2016-09-10
- Data Source
  KAKENHI-PROJECT-15H03770
[Presentation] Bonding Nature, Reactivity and Catalysis of M-M Multiple Bond: Theoretical Study2015
- Author(s)
  Yue Chen, Masayuki Nakagaki, Shigeyoshi Sakaki
- Organizer
  The 6th JCS(Japan-Czech-Slovakia)-Joint Symposium
- Place of Presentation
  Somlenice, Slovakia
- Year and Date
  2015-10-11
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15H03770
[Presentation] 遷移金属元素とケイ素化学種の相互作用と反応過程の理論研究: 面白さと難しさ2015
- Author(s)
  榊　茂好
- Organizer
  第１９回ケイ素化学シンポジウム
- Place of Presentation
  琵琶湖ラフォーレ
- Year and Date
  2015-10-23
- Invited
- Data Source
  KAKENHI-PROJECT-15H03770
[Presentation] 遷移金属元素とケイ素化学種の相互作用と反応過程の理論研究: 面白さと難しさ2015
- Author(s)
  榊　茂好
- Organizer
  第１９回ケイ素化学シンポジウム
- Place of Presentation
  琵琶湖ラフォーレ
- Year and Date
  2015-10-23
- Invited
- Data Source
  KAKENHI-PUBLICLY-15H00940
[Presentation] Bonding Nature, Reactivity and Catalysis of M-M Multiple Bond: Theoretical Study2015
- Author(s)
  Yue Chen, Masayuki Nakagaki, Shigeyoshi Sakaki
- Organizer
  The 6th JCS(Japan-Czech-Slovakia)-Joint Symposium
- Place of Presentation
  Somlenice, Slovakia
- Year and Date
  2015-10-11
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-15H00940
[Presentation] Catalysis of Main Group Element Compound in Comparison with Transition Metal Complex from the Viewpoint of Theoretical Study2015
- Author(s)
  Shigeyoshi Sakaki
- Organizer
  ICIQ-FIFC Spain-Japan Joint Symposium on Complex Systems
- Place of Presentation
  Tarragona, Spain
- Year and Date
  2015-11-25
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-15H00940
[Presentation] Catalysis of Main Group Element Compound in Comparison with Transition Metal Complex from the Viewpoint of Theoretical Study2015
- Author(s)
  Shigeyoshi Sakaki
- Organizer
  ICIQ-FIFC Spain-Japan Joint Symposium on Complex Systems
- Place of Presentation
  Tarragona, Spain
- Year and Date
  2015-11-25
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15H03770
[Presentation] Theoretical understanding of catalysis by transition metal complex with unusual valence2015
- Author(s)
  Shigeyoshi Sakaki
- Organizer
  Pacifichem2015
- Place of Presentation
  Honolulu, Hawai, U. S. A.
- Year and Date
  2015-12-15
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-15H00940
[Presentation] Theoretical understanding of catalysis by transition metal complex with unusual valence2015
- Author(s)
  Shigeyoshi Sakaki
- Organizer
  Pacifichem2015
- Place of Presentation
  Honolulu, Hawai, U. S. A.
- Year and Date
  2015-12-15
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15H03770
[Presentation] 遷移金属複合系の構造と反応の理論および計算化学研究(受賞講演)2014
- Author(s)
  榊茂好
- Organizer
  日本化学会第94回春季年会
- Place of Presentation
  名古屋
- Invited
- Data Source
  KAKENHI-PROJECT-22000009
[Presentation] 理論化学・計算化学と触媒・電池元素戦略研究2014
- Author(s)
  榊茂好
- Organizer
  触媒・電池元素戦略研究拠点第4回公開シンポジウム
- Place of Presentation
  東京
- Year and Date
  2014-03-19
- Invited
- Data Source
  KAKENHI-PROJECT-22000009
[Presentation] d電子複合系の構造と機能の理論化学2014
- Author(s)
  榊茂好
- Organizer
  産総研ナノシステム連携促進フォーラム
- Place of Presentation
  東京
- Year and Date
  2014-02-27
- Invited
- Data Source
  KAKENHI-PROJECT-22000009
[Presentation] 理論化学・計算化学と実験化学のインタープレイ2013
- Author(s)
  榊　茂好
- Organizer
  Riken-Spring-8 放射光連携研究ワークショップ
- Place of Presentation
  東京大学
- Invited
- Data Source
  KAKENHI-PROJECT-22000009
[Presentation] Gas Absorption and Spin Transition of the Hofmann-type Porous Coordination Polymer Theoretical Study2013
- Author(s)
  Shigeyoshi Sakaki
- Organizer
  UK-Japan Workshop on Organic-Inorganic Framework Materials
- Place of Presentation
  Kyoto, Japan
- Invited
- Data Source
  KAKENHI-PROJECT-22000009
[Presentation] 二核金属錯体の構造と電子状態 : 理論的研究(特別講演)2013
- Author(s)
  榊茂好
- Organizer
  第3回分子アーキテクトシンポジウム
- Place of Presentation
  大阪
- Year and Date
  2013-10-01
- Invited
- Data Source
  KAKENHI-PROJECT-22000009
[Presentation] Theoretical Study of Complex Systems From Small Transition Metal Complex to Big Systems such as Metal Organic Framework and Infinite Molecular Crystal (Keynote lecture)2013
- Author(s)
  Shigeyoshi Sakaki
- Organizer
  6th Asian Pacific Congress for Theoretical and Computational Chemsitry
- Place of Presentation
  Gyeongju, Korea
- Invited
- Data Source
  KAKENHI-PROJECT-22000009
[Presentation] Gas Absorption and Spin Transition of the Hofman-type Metal Organic Framework : Theoretical Study2013
- Author(s)
  Shigeyoshi Sakaki
- Organizer
  The 5th Japan-Checz-Slovaria Joint-Symposium for Theoretical and Computational Chemistry
- Place of Presentation
  Nara, Japan
- Invited
- Data Source
  KAKENHI-PROJECT-22000009
[Presentation] 周期的分子性結晶に対するQM/MM法の開発：SCF点電荷による結晶効果のモデル化2012
- Author(s)
  青野信治、榊茂好
- Organizer
  分子科学討論会
- Place of Presentation
  東京大学
- Data Source
  KAKENHI-PROJECT-22000009
[Presentation] A Theoretical Study for Solid-state Spin crossoverr of Ni(II) in N3S2 ligand field2012
- Author(s)
  Shinya Tsukamoto, Shigeyoshi Sakaki
- Organizer
  14th ICQC
- Place of Presentation
  Boulder, Colorado, USA
- Data Source
  KAKENHI-PROJECT-22000009
[Presentation] 3. CASVB法による有機金属化学反応の微視的理解：C-C切断反応への応用2012
- Author(s)
  石川敦之、谷村雄大、中尾嘉秀、佐藤啓文、榊　茂好
- Organizer
  理論化学討論会
- Place of Presentation
  仙台
- Data Source
  KAKENHI-PROJECT-22000009
[Presentation] Comparative Theoretical Study of Reactivities of Pd(II), Pd(III), and Pd(IV) Complexes towards the C-C Bond Reductive Elimination Reaction2012
- Author(s)
  Milind Deshmukh, Shigeyoshi Sakaki
- Organizer
  分子科学討論会
- Place of Presentation
  東京大学
- Data Source
  KAKENHI-PROJECT-22000009
[Presentation] CAS-PT2 and LMO-CAS Study of Spin States and Coordination Modes of N2 bridged Inverted Sandwich Type Complexes2012
- Author(s)
  Masayuki Nakagaki, Yusaku I. Kurokawa, Shigeyoshi Sakaki
- Organizer
  14th ICQC
- Place of Presentation
  Boulder, Colorado, USA
- Data Source
  KAKENHI-PROJECT-22000009
[Presentation] DFT study of colorimetric fluoride ion sensing by the heterodinuclear main-group/transition-metal complexes through allosteric coordination2012
- Author(s)
  Wei Guan, Shinichi Yamabe, Shigeyoshi Sakaki
- Organizer
  分子科学討論会
- Place of Presentation
  東京大学
- Data Source
  KAKENHI-PROJECT-22000009
[Presentation] Au(I)-Cu(I)相互作用を含む多核金属錯体の発光メカニズムと金属間相互作用2012
- Author(s)
  塚本晋也,榊　茂好
- Organizer
  理論化学討論会
- Place of Presentation
  仙台
- Data Source
  KAKENHI-PROJECT-22000009
[Presentation] 金属錯体の分子物性と反応過程の電子状態に基づく理解2012
- Author(s)
  榊　茂好
- Organizer
  第12回福井謙一記念研究センターシンポジウム
- Place of Presentation
  京都大学
- Invited
- Data Source
  KAKENHI-PROJECT-22000009
[Presentation] 異種金属原子による窒素分子を挟んだ逆サンドイッチ型錯体の電子構造に関する理論的研究2012
- Author(s)
  中垣雅之，榊茂好
- Organizer
  分子科学討論会
- Place of Presentation
  東京大学
- Data Source
  KAKENHI-PROJECT-22000009
[Presentation] Heterolytic C-H σ-Bond Activation Reaction ; Driving Force, Regioselectivity, Orbital Mixing, and Its Application to Pd-Catalyzed Direct Cross-Coupling Reaction2011
- Author(s)
  S.Sakaki
- Organizer
  WATOC2011
- Place of Presentation
  Sanchiago de Compostella, Spain
- Data Source
  KAKENHI-PROJECT-22000009
[Presentation] Theoretical Study of σ-Bond Activation Reaction by Transition Metal Complex and Catalytic Reaction Including It2011
- Author(s)
  S.Sakaki
- Organizer
  The 14th Asian Chemical Congress
- Place of Presentation
  Bangkok, Thailand
- Data Source
  KAKENHI-PROJECT-22000009
[Presentation] Theoretical Study of Gas-Adsorption to Metal-Organic-Framework (MOF)2011
- Author(s)
  M.Deshmukh, H.Ando, H.Sato, S.Sakaki
- Organizer
  International Society for Theoretical Chemical Physics (ISTCP-VII)
- Place of Presentation
  Tokyo, Japan
- Data Source
  KAKENHI-PROJECT-22000009
[Presentation] C-H σ-Bond Activation Reaction and Catalytic Reactions by Transition Metal Complexes : Theoretical Study2011
- Author(s)
  S.Sakaki
- Organizer
  The 9th International Conference on Computational Methods for Science and Technology
- Place of Presentation
  Halkidiki, Greece
- Data Source
  KAKENHI-PROJECT-22000009
[Presentation] Theoretical Study of Transition Metal Complexes ; Orbital Concept vs.Electron Correlation Effects2010
- Author(s)
  S.Sakaki
- Organizer
  The 19^<th> Conference on Current Trends in Computational Chemistry
- Place of Presentation
  Jackson, Mississippi, USA(招待講演)
- Data Source
  KAKENHI-PROJECT-22000009
[Presentation] Interesting Similarities between Heterolytic C-H σ-Bond Activation by Transition Metal Complexes and 2+2 Cycloaddition of M=N double bond with C-C triple Bond.2010
- Author(s)
  S.Sakaki
- Organizer
  Pacifichem2010
- Place of Presentation
  Hawaii, USA(招待講演)
- Data Source
  KAKENHI-PROJECT-18066009
[Presentation] Theoretical Study of Dinuclear Transition Metal Complexes : Interesting Electronic Structure and Strong Electron Correlation Effect2010
- Author(s)
  S.Sakaki
- Organizer
  The International Conference on Computational Methods in Science and Engineering (ICCMSE)
- Place of Presentation
  Kos island, Greece(招待講演)
- Data Source
  KAKENHI-PROJECT-22000009
[Presentation] d電子複合系の構造と反応の理論化学2010
- Author(s)
  榊茂好
- Organizer
  第4回分子科学討論会
- Place of Presentation
  大阪大学、豊中(招待講演)
- Data Source
  KAKENHI-PROJECT-18066009
[Presentation] d電子複合系の構造と反応の理論化学2010
- Author(s)
  榊茂好
- Organizer
  第4回分子科学討論会
- Place of Presentation
  大阪大学、豊中(招待講演)
- Data Source
  KAKENHI-PROJECT-22000009
[Presentation] Geometries and Molecular Properties of Dinuclear Transition Metal Complexes : Theoretical Study2010
- Author(s)
  S.Sakaki
- Organizer
  16 Malaysian Chemical Congress (16MCC)
- Place of Presentation
  Kualu Lumpur, Malaysia(招待講演)
- Data Source
  KAKENHI-PROJECT-22000009
[Presentation] Theoretical Study of Transition Metal Complexes: DFT vs. Post-Hartree-Fock Method.2009
- Author(s)
  Shigeyoshi Sakaki
- Organizer
  The 3'rd Japan-Checz- Slovakia Joint Symposium for Theoretical/ Computational Chemistry
- Place of Presentation
  Blarislava, Slovakia
- Data Source
  KAKENHI-PROJECT-18066006
[Presentation] Proposal of Frontier-Orbital-Consistent Effective Potential (FOC-EP) and Its Application to Post Hartree-Fock Calculations of Large Transition Metal Complexes2009
- Author(s)
  S.Sakaki
- Organizer
  Asian-Pacific Association of Theoretical and Computational Chemistry (ATATCC-IV)
- Place of Presentation
  マレーシヤ,ポートデイクソン
- Data Source
  KAKENHI-PROJECT-18066006
[Presentation] Theoretical Study of Cross-Coupling Reaction. The Reason Why Fluoride Anion Accelerates the Transmetallation2009
- Author(s)
  S.Sakaki
- Organizer
  14^<th> Japan-Korea Joint Symposium on Organometallic and Coordination Chemistry
- Place of Presentation
  名古屋大学
- Data Source
  KAKENHI-PROJECT-21350009
[Presentation] Proposal of Frontier-Orbital-Consistent Effective Potential (FOC-EP) and Its Application to Post Hartree-Fock Calculations of Large Transition Metal Complexes2009
- Author(s)
  Y.-I. Kurokawa, Y. Nakao, S. Sakaki
- Organizer
  Asian-Pacific Association of Theoretical and Computational Chemistry (ATATCC-IV)
- Place of Presentation
  Port Dickson, Malaysia
- Data Source
  KAKENHI-PROJECT-18066006
[Presentation] Proposal of Frontier-Orbital-Consistent Effective Potential (FOC-EP) and Its Application to Post ; Hartree-Fock Calculations of Large Transition Metal Complexes2009
- Author(s)
  榊茂好
- Organizer
  ATATCC-IV
- Place of Presentation
  マレーシヤ・ポートデイクソン
- Data Source
  KAKENHI-PROJECT-18066009
[Presentation] Catalyses of Transition Metal Complexes. Well Understanding, Essence, and Prediction from Detailed Computational Results2008
- Author(s)
  榊茂好
- Organizer
  第14回国際会議
- Place of Presentation
  Kyoto, Japan
- Year and Date
  2008-07-10
- Data Source
  KAKENHI-PROJECT-18066006
[Presentation] Geometry and Bonding Nature of Transition Metal Complexes: Theoretical Study with Frontier-Orbital-Consistent Effective Potentials (FOC-EP)2008
- Author(s)
  S. Sakaki
- Organizer
  The 8th WATOC2008 (World Association of Theoretical and Computational Chemists
- Place of Presentation
  Sydney, Australia
- Data Source
  KAKENHI-PROJECT-18066006
[Presentation] Geometry and Bonding Nature of Transition Metal Complexes : Theoretical Study with Frontier-Orbital-Consistent Effective Potentials (FOC-EP)2008
- Author(s)
  榊茂好
- Organizer
  WATOC2008
- Place of Presentation
  Sydney, Australia
- Year and Date
  2008-09-16
- Data Source
  KAKENHI-PROJECT-18066006
[Presentation] Geometry and Bonding Nature of Transition Metal Complexes : Theoretical Study with Frontier-Orbital-Consistent Effective Potentials (FOC-EP)2008
- Author(s)
  榊茂好
- Organizer
  WATOC2008
- Place of Presentation
  Sydney, Australia
- Year and Date
  2008-09-16
- Data Source
  KAKENHI-PROJECT-18066009
[Presentation] Geometry and Bonding Nature of Transition Metal Complexes : Theoretical Study with Frontier-Orbital-Consistent Effective Potentials(FOC-EP)2008
- Author(s)
  S. Sakaki
- Organizer
  WATOC2008
- Place of Presentation
  Sydney, Australia
- Data Source
  KAKENHI-PROJECT-18066006
[Presentation] Geometry and Bonding Nature of Transition Metal Complexes: Theoretical Study with Frontier-Orbital-Consistent Effective Potentials (FOC-EP)2008
- Author(s)
  S. Sakaki
- Organizer
  The 8th WATOC2008 (World Association of Theoretical and Computational Chemists
- Place of Presentation
  Sydney, Australia
- Data Source
  KAKENHI-PROJECT-18066009
[Presentation] Geometry and Bonding Nature ofTransition Metal Complexes : Theoretical Study with Frontier-Orbital-Consistent Effective Potentials (FOC-EP)2008
- Author(s)
  S. Sakaki
- Organizer
  The 8th International Congress of World Association of Theoretical and Computational Chemists (WATOC)
- Place of Presentation
  Sydney, Australia
- Year and Date
  2008-09-16
- Data Source
  KAKENHI-PROJECT-18066009
[Presentation] 遷移金属錯体の触媒的有機合成反応-電子的過程の理論的研究2007
- Author(s)
  榊茂好
- Organizer
  第57回有機反応化学討論会
- Place of Presentation
  広島
- Data Source
  KAKENHI-PROJECT-18066006
[Presentation] Catalyses of Transition Metal Complexes. Well Understanding, Essence, and Prediction from Detailed Computational Results2007
- Author(s)
  S. Sakaki
- Organizer
  "ICC14 Pre-Symposium" 50th Aniversary of the Catalysis Society of Japan
- Place of Presentation
  Kyoto
- Data Source
  KAKENHI-PROJECT-18066006
[Presentation] The Crucial role of Ni(I) species in Ni-catalyzed Carboxylation of Aryl Halides with CO2 : Theoretical Study
- Author(s)
  F.B. Sayyed, Y. Tsuji and S. Sakaki
- Organizer
  the XXVI International Conference on Organometallic Chemistry
- Place of Presentation
  Sapporo
- Year and Date
  2014-07-13 – 2014-07-18
- Data Source
  KAKENHI-PROJECT-22000009
[Presentation] Theoretical Study of Complex System Consisting of Transition Metal Element From Mononuclear Metal Complex to Multinuclear Metal Complex and Metal Complex System in Surrounding Atmosphere (Invited Lead Lecture)
- Author(s)
  S. Sakaki
- Organizer
  Eurasia-13 Conference on Chemical Sciences
- Place of Presentation
  Bangalore, India
- Year and Date
  2014-12-15 – 2014-12-18
- Data Source
  KAKENHI-PROJECT-22000009
[Presentation] Flexibility in Spin-Multiplicity of Transition Metal Complex (Plenary)
- Author(s)
  S. Sakaki
- Organizer
  CRC-SU (Catalysis Research Center-Stockholm Univeristy) Joint Symposium for Chemical Theory for Complex Systems
- Place of Presentation
  Stockholm, Sweden
- Year and Date
  2014-10-30 – 2014-10-31
- Data Source
  KAKENHI-PROJECT-22000009
[Presentation] Molecular Property and Reactivity of Transition Metal Complex : Theoretical Understanding and Prediction (Invited)
- Author(s)
  S. Sakaki
- Organizer
  The 4th Modeling of Chemical and Biological (Re)Activity
- Place of Presentation
  Heiderberg, Germany
- Year and Date
  2015-02-23 – 2015-02-25
- Data Source
  KAKENHI-PROJECT-22000009
[Presentation] 結晶中におけるRu(II)-SO2錯体の異性化反応 : 配位子および結晶効果
- Author(s)
  青野信治, 榊茂好
- Organizer
  第8回分子科学討論会
- Place of Presentation
  東広島
- Year and Date
  2014-09-21 – 2014-09-23
- Data Source
  KAKENHI-PROJECT-22000009
[Presentation] Catalytic Reactions by Transition Metal Complexes with Unusual Valence : Theoretical Study(Invited)
- Author(s)
  S. Sakaki
- Organizer
  XXVI International Conference on Organometallic Chemistry
- Place of Presentation
  Sapporo
- Year and Date
  2014-07-13 – 2014-07-18
- Data Source
  KAKENHI-PROJECT-22000009
[Presentation] Flexible Electronic Structures of Inverse Sandwich-type Dinuclear Metal Complex and Metal Salen Complex(Invited)
- Author(s)
  S. Sakaki
- Organizer
  QSCP XIX (XIXth International Workshop on Quantum Systems in Chemistry, Physics and Biology)
- Place of Presentation
  Taipei, Taiwan
- Year and Date
  2014-11-11 – 2014-11-17
- Data Source
  KAKENHI-PROJECT-22000009
[Presentation] Co(II)錯体の電子状態と分子間相互作用 : スピンクロスオーバーの制御因子
- Author(s)
  中垣雅之, 青野信治, 榊茂好
- Organizer
  第8回分子科学討論会
- Place of Presentation
  東広島
- Year and Date
  2014-09-21 – 2014-09-24
- Data Source
  KAKENHI-PROJECT-22000009
[Presentation] Spin-Multiplicity Issues of Transition Metal Complexes : Theoretical Understanding(Invited)
- Author(s)
  S. Sakaki
- Organizer
  41th International Conference on Coordination Chemistry(41 ICCC)
- Place of Presentation
  Singapole, Singapole
- Year and Date
  2014-07-21 – 2014-07-25
- Data Source
  KAKENHI-PROJECT-22000009
[Presentation] Ni(II)錯体の構造、電子状態とプロトン還元活性に関する理論的研究
- Author(s)
  山田健太、榊茂好
- Organizer
  第8回分子科学討論会
- Place of Presentation
  東広島
- Year and Date
  2014-09-21 – 2014-09-24
- Data Source
  KAKENHI-PROJECT-22000009
[Presentation] Reaction Behavior of Main-Group Element Compound in Comparison with Transition-Metal Complex. Theoretical Understanding and Prediction(Invited)
- Author(s)
  S. Sakaki
- Organizer
  The International Symposium on Reactive Intermediates and Unusual Molecules(ISRIUM)
- Place of Presentation
  Hiroshima
- Year and Date
  2014-04-01 – 2014-04-06
- Data Source
  KAKENHI-PROJECT-22000009
[Presentation] Catalysis of Mo-Mo Quintuple Bond in Synthesis of Benzene from Alkyne. A Theoretical Study
- Author(s)
  Yue Chen and Shigeyoshi Sakaki
- Organizer
  the XXVI International Conference on Organometallic Chemistry
- Place of Presentation
  Sapporo
- Year and Date
  2014-07-13 – 2014-07-18
- Data Source
  KAKENHI-PROJECT-22000009
[Presentation] H-H σ・Bond Activation by Transition Metal Complex with Z ligand : Mechanism and Electronic Process
- Author(s)
  Guixiang Zeng and Shigeyoshi Sakaki
- Organizer
  the XXVI International Conference on Organometallic Chemistry
- Place of Presentation
  Sapporo
- Year and Date
  2014-07-13 – 2014-07-18
- Data Source
  KAKENHI-PROJECT-22000009
[Presentation] ・-Bond Activation Reaction by Transition Metal and Main-Group Element Compounds and Catalytic Reaction Including It (Invited)
- Author(s)
  S. Sakaki
- Organizer
  International Conference “Molecular Complexity in Modern Chemistry(MCMC2014)”
- Place of Presentation
  Moscow, Rossia
- Year and Date
  2014-09-13 – 2014-09-19
- Data Source
  KAKENHI-PROJECT-22000009

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# of Collaborated Products: 2 results
76. ISHIMURA Kazuya

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
77. SEKI Tomohiro

# of Collaborated Projects: 0 results

# of Collaborated Products: 2 results
78. FUKUDA Tetsuya

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
79. 亀尾肇

# of Collaborated Projects: 0 results

# of Collaborated Products: 3 results
80. 森俊文

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
81. BOURISSOU Didier

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
82. 橋本久子

# of Collaborated Projects: 0 results

# of Collaborated Products: 2 results
83. 伊藤肇

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
84. 上野圭司

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
85. 加藤昌子

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
86. 中尾佳亮

# of Collaborated Projects: 0 results

# of Collaborated Products: 2 results

Sakaki Shigeyoshi 榊 茂好

SAKAKI Shigeyoshi 榊 茂好

榊 茂好 サカキ シゲヨシ

Research Projects

Research Products

Co-Researchers

Development of catalytic reactions towards a realization of a hydrogen society

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Theoretical Study of Flexibility and function of Molecular Crystal by Transition Metal CompoundPrincipal Investigator

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Development of Reactions by Cooperative Transition-Metal Catalysis Based on Controlling Transition State of Transmetallations

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Preventing Mechanism of Luminescence of Photo-Functional Molecules: Theoretical StudyPrincipal Investigator

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金属間多重結合錯体のδ型ｄ軌道による感応性発現メカニズムと触媒作用の理論研究Principal Investigator

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Electronic Structure Control, Geometry, Property, and Reaction of Complex systems Donsisting of Transition Metal Element: Theoretical studyPrincipal Investigator

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合成キラル金属ポルフィリンの反応機構と選択性の計算化学による研究Principal Investigator

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Theoretical Study of Complex Electronic Systems Including d Electron : Fundamental Understanding and Prediction by New Electronic Structure Calculation Method for Large SystemsPrincipal Investigator

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金属錯体の高精度大規模理論計算法の開発-反応と物性の微視的理解と制御Principal Investigator

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Theoretical Study of Complex Systems including Transition Metal ElementsPrincipal Investigator

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Molecular Theory for Real SystemPrincipal Investigator

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Theoretical Study of Flexible Molecular Systems Possessing Complexed Electronic Structure tOWARDS Reaction Design and ControlPrincipal Investigator

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金属錯体の配位によるフラーレンやカーボンナノチューブなどの電子状態制御Principal Investigator

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Sakaki Shigeyoshi 榊茂好

SAKAKI Shigeyoshi 榊茂好

榊茂好サカキシゲヨシ