OKUMURA MITSUTAKA 奥村光隆

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Okumura Mitsutaka 奥村光隆

OKUMURA Mitsutaka 奥村光隆

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Researcher Number	40356712
Other IDs
Affiliation (Current)	2026: 大阪大学, 大学院理学研究科, 教授
Affiliation (based on the past Project Information) *help	2026: 大阪大学, 大学院理学研究科, 教授 2022 – 2024: 大阪大学, 大学院理学研究科, 教授 2021: 大阪大学, 理学研究科, 教授 2017 – 2019: 大阪大学, 理学研究科, 教授 2012 – 2013: 大阪大学, 理学(系)研究科(研究院), 教授 … More 2011: 大阪大学, 理学研究科, 教授 2008 – 2010: Osaka University, 大学院・理学研究科, 教授 2007: Osaka University, 大学院・理学研究科, 准教授 2004 – 2006: 大阪大学, 理学研究科, 助教授 2003: 大阪大学, 大学院・理学研究科, 助教授 Less
Review Section/Research Field	Principal Investigator Science and Engineering / Basic Section 32010:Fundamental physical chemistry-related / Physical chemistry / Functional materials chemistry Except Principal Investigator Medium-sized Section 27:Chemical engineering and related fields / Physical chemistry / Physical chemistry
Keywords	Principal Investigator クラスター / ヘテロ接合 / 理論計算 / 擬縮重多電子系 / 貴金属担持クラスター触媒 / 貴金属クラスター / 伝導性 / メゾスコピック / 構造最適化 / 対称性の破れ … More / 貴金属 / ナノ構造 / 低次元細孔 / ソフトルイス酸的触媒反応 / 非化学量論比酸化物担体 / 酸素分子活性化 / 触媒表面の構造活性相関 / 多変量解析 / 金ナノ粒子 / DFT / ナノクラスター触媒 / ソフトルイス酸性 / ナノクラス-触媒 / 表面界面 / 反応機構 / 異性化反応 / 触媒化学 / 量子化学 / ソフトルイス酸的触媒活性 / cluster size effect / surface adsorption / iridium cluster / gold cluster / イリジウムナノクラスター / 金ナノクラスター / サイズ効果 / 表面吸着 / イリジウムクラスター / 金クラスター / 化学反応性 / 磁気特性 / 光特性 / サブナノクラスター / ナノ材料 / 量子化学計算 / 光物性 / 磁性 / 金属錯体 / コロイド・超微粒子 / 磁気的相互作 / 第一原理計算 / スピンシミュレーション / 磁気異方性 / 有効交換相互作用 / 有機金属錯体 / 磁気的相互作用 / 有機磁性体 … More Except Principal Investigator 反応機構 / 第１級アミン合成 / ピリジン / アンモニア / 第1級アミン / 有機変換反応 / ラジカル / 水素 / アミン / 分子変換反応 / 光触媒 / spin fluctuation / quantum chemistry / high temperature superconductor / effective exchange integral (Jab) / molecular magnetic metal / noncollinear magnetism / strong electron correlation / generalized spin orbital(GSO) / Mn_4O_4クラスター / Cr_3,Cr_4クラスター / スピンフラストレーション / GSO DFT / GSO HF / 一般化スピン軌道 / 一般化スピン軌動(GSO) / 有効交換積分(Jab)値 / スピン揺らぎ / 量子化学 / 高温超伝導 / 有効交換積分(J_<ab>)値 / 分子磁性金属 / ノンコリニア磁性 / 強相関電子系 / 一般化スピン軌道(GSO) / ラジカル機構 / p450 / UB3LYP / MRCC / CaMn405クラスター / 光合成活性中心 / 遷移状態計算 / 酸素添加反応 / メタンモノオキシゲネース / 水分解反応 / 光合成PSII / OEC / CaMn_4O_5クラスター / p-450 / MMO, OEC, PSII / p. 450 / 理論的研究 / 機能発現 / 化学反応性 / 電子構造 / 生体内多核遷移金属錯体 Less

金クラスター触媒接合界面の化学的反応場制御による触媒活性向上に関する理論的研究Principal Investigator
- Principal Investigator
  
  奥村光隆
- Project Period (FY)
  2026 – 2029
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Review Section
  
  Basic Section 32010:Fundamental physical chemistry-related
- Research Institution
  The University of Osaka
A Novel Approach to Primary Amine Synthesis via Photocatalysis and Ammonia
- Principal Investigator
  
  Yoshida Hisao
- Project Period (FY)
  2022 – 2024
- Research Category
  
  Grant-in-Aid for Scientific Research (A)
- Review Section
  
  Medium-sized Section 27:Chemical engineering and related fields
- Research Institution
  Kyoto University
Theoretical study of the effect for catalytic activities on the atomic spacing and atomic defects at the supported catalyst junction interface.Principal Investigator
- Principal Investigator
  
  Okumura Mitsutaka
- Project Period (FY)
  2021 – 2024
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Review Section
  
  Basic Section 32010:Fundamental physical chemistry-related
- Research Institution
  Osaka University
Theoretical study of structure-activity relationship for soft Lewis acidity of noble metal nanocluster catalystsPrincipal Investigator
- Principal Investigator
  
  Okumura Mitsutaka
- Project Period (FY)
  2017 – 2019
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Research Field
  
  Physical chemistry
- Research Institution
  Osaka University
Theoretical investigaiton for the generation of the properties by the control of spin and geometry of a small number atom containing cluster materialsPrincipal Investigator
- Principal Investigator
  
  OKUMURA Mitsutaka
- Project Period (FY)
  2011 – 2013
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  Functional materials chemistry
- Research Institution
  Osaka University
Theoretical studies of electronic structure, chemical reaction and function of multi-nuclear transition-metal complexes in biological systems
- Principal Investigator
  
  YAMAGUCHI Kizashi
- Project Period (FY)
  2009 – 2011
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Research Field
  
  Physical chemistry
- Research Institution
  公益財団法人豊田理化学研究所
   Toyota Physical & Chemical Research Institute
貴金属クラスター触媒の原子レベル接合効果による協奏機能発現の理論的解明Principal Investigator
- Principal Investigator
  
  奥村光隆
- Project Period (FY)
  2008 – 2009
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Review Section
  
  Science and Engineering
- Research Institution
  Osaka University
擬縮重多電子系の理論展開と実在系の解明Principal Investigator
- Principal Investigator
  
  奥村光隆
- Project Period (FY)
  2008 – 2009
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Review Section
  
  Science and Engineering
- Research Institution
  Osaka University
不均一系触媒の原子レベル接合構造制御と触媒機能の理論的解明Principal Investigator
- Principal Investigator
  
  奥村光隆
- Project Period (FY)
  2007
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Review Section
  
  Science and Engineering
- Research Institution
  Osaka University
擬縮重多電子系の理論の深化と実在系への展開Principal Investigator
- Principal Investigator
  
  奥村光隆
- Project Period (FY)
  2007
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Review Section
  
  Science and Engineering
- Research Institution
  Osaka University
Theoretical Investigation of Macroscopic Magnetism for Molecular Magnets using Statistical Theory and ab initio calculationsPrincipal Investigator
- Principal Investigator
  
  OKUMURA Mitsutaka
- Project Period (FY)
  2007 – 2010
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  Functional materials chemistry
- Research Institution
  Osaka University
Theoretical investigation of the low temperature catalytic activities and the electronic structures for gold and integrated precious metal clustersPrincipal Investigator
- Principal Investigator
  
  OKUMURA Mitsutaka
- Project Period (FY)
  2004 – 2006
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  Physical chemistry
- Research Institution
  Osaka University
Theoretical studies on molecular magnetism and superconductivity with the generalized spin orbital(GSO)
- Principal Investigator
  
  YAMAGUCHI Kizashi
- Project Period (FY)
  2002 – 2004
- Research Category
  
  Grant-in-Aid for Scientific Research (A)
- Research Field
  
  Physical chemistry
- Research Institution
  Osaka University

[Book] 錯体化学選書⑩　『金属錯体の量子計算化学』2014
- Author(s)
  山中秀介、川上貴資、奥村光隆
- Total Pages
  20
- Publisher
  三共出版
- Data Source
  KAKENHI-PROJECT-23350064
[Book] 錯体選書(10)金属錯体の量子計算化学2014
- Author(s)
  山中秀介, 川上貴資, 奥村光隆
- Total Pages
  20
- Publisher
  山峡出版
- Data Source
  KAKENHI-PROJECT-23350064
[Book] Heterogeneous Catalysis by Gold, Advances in Catalysis Vol. 552013
- Author(s)
  T. Takei, T. Akita, I. Nakamura, T. Fujitani, M. Okumura, K. Okazaki, J. H. Huan, T. Ishida, M. Haruta
- Total Pages
  26
- Publisher
  ELSEVIER ACADEMIC PRESS INC
- Data Source
  KAKENHI-PROJECT-23350064
[Book] 大阪大学ナノサイエンス・ナノテクノロジー研究推進機構企画推進室2010
- Author(s)
  奥村光隆
- Total Pages
  165
- Publisher
  阪大ナノサイエンスワールド
- Data Source
  KAKENHI-PROJECT-19350070
[Book] 金ナノテクノロジー-その基礎と応用-2010
- Author(s)
  奥村光隆
- Total Pages
  345
- Publisher
  CMC出版
- Data Source
  KAKENHI-PROJECT-19350070
[Book] 金ナノテクノロジー-その基礎と応用- 第12章金クラスターの計算化学2009
- Author(s)
  奥村光隆
- Total Pages
  345
- Publisher
  CMC出版
- Data Source
  KAKENHI-PROJECT-20037048
[Book] 金ナノテクノロジー-その基礎と応用-2009
- Author(s)
  奧村光隆
- Total Pages
  345
- Publisher
  CMC出版
- Data Source
  KAKENHI-PROJECT-19350070
[Book] 大阪大学出版会2008
- Author(s)
  奥村光隆
- Total Pages
  10
- Publisher
  みず学への誘い
- Data Source
  KAKENHI-PROJECT-20038036
[Book] 大阪大学出版会2008
- Author(s)
  奥村光隆
- Total Pages
  10
- Publisher
  みず学への誘い
- Data Source
  KAKENHI-PROJECT-20037048
[Book] みず学への誘い2008
- Author(s)
  奥村光隆
- Total Pages
  300
- Publisher
  大阪大学出版会
- Data Source
  KAKENHI-PROJECT-19350070
[Book] 固体物理分子磁性の理論(その14)CuOと等電子的なπ-d,π-R及び関連物質系の分子設計2005
- Author(s)
  川上貴資, 三谷昌輝, 山中秀介, 奥村光隆, 山口兆
- Total Pages
  16
- Publisher
  アグネ技術センター
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-16350011
[Book] 固体物理分子磁性の理論(その14)CuOと等電子的なπ-d, π-R及び関連物質系の分子設計2005
- Author(s)
  川上貴資, 三谷昌輝, 山中秀介, 奥村光隆, 山口兆
- Total Pages
  16
- Publisher
  アグネ技術センター
- Data Source
  KAKENHI-PROJECT-16350011
[Book] 物性量子化学入門2004
- Author(s)
  奥村光隆, 山口兆
- Total Pages
  288
- Publisher
  講談社サイエンティフック
- Data Source
  KAKENHI-PROJECT-16350011
[Book] 物性量子化学入門2004
- Author(s)
  奥村光隆, 山口兆
- Total Pages
  288
- Publisher
  講談社サイエンティフィック
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-16350011
[Journal Article] Active and Stable Au/Zro2 Catalysts for Isomerization of Allylic Esters: A Practical Application of Heterogeneous Gold Catalysis2025
- Author(s)
  Huang Qi-An、Cao Yuxue、Satou Kazuto、Murayama Haruno、Yoshizawa Akina、Yamamoto Eiji、Nakayama Akihiro、Ishida Tamao、Kitagawa Yuhki、Ishimaru Yuhki、Okumura Mitsutaka、Honma Tetsuo、Suzuki Yousuke、Tokunaga Makoto
- Journal Title
  
  Applied Catalysis B
  
  Volume: 373 Pages: 125351-15
- DOI
  10.2139/ssrn.5110250
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21K04994
[Journal Article] Theoretical Investigation of Hydroamination of Alkenes with Aqueous Ammonia by Pt/TiO2 Photocatalyst2025
- Author(s)
  Toyao Taiki、Ohkuma Kenta、Yonemori Tomohisa、Ishimaru Yuhki、Hamada Yasutaka、Kawakami Takashi、Yamanaka Shusuke、Yoshida Hisao、Okumura Mitsutaka
- Journal Title
  
  Chemistry Letters
  
  Volume: 54 Issue: 4
- DOI
  10.1093/chemle/upaf078
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22H00274, KAKENHI-PROJECT-21K04994
[Journal Article] Theoretical Investigation of Propylene Epoxidation Using H2 and O2 Over Titanosilicate-Supported Au Catalysts2024
- Author(s)
  Hamada Yasutaka、Yonemori Tomohisa、Ishimaru Yuhki、Kawakami Takashi、Yamanaka Shusuke、Okumura Mitsutaka
- Journal Title
  
  Catalysis Letters
  
  Volume: 154 Issue: 11 Pages: 5948-5954
- DOI
  10.1007/s10562-024-04783-y
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-21K04994
[Journal Article] Theoretical investigation of CO oxidation over polyoxometalate-supported Au cluster catalyst2024
- Author(s)
  Yonemori Tomohisa、Hamada Yasutaka、Ishida Tamao、Murayama Toru、Kawakami Takashi、Yamanaka Shusuke、Okumura Mitsutaka
- Journal Title
  
  Journal of Catalysis
  
  Volume: 438 Pages: 115724-115724
- DOI
  10.1016/j.jcat.2024.115724
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-22H00274, KAKENHI-PROJECT-22H00282, KAKENHI-PROJECT-21K04994, KAKENHI-PROJECT-23K26698
[Journal Article] Theoretical investigation of allyl alcohol isomerization over NiO-supported Au catalysts2024
- Author(s)
  Ishimaru Yuhki、Fujimaru Koji、Ishida Tamao、Tokunaga Makoko、Kawakami Takashi、Yamanaka Shusuke、Okumura Mitsutaka
- Journal Title
  
  Chemistry Letters
  
  Volume: 53 Issue: 4 Pages: 1-5
- DOI
  10.1093/chemle/upae053
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21K04994, KAKENHI-PROJECT-23K26698
[Journal Article] Gold/Substituted Hydroxyapatites for Oxidative Esterification: Control of Thin Apatite Layer on Gold Based on Strong Metal-Support Interaction (SMSI) Results in High Activity2023
- Author(s)
  Taketoshi Ayako、Gangarajula Yuvaraj、Sodenaga Ryusei、Nakayama Akihiro、Okumura Mitsutaka、Sakaguchi Norihito、Murayama Toru、Shimada Tetsuya、Takagi Shinsuke、Haruta Masatake、Qiao Botao、Wang Junhu、Ishida Tamao
- Journal Title
  
  ACS Applied Materials and Interfaces
  
  Volume: 15 Issue: 28 Pages: 34290-34302
- DOI
  10.1021/acsami.3c05974
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-21K04994, KAKENHI-PROJECT-21K05143
[Journal Article] Theoretical Study on TiOOH Production over Au/TiO2 Catalyst -Support Dependency of Propylene Oxide Production-2023
- Author(s)
  Hamada Yasutaka、Mishima Yuki、Yonemori Tomohisa、Kawakami Takashi、Yamanaka Shusuke、Okumura Mitsutaka
- Journal Title
  
  Chemistry Letters
  
  Volume: 52 Issue: 12 Pages: 861-864
- DOI
  10.1246/cl.230367
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21K04994
[Journal Article] Supported Noble Metal Catalysts and Adsorbents with Soft Lewis Acid Functions2023
- Author(s)
  Murayama Haruno、Huang Qi‐An、Yamamoto Eiji、Tokunaga Makoto、Ishida Tamao、Okumura Mitsutaka、Honma Tetsuo、Fujitani Tadahiro、Isogai Atsuko
- Journal Title
  
  The Chemical Record
  
  Volume: 23 Issue: 11 Pages: 1-16
- DOI
  10.1002/tcr.202300148
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21K04994
[Journal Article] Variation in spin contamination and diradical character with distance between a singlet biradical molecule and surface2022
- Author(s)
  Fujimaru Koji、Tada Kohei、Ozaki Hiroyuki、Okumura Mitsutaka、Tanaka Shingo
- Journal Title
  
  Surfaces and Interfaces
  
  Volume: 33 Pages: 102206-102206
- DOI
  10.1016/j.surfin.2022.102206
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-21K04994, KAKENHI-PROJECT-20K15177
[Journal Article] Diradical Characters of s-Indaceno[1,2,3-cd;5,6,7-c’d’]Diphenalene with and without Interaction with MgO(001)2022
- Author(s)
  Kohei Tada, Hiroyuki Ozaki, Koji Fujimaru, Yasutaka Kitagawa, Takashi Kawakami, Mitsutaka Okumura
- Journal Title
  
  e-J. Surf. Sci. Nanotechnol.
  
  Volume: 20 Issue: 2 Pages: 59-67
- DOI
  10.1380/ejssnt.2022-011
- ISSN
  1348-0391
- Year and Date
  2022-03-19
- Language
  English
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-20K05528, KAKENHI-PROJECT-21K04994, KAKENHI-PROJECT-20K15177
[Journal Article] Partial oxidation of propylene with H2 and O2 over Au supported on ZrO2 with different structural and surface properties2021
- Author(s)
  Zheng Yuhua、Okumura Mitsutaka、Hua Xiaoyue、Sonoura Ayaka、Su Huijuan、Nobutou Hiroki、Sun Xun、Sun Libo、Xiao Fengshou、Qi Caixia
- Journal Title
  
  Journal of Catalysis
  
  Volume: 401 Pages: 188-199
- DOI
  10.1016/j.jcat.2021.07.021
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-21K04994
[Journal Article] Pt/CeO2 with residual chloride as reusable soft Lewis acid catalysts: Application to highly efficient isomerization of allylic esters2021
- Author(s)
  Huang Qi-An、Haruta Asahi、Kumamoto Yuhya、Murayama Haruno、Yamamoto Eiji、Honma Tetsuo、Okumura Mitsutaka、Nobutou Hiroki、Tokunaga Makoto
- Journal Title
  
  Applied Catalysis B: Environmental
  
  Volume: 296 Pages: 120333-120333
- DOI
  10.1016/j.apcatb.2021.120333
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-19H02755, KAKENHI-PROJECT-21K04994
[Journal Article] Gibbs energy of hydrogen adsorption on Pt surface by machine learning potential and metadynamics2021
- Author(s)
  Hayashi Akihide、Ato Yoshinori、Yamamoto Akira、Yoshida Hisao、Yamanaka Shusuke、Kawakami Takashi、Okumura Mitsutaka
- Journal Title
  
  Chemistry Letters
  
  Volume: - Issue: 7 Pages: 1329-1332
- DOI
  10.1246/cl.210137
- NAID
  130008065509
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-18J20387, KAKENHI-PROJECT-20K05528, KAKENHI-PROJECT-21K04994
[Journal Article] Estimation of spin contamination errors in DFT/plane-wave calculations of solid materials using approximate spin projection scheme2021
- Author(s)
  Tada Kohei、Yamanaka Shusuke、Kawakami Takashi、Kitagawa Yasutaka、Okumura Mitsutaka、Yamaguchi Kizashi、Tanaka Shingo
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 765 Pages: 138291-138291
- DOI
  10.1016/j.cplett.2020.138291
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-20K15177, KAKENHI-PROJECT-20K05528, KAKENHI-PROJECT-21K04994
[Journal Article] Linear Response Functions of Densities and Spin Densities for Systematic Modeling of the QM/MM Approach for Mono- and Poly-Nuclear Transition Metal Systems2019
- Author(s)
  Kitakawa Colin、Maruyama Tomohiro、Oonari Jinta、Mitsuta Yuki、Kawakami Takashi、Okumura Mitsutaka、Yamaguchi Kizashi、Yamanaka Shusuke
- Journal Title
  
  Molecules
  
  Volume: 24 Issue: 4 Pages: 821-821
- DOI
  10.3390/molecules24040821
- Peer Reviewed
- Data Source
  KAKENHI-PLANNED-17H06434, KAKENHI-PROJECT-17K05752
[Journal Article] Theoretical investigation of the effect of phosphate doping on the aggregation of Au atoms on an Al2O3 (0001) surface2019
- Author(s)
  Tada Kohei、Koga Hiroaki、Sakurai Hiroaki、Tanaka Shingo、Ato Yoshinori、Hayashi Akihide、Kawakami Takashi、Yamanaka Shusuke、Okumura Mitsutaka
- Journal Title
  
  Applied Surface Science
  
  Volume: 465 Pages: 1003-1013
- DOI
  10.1016/j.apsusc.2018.09.172
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-17H07396, KAKENHI-PROJECT-17K05752
[Journal Article] Theoretical study of aerobic oxidation of alcohols over Au-38 nanocluster by a two-step-modeling approach2019
- Author(s)
  Ato, Yoshinori; Hayashi, Akihide; Koga, Hiroaki; Kawakami, Takashi; Yamanaka, Shusuke; Okumura, Mitsutaka
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 724 Pages: 115-121
- DOI
  10.1016/j.cplett.2019.03.060
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-17K05752
[Journal Article] Estimation of spin contamination error in dissociative adsorption of Au2 onto MgO(001) surface: First application of approximate spin projection (AP) method to plane wave basis2018
- Author(s)
  Kohei Tada, Hiroaki Koga, Mitsutaka Okumura, Shingo Tanaka
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 印刷中 Pages: 103-108
- DOI
  10.1016/j.cplett.2018.03.064
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-17H07396, KAKENHI-PROJECT-17K05752
[Journal Article] Effect of ceria and zirconia supports on NO reduction over platinum-group metal catalysts: A DFT study with comparative experiments2018
- Author(s)
  KOGA Hiroaki、HAYASHI Akihide、ATO Yoshinori、TADA Kohei、HOSOKAWA Saburo、TANAKA Tsunehiro、OKUMURA Mitsutaka
- Journal Title
  
  Catalysis Today
  
  Volume: 印刷中 Pages: 236-244
- DOI
  10.1016/j.cattod.2018.07.023
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18K04935, KAKENHI-PROJECT-17H07396, KAKENHI-PROJECT-17K05752
[Journal Article] Carbon Monoxide Oxidation by Polyoxometalate-Supported Gold Nanoparticulate Catalysts: Activity, Stability, and Temperature- Dependent Activation Properties2018
- Author(s)
  Yoshida Takuya、Murayama Toru、Sakaguchi Norihito、Okumura Mitsutaka、Ishida Tamao、Haruta Masatake
- Journal Title
  
  Angewandte Chemie International Edition
  
  Volume: 57 Issue: 6 Pages: 1523-1527
- DOI
  10.1002/anie.201710424
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17K05752, KAKENHI-PROJECT-16K06858, KAKENHI-ORGANIZER-26105001, KAKENHI-INTERNATIONAL-15K21719
[Journal Article] Theoretical study of correlations between the coordination structures and catalytic activities in polymer-stabilized au nanocluster catalysts2018
- Author(s)
  Ato Yoshinori、Hayashi Akihide、Koga Hiroaki、Tada Kohei、Kawakami Takashi、Yamanaka Shusuke、Okumura Mitsutaka
- Journal Title
  
  Journal of Computational Chemistry
  
  Volume: 40 Issue: 1 Pages: 222-228
- DOI
  10.1002/jcc.25375
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-17K05752
[Journal Article] Theoretical Investigation of Surface Oxidation of NiO/Au Core-Shell Catalyst2018
- Author(s)
  Akihide Hayashi, Yoshinori Ato, Kohei Tada, Hiroaki Koga, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura
- Journal Title
  
  e-J. Surf. Sci. Nanotechnol.
  
  Volume: 16 Issue: 0 Pages: 242-246
- DOI
  10.1380/ejssnt.2018.242
- NAID
  130007384806
- ISSN
  1348-0391
- Year and Date
  2018-06-07
- Language
  English
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-18J20387, KAKENHI-PROJECT-17K05752
[Journal Article] Potential of Titania-covered Ag Catalysts for NO<i><sub>x</sub></i> Reduction: A DFT Study2017
- Author(s)
  Hiroaki Koga, Kohei Tada, Akihide Hayashi, Yoshinori Ato, Mitsutaka Okumura
- Journal Title
  
  Chem. Lett.
  
  Volume: 46 Issue: 4 Pages: 456-459
- DOI
  10.1246/cl.161121
- NAID
  130005549113
- ISSN
  0366-7022, 1348-0715
- Language
  English
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-15J01822, KAKENHI-PROJECT-17K05752
[Journal Article] High NOx Reduction Activity of an Ultrathin Zirconia Film Covering a Cu Surface: A DFT Study2017
- Author(s)
  Koga Hiroaki、Tada Kohei、Hayashi Akihide、Ato Yoshinori、Okumura Mitsutaka
- Journal Title
  
  Catalysis Letters
  
  Volume: 147 Issue: 7 Pages: 1827-1833
- DOI
  10.1007/s10562-017-2086-5
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-17K05752
[Journal Article] DFT calculations for aerobic oxidation of alcohols over neutral Au-6 cluster2013
- Author(s)
  K. Sakata, K. Tada, S. Yamada, K. Okazaki, Y. Kitagawa, T. Kawakami, S. Yamanaka, M. Okumura
- Journal Title
  
  Mol. Phys
  
  Volume: 112 Issue: 3-4 Pages: 385-392
- DOI
  10.1080/00268976.2013.828857
- Data Source
  KAKENHI-PROJECT-23350064
[Journal Article] Combination of approximate spin-projection and spin-restricted calculations based on ONIOM method for geometry optimization of large biradical systems2013
- Author(s)
  Y. Kitagawa, N. Yasuda, H. Hatake, T. Saito, Y. Kataoka, T. Matsui, T. Kawakami, S. Yamanaka, M. Okumura, K. Yamaguchi
- Journal Title
  
  Int. J. Quant. Chem
  
  Volume: 113 Issue: 3 Pages: 290-295
- DOI
  10.1002/qua.24018
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23350064, KAKENHI-PROJECT-23550016, KAKENHI-PROJECT-24000018, KAKENHI-PUBLICLY-24108721
[Journal Article] DFT calculations for chlorine elimination from chlorine-adsorbed gold clusters by hydrogen2013
- Author(s)
  K. Tada, K. Sakata, Y. Kitagawa, T. Kawakami, S. Yamanaka, M. Okumura
- Journal Title
  
  Chem. Phys. Lett.
  
  Volume: 579 Pages: 94-99
- DOI
  10.1016/j.cplett.2013.06.023
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23350064, KAKENHI-PROJECT-24550024
[Journal Article] DFT calculations for Au adsorption onto a reduced TiO2 (110) surface with the coexistence of Cl2013
- Author(s)
  K. Tada, K. Sakata, S. Yamada, K. Okazaki, Y. Kitagawa, T. Kawakami, S. Yamanaka, M. Okumura
- Journal Title
  
  Mol. Phys.
  
  Volume: 112 Issue: 3-4 Pages: 365-378
- DOI
  10.1080/00268976.2013.822113
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23350064, KAKENHI-PROJECT-24550024
[Journal Article] Theoretical investigation for the stability of the concave-bound cyclopentadienyl iron complex of sumanene2012
- Author(s)
  M. Okumura, Y. Nakanishi, K. Kinoshita, S. Yamada, Y. Kitagawa, T. Kawakami, S. Yamanaka, T. Amaya, T. Hirao
- Journal Title
  
  Int. J. Quant. Chem.
  
  Volume: 113 Issue: 4 Pages: 437-442
- DOI
  10.1002/qua.24057
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23350064, KAKENHI-PROJECT-24550024
[Journal Article] DFT Calculations of the Heterojunction Effect for Precious Metal Cluster Catalysts2012
- Author(s)
  M. Okumura
- Journal Title
  
  Quantum Systems in Chemistry and Physics : Progress in Methods and Applications
  
  Volume: 26 Pages: 363-375
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23350064
[Journal Article] Catalytically highly active top gold atom on palladium nanocluster2012
- Author(s)
  H. J. Zhang, T. Watanabe, M. Okumura, M. Haruta, N. Toshima
- Journal Title
  
  Nature Materials
  
  Volume: 11 Issue: 1 Pages: 49-52
- DOI
  10.1038/nmat3143
- Data Source
  KAKENHI-PROJECT-23350064
[Journal Article] Does B3LYP correctly describe magnetism of manganese complexes with various oxidation numbers and various structural motifs?2012
- Author(s)
  S. Yamanaka, K. kanda, T. Saito, Y. Kitagawa, T. Kawakami, M. Ehara, M. Okumura, H. Nakamura, K. Yamaguchi
- Journal Title
  
  CHEMICAL PHYSICS LETTERS
  
  Volume: 519-20 Pages: 134-140
- DOI
  10.1016/j.cplett.2011.11.025
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23350064, KAKENHI-PROJECT-23550016, KAKENHI-PROJECT-24000018
[Journal Article] Broken-symmetry Natural Orbital (BSNO)-Mk-MRCC Study on the Exchange Coupling in the Binuclear Copper (II) Compounds2011
- Author(s)
  T.Saito, M.Okumura, K.Yamaguchi, et al
- Journal Title
  
  Chem.Phys.Lett.
  
  Volume: 505 Issue: 1-3 Pages: 11-15
- DOI
  10.1016/j.cplett.2011.02.018
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014, KAKENHI-PUBLICLY-22108515
[Journal Article] Labile electronic and spin states of the CaMn4O5 cluster in the PSII system refined to the 1.9A X-ray resolution UB3LYP computational results2011
- Author(s)
  K. Kanda, S. Yamanaka, T. Saito, Y. Umena, K. Kawakami, J. R. Shen, N. Kamiya, M. Okumura, H. Nakamura, K. Yamaguchi
- Journal Title
  
  Chem. Phys. Lett
  
  Volume: 506 Issue: 1-3 Pages: 98-103
- DOI
  10.1016/j.cplett.2011.02.030
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014, KAKENHI-PROJECT-23550016
[Journal Article] Modification of MOF Catalysts by Manipulation of Counter-ions : Experimental and Theoretical Studies of Photochemical Hydrogen Production from Water over Microporous Diruthenium (II, III) Coordination Polymers2011
- Author(s)
  片岡祐介
- Journal Title
  
  Supramolecular Chemistry
  
  Volume: 23 Issue: 3-4 Pages: 287-296
- DOI
  10.1080/10610278.2010.527976
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-11J05994, KAKENHI-PROJECT-21550014
[Journal Article] Theoretical Studies of Host-Guest Interaction in the Cavity of the Nanoporous [Rh2bza4pyz] n crystal2011
- Author(s)
  T.Kawakami, M.Okumura, K.Yamaguchi, et al
- Journal Title
  
  Polyhedron
  
  Volume: 30 Issue: 18 Pages: 3292-3297
- DOI
  10.1016/j.poly.2011.07.021
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014, KAKENHI-PROJECT-23350064
[Journal Article] Theoretical Studies on the Electronic Structure of the Synthetic Complex of Soluble Methanemonooxygenase Intermediate Q2011
- Author(s)
  T.Saito, M.Okumura, K.Yamaguchi, et al
- Journal Title
  
  Suplamol.Chem.
  
  Volume: 23 Issue: 1-2 Pages: 83-87
- DOI
  10.1080/10610278.2010.510560
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014, KAKENHI-PUBLICLY-22108515
[Journal Article] Electron Conductivity in Modified Models of Artificial Metal-DNA Using Green's Function-Based Elastic Scattering Theory (Selected Paper)2011
- Author(s)
  Y.Nakanishi, Y.Kitagawa, et al
- Journal Title
  
  BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN
  
  Volume: 84 Issue: 4 Pages: 366-375
- DOI
  10.1246/bcsj.20100207
- NAID
  130004152889
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-22108515, KAKENHI-PROJECT-22685003, KAKENHI-PROJECT-23350064
[Journal Article] Theoretical study of intra- and inter-chain magnetic interactions in [Ni(chxn)(2)Br]Br(2)2011
- Author(s)
  Y.Kitagawa, M.Okumura
- Journal Title
  
  Polyhedron
  
  Volume: 30 Pages: 3116-3120
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23350064
[Journal Article] Possible Mechanisms for the O-O Bond Formation in Oxygen Evolution Reaction at the CaMn4O5(H2O) 4 Cluster of PSII refined to 1.9A X-ray Resolution2011
- Author(s)
  S. Yamanaka, H. Isobe, K. Kanda, T. Saito, Y. Umena, K. Kawakami, J. R. Shen, N. Kamiya, M. Okumura, H. Nakamura, K. Yamaguchi
- Journal Title
  
  Chem. Phys. Lett
  
  Volume: 511 Issue: 1-3 Pages: 138-145
- DOI
  10.1016/j.cplett.2011.06.021
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014, KAKENHI-PROJECT-23550016
[Journal Article] Theoretical Studies on the Structural and Magnetic Property of Arginase Active Site2011
- Author(s)
  Y.Kitagawa, M.Okumura, K.Yamaguchi, et al
- Journal Title
  
  Suplamol.Chem.
  
  Volume: 23 Issue: 1-2 Pages: 22-29
- DOI
  10.1080/10610278.2010.506552
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014, KAKENHI-PUBLICLY-22108515
[Journal Article] Theoretical studies of d-d and d-pi-d magnetic interactions in (EDT-TTFVO)(2)FeBr(4) crystals2011
- Author(s)
  M.Takenaka, T.Kawakami,, M.Okumura
- Journal Title
  
  Polyhedron
  
  Volume: 30 Issue: 18 Pages: 3284-3291
- DOI
  10.1016/j.poly.2011.07.020
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23350064
[Journal Article] Stable Dispersions of PVP-Protected Au/Pt/Ag Trimetallic Nanoparticles as Highly Active Colloidal Catalysts for Aerobic Glucose Oxidation2011
- Author(s)
  H. J. Zhang, M. Okumura, N. Toshima
- Journal Title
  
  J. Phys. Chem. C
  
  Volume: 115 Issue: 30 Pages: 14883-14891
- DOI
  10.1021/jp203457f
- Data Source
  KAKENHI-PROJECT-23350064
[Journal Article] Theoretical Study on Singlet Oxygen Adsorption onto Surface of Graphene-like Aromatic Hydrocarbon Molecules2011
- Author(s)
  K.Kinoshita, T.Kawakami, K.Yamaguchi, et al
- Journal Title
  
  Polyhedron
  
  Volume: 30 Issue: 18 Pages: 3249-3255
- DOI
  10.1016/j.poly.2011.04.036
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014, KAKENHI-PROJECT-23350064
[Journal Article] Singlet-Triplet Energy Gap for Trimethylenemethane, Oxyallyl Diradical and Related Species : Single and Multi-reference Computational Results2011
- Author(s)
  Toru Saito
- Journal Title
  
  Theoretical Chemistry Accounts
  
  Volume: 130 Issue: 4-6 Pages: 739-748
- DOI
  10.1007/s00214-011-0914-z
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-09J01376, KAKENHI-PROJECT-21550014, KAKENHI-PUBLICLY-22108515
[Journal Article] Broken-symmetry Natural Orbital(BANO)-Mk-MRCC Study on the Exchange Coupling in the Bunuclear Copper(II) Compounds2011
- Author(s)
  T. Saito, N. Yasuda, S. Nishihara, S. Yamanaka, Y. Kitagawa, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  Chem. Phys. Lett
  
  Volume: 505 Pages: 11-15
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Symmetry and Broken Symmetry in Molecular Orbital Description of Unstable Molecules IV. Comparison between Single- and Multi-reference Computational Results for Antiaromtic Molecules2011
- Author(s)
  Toru Saito
- Journal Title
  
  Theoretical Chemistry Accounts
  
  Volume: 130 Issue: 4-6 Pages: 749-763
- DOI
  10.1007/s00214-011-0941-9
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-09J01376, KAKENHI-PROJECT-21550014, KAKENHI-PUBLICLY-22108515
[Journal Article] Unique Structural and Electronic Features of Perferryl-Oxo Oxidant in Cytochrome p-4502011
- Author(s)
  H. Isobe, S. Yamanaka, M. Okumura, K. Yamaguchi, J. Shimada
- Journal Title
  
  J. Phys. Chem
  
  Volume: A115 Issue: 36 Pages: 10730-10738
- DOI
  10.1021/jp206004y
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Reinvestigation of the Reaction of Ethylene and Singlet Oxygen by the Approximate Spin Projection Method. Comparison with Multi-reference Coupled-Cluster Calculations2010
- Author(s)
  T. Saito, S. Nishihara, Y. Kataoka, Y. Nakanishi, Y. Kitagawa, T. Kawakami, S. Yamanaka, M. Okumura, K. Yamaguchi
- Journal Title
  
  J. Phys. Chem
  
  Volume: A114 Issue: 30 Pages: 7969-7874
- DOI
  10.1021/jp102772v
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Theory of Chemical Bonds in Metalloenzymes.XV.Local Singlet and Triplet Diradical Mechanisms for Radical Coupling Reactions in the Oxygen Evolution Complex2010
- Author(s)
  K.Yamaguchi, M.Shoji, amanaka, M.Okumura Y.Kitagawa, T.Saito, Y.Nakanishi, Y.Kataoka, et al
- Journal Title
  
  Int.J.Quant.Chem.
  
  Volume: 110 Pages: 3101-3128
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Theoretical studies of the effect of orientation of ligands and spin contamination error on the chemical bonding in the Fe02 core in oxymyoglobin2010
- Author(s)
  T.Saito, Y.Kataoka, Y.Nishihara, T.Matsui, Y.Kitagawa, T.Kawakami, M.Okumura, K.Yamaguchi
- Journal Title
  
  JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  
  Volume: 954 Pages: 98-104
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350070
[Journal Article] Sequence-dependent proton-transfer reaction in stacked GC pair III: The influence of proton transfer to conductivity2010
- Author(s)
  Y. Nakanishi, T. Matsui, Y. Shigeta, Y. Kitagawa, T. Saito, Y. Kataoka, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  Int.J.Quant.Chem. 110
  
  Pages: 2221-2230
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350070
[Journal Article] Spin contamination error in optimized geometry of singlet crbene by broken-symmetry method.2010
- Author(s)
  Y. Kitagawa, T. Saito, Y. Nakanishi, Y. Kataoka, T. Matsui, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  J.Chem.Phys.A 113
  
  Pages: 15041-15046
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350070
[Journal Article] Multireference Character of 1, 3-Dipolar Cycloaddition of Ozone with Ethylene and Acrylonitrile2010
- Author(s)
  T.Saito, S.Nishihara, Y.Kataoka, Y.Nakanishi, Y.Kitagawa, T.Kawakami, S.Yamanaka, M.okumura, K.Yamaguchi
- Journal Title
  
  JOURNAL OF PHYSICAL CHEMISTRY A
  
  Volume: 114 Pages: 12116-12123
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350070
[Journal Article] Which Hybrid GGA DFT is Suitable for Cu2O2 Systems if the Spin Contamination Error Is Removed2010
- Author(s)
  T. Saito, Y. Kataoka, Y. Nakanishi, T. Matsui, Y. Kitagawa, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  Chem. Phys
  
  Volume: 368 Issue: 1-2 Pages: 1-6
- DOI
  10.1016/j.chemphys.2009.12.014
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Theory of Chemical Bonds in Metalloenzymes. XV. Local Singlet and Triplet Diradical Mechanisms for Radical Coupling Reactions in the Oxygen Evolution Complex2010
- Author(s)
  K. Yamaguchi, M. Shoji, T. Saito, H. Isobe, S. Nishihara, K. Koizumi, S. Yamada, T. Kawakami, Y. Kitagawa, S. Yamanaka, M. Okumura
- Journal Title
  
  Int. J. Quant. Chem
  
  Volume: 110 Pages: 3101-3128
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] MkMRCC, APUCC, APUBD calculations of didehydronated species : comparison among calculated through-bond effective exchange integrals for diradicals2010
- Author(s)
  T.Saito, S.Nakanishi, S.Yamanaka, Y.Kitagawa, T.Kawakami, M.Okumura, K.Yamaguchi
- Journal Title
  
  MOLECULAR PHYSICS
  
  Volume: 108 Pages: 2533-2541
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350070
[Journal Article] Which hybrid GGA DFT is suitable for Cu2O2 systems if the spin contamination error is removed?2010
- Author(s)
  T.Satio, Y.Kataoka, Y.Nakanishi, T.Matsui, Y.Kitagawa, T.Kawakami, M.Okumura, K.Yamaguchi
- Journal Title
  
  CHEMICAL PHYSICS
  
  Volume: 368 Pages: 1-6
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350070
[Journal Article] DFT Calculations for the Heterojunction Effect Between Metal Clusters and the Stabilizer Molecules2010
- Author(s)
  M.Okumura, Y.Kitagawa, T.Kawakami
- Journal Title
  
  INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
  
  Volume: 110 Pages: 2903-2911
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350070
[Journal Article] MkMRCC, APUCC, APUBD calculations of didehydronated species: comparison among calculated through-bond effective exchange integrals for diradicals2010
- Author(s)
  T. Saito, S. Nakanishi, S. Yamanaka, Y. Kitagawa, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  Molecular Physics 108
  
  Pages: 2533-2541
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350070
[Journal Article] Theory of Chemical Bonds in Metalloenzymes.XIV.Correspondence Between Magnetic Coupling Mode and Radical Coupling Mechanism in Hydroxylations with Methane Monooxygenase and Related Species2010
- Author(s)
  T.Saito, M.Shoji, H.Isobe, S.Yamanaka, Y.Kitagawa, S.Yamada, T.Kawakami, M.Okumura, K.Yamaguchi
- Journal Title
  
  INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
  
  Volume: 110 Pages: 2955-2981
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350070
[Journal Article] Sequence-Dependent Proton-Transfer Reaction in Stacked GC Pair III : The Influence of Proton Transfer to Conductivity2010
- Author(s)
  Y.Nakanishi, T.Matsui, Y.Shigeta, Y.Kitagawa, T.Saito, Y.Kataoka, T.Kawakami, M.Okumura, K.Yamaguchi
- Journal Title
  
  INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
  
  Volume: 110 Pages: 2221-2230
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350070
[Journal Article] UNO- and ULO-MRCC(Mk), AP-UCC and AP-UBD Approaches to Diradical Systems2010
- Author(s)
  S.Nishihara, S.Yamanaka, T.Saito, Y.Kitagawa, T.Kawakami, M.Okumura, K.Kitagawa
- Journal Title
  
  INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
  
  Volume: 110 Pages: 3015-3026
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350070
[Journal Article] Development of Approximately Spin Projected Energy Derivatives for Biradical Systems2010
- Author(s)
  Y.Kitagawa, T.Kawakami, M.Okumura, 他4名
- Journal Title
  
  INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
  
  Volume: 110 Pages: 3053-3060
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350070
[Journal Article] Which hybrid GGA DFT is suitable for Cu202 systems if the spin contamination error is removed?2010
- Author(s)
  T.Saito, Y.Kataoka, Y.Nakanishi, M.Okumura, K.Yamaguchi, et al
- Journal Title
  
  Chem.Phys.
  
  Volume: 368 Pages: 1-6
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] MRCC, APUCC and APUBD Calculations of Didehydropolyene Diradicals, The Nature of Through-Bond Effective Exchange Integrals for Diradicals2010
- Author(s)
  S, Nishihara, T. Saito, S. Yamanaka, Y. Kitagawa, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  Mol. Phys
  
  Volume: 19 Pages: 2559-2578
- DOI
  10.1155/2010/908132
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Symmetry and Broken-Symmetry in molecular Orbital descriptions of unstable molecules. 3. The nature of Chemical bonds of spin frustrated systems2010
- Author(s)
  T. Kawakami, R. Takeda, S. Nishihara, T. Saito, M. Shoji, S. Yamada, S. Yamanaka, Y. Kitagawa, M. Okumura, K. Yamaguchi
- Journal Title
  
  J.Phys.Chem.A 113
  
  Pages: 15281-15297
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350070
[Journal Article] MkMRCC, APUCC and APUBD approaches to 1, n-didehydropolyene diradicals : the nature of through-bond exchange interactions2010
- Author(s)
  S.Nishihara, T.Saito, S.Yamanaka, Y.Kitagawa, T.Kawakami, M.Okumura, K.Yamaguchi
- Journal Title
  
  MOLECULAR PHYSICS
  
  Volume: 108 Pages: 2559-2578
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350070
[Journal Article] Spin Contamination Error in Optimized Geometry of Singlet Carbene ((1)A(1)) by Broken-Symmetry Method2010
- Author(s)
  Y.Kitagawa, T.Saito, Y.Nakanishi, Y.Kataoka, T.Matsui, T.Kawakami, M.Okumura, K.Yamaguchi
- Journal Title
  
  JOURNAL OF PHYSICAL CHEMISTRY A
  
  Volume: 113 Pages: 15041-15046
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350070
[Journal Article] Development of approximately spin projected energy derivatives for biradical systems2010
- Author(s)
  Y. Kitagawa, T. Saito, Y. Nakanishi, Y. Kataoka, T. Matsui, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  Int.J.Quant.Chem. 110
  
  Pages: 3053-3060
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350070
[Journal Article] Symmetry and Broken-Symmetry in Molecular Orbital Descriptions of Unstable Molecules.3.The Nature of Chemical Bonds of Spin Frustrated Systems2010
- Author(s)
  T.Kawakami, R.Takeda, S.Nishihara, T.Saito, M.Shoji, S.Yamada, S.Yamanaka, Y.Kitagawa, M.Okumura, K.Yamaguchi
- Journal Title
  
  JOURNAL OF PHYSICAL CHEMISTRY A
  
  Volume: 113 Pages: 15281-15297
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350070
[Journal Article] Theoretical calculations of magnetic properties of the alpha-, beta-, gamma- and delta-phases of p-NPNN2009
- Author(s)
  M. Okumura, Y. Nishimura, Y. Kitagawa, T. Kawakami, K. Yamaguchi
- Journal Title
  
  Polyhedron 28
  
  Pages: 1768-1775
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350070
[Journal Article] Theoretical studies on magnetic interactions between Cu (II) ions in hydroxypyridone nucleobases2009
- Author(s)
  Y. Nakanishi, Y. Kitagawa, Y. Shigeta, T. Saito, T. Matsui, H. Miyachi, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  Polyhedron 28
  
  Pages: 1714-1717
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350070
[Journal Article] Theoretical investigation of the interaction between oxygen molecules and small Au clusters using approximately spin-projected geometry optimization (AP-opt) method2009
- Author(s)
  M.Okumura
- Journal Title
  
  Catalysis Today 143
  
  Pages: 282-285
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20038036
[Journal Article] Theoretical calculations of the pressure effect for the β-phase of p-NPNN2009
- Author(s)
  M.Okumura, K.Yamaguchi, et al.
- Journal Title
  
  Polyhedron 28
  
  Pages: 1898-1902
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Symmetry and Broken Symmetry in Molecular Orbital Descriptions of Unstable Molecules 3.The Nature of Chemical Bonds of Spin Frustrated Systems2009
- Author(s)
  T. Kawakami, R. Takeda, S. Nishihara, S. Yamanaka, T. Saito, M. Shoji, S. Yamada, Y. Kitagawa, M. Okumura, K. Yamaguchi
- Journal Title
  
  J. Phys. Chem
  
  Volume: A113 Issue: 52 Pages: 15281-15297
- DOI
  10.1021/jp905991r
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Theoretical calculations of magnetic properties of the α-, β, γ and δ-phases of p-NPNN2009
- Author(s)
  M.Okumura, K.Yamaguchi, et al.
- Journal Title
  
  Polyhedron 28
  
  Pages: 1768-1775
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Theoretical calculations of the pressure effect for the beta-phase p-NPNN2009
- Author(s)
  M.Okumura
- Journal Title
  
  Polyhedron 28
  
  Pages: 1898-1902
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350070
[Journal Article] Theoretical studies on magnetic interactions between Cu(II) ions in salen nucleobases2009
- Author(s)
  Y. Nakanishi, Y. Kitagawa, Y. Shigeta, T. Saito, T. Matsui, H. Miyachi, T. Kawakami, M. Okumura, Y. Kitagawa
- Journal Title
  
  Polyhedron 28
  
  Pages: 1945-1949
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350070
[Journal Article] Resonating Coupled-Cluster CI Approach to Ion-Radical Systems : Comparison with the unrestricted Coupled-Cluster Approach2009
- Author(s)
  S. Yamanaka, S. Nishihara, K. Nakata, Y. Yonezawa, M. Okumura, T. Takada, H. Nakamura, K. Yamaguchi
- Journal Title
  
  Int. J. Quant. Chem
  
  Volume: 109 Issue: 15 Pages: 3811-3818
- DOI
  10.1002/qua.22441
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] クラスター触媒の電子状態の理論的研究2009
- Author(s)
  奥村光隆
- Journal Title
  
  生産と技術 61
  
  Pages: 1-4
- NAID
  40016883800
- Data Source
  KAKENHI-PROJECT-20037048
[Journal Article] Theoretical studies on effects of hydrogen bonds attaching to cysteine ligands on 4Fe-4S clusters2009
- Author(s)
  Y. Kitagawa, M. Shoji, T. Saito, Y. Nakanishi, K. Koizumi, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  Int.J.Quant.Chem. 108
  
  Pages: 2881-2887
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350070
[Journal Article] Theoretical calculations of magnetic properties of the alpha-, beta-, gamma-and delta-phases of p-NPNN2009
- Author(s)
  M.Okumura
- Journal Title
  
  Polyhedron 28
  
  Pages: 1768-1775
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350070
[Journal Article] Quantum dynamic simulations for single molecular magnets using anisotropic spin models2009
- Author(s)
  T. Kawakami, H. Nitta, M. Takahata, M. Shoji, Y. Kitagawa, M. Nakano, M. Okumura, K. Yamaguchi
- Journal Title
  
  Polyhedron 28
  
  Pages: 2092-2096
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350070
[Journal Article] Symmetry and Broken-Symmetry in Molecular Orbital Descriptions of Unstable Molecules. 3. The Nature Bonds of Spin Frustrated Systems2009
- Author(s)
  T. Kawakami, Y. Kitagawa (8番), M. Okumura (9番), 他7名
- Journal Title
  
  J. Phys. Chem. A 113
  
  Pages: 15281-15297
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350070
[Journal Article] 計算機シミュレーションによる物質設計2009
- Author(s)
  奥村光隆
- Journal Title
  
  東海化学工業会会報 262
  
  Pages: 9-13
- Data Source
  KAKENHI-PROJECT-20037048
[Journal Article] Theoretical investigation of the interaction between oxygen molecules and small Au clusters using approximately spin-projected geometry optimization (AP-opt) method2009
- Author(s)
  M.Okumura
- Journal Title
  
  Catalysis Today 143
  
  Pages: 282-285
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20037048
[Journal Article] Transition State Optimization Based on Approximate Spin-projected(AP) method2009
- Author(s)
  T. Saito, S. Nishihara, Y. Kataoka, Y. Nakanishi, T. Matsui, Y. Kitagawa, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  Chem. Phys. Lett
  
  Volume: 483 Pages: 168-171
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] DFT Study for the Heterojunction Effect in the Precious Metal Clusters2008
- Author(s)
  M. Okumura
- Journal Title
  
  Mt. J Quant. Chem 108
  
  Pages: 2888-2895
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20037048
[Journal Article] Theoretical Calculations of the Characteristics of Precious Metal Clusters2008
- Author(s)
  M. Okumura
- Journal Title
  
  AIP conf. Proc. 1046
  
  Pages: 28-31
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20037048
[Journal Article] Theoretical Calculations of the Characteristics of Precious Metal Clusters2008
- Author(s)
  M. Okumura
- Journal Title
  
  AIP conf. Proc. 1046
  
  Pages: 28-31
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20038036
[Journal Article] Theoretical investigation of the hetero-junction effect in PVP-stabilized Au-13 clusters. The role of PVP in their catalytic activities2008
- Author(s)
  M. Okumura
- Journal Title
  
  Chem. Phys. Lett. 459
  
  Pages: 133-136
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20037048
[Journal Article] DFT studies of the characteristics of Pd-Pt core-shell clusters2008
- Author(s)
  M. Okumura
- Journal Title
  
  Res. Chem. Inter 34
  
  Pages: 737-742
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20037048
[Journal Article] Theoretical studies of magnetic interaction of organic □-radicals on gold cluster surface2007
- Author(s)
  M. Okumura
- Journal Title
  
  Polyhedron 26
  
  Pages: 2179-2182
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350070
[Journal Article] A GSO-HDFT study of noncollinear spin structures of [2Fe-2S] cluster2007
- Author(s)
  M. shoji, K. Koizumi, R. Takeda, Y. Kitagawa, S. Yamanaka, M. Okumura, K. Yamaguchi
- Journal Title
  
  Polyhedron 26
  
  Pages: 2335-2341
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350070
[Journal Article] Theoretical studies of magnetic interaction of organic pi-radicals on gold surface2007
- Author(s)
  M. Okumura, Y. kitagawa, T. Kawakami, K. yamaguchi
- Journal Title
  
  Polyhedron 26
  
  Pages: 2179-2182
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350070
[Journal Article] Ab initio studies on the zero-field splitting parameters of manganese porphyrin complexes2007
- Author(s)
  R. Takeda, K. Koizumi, M. Shoji, H. Nitta, S. Yamanaka, M. Okumura, K. Yamaguchi
- Journal Title
  
  Polyhedron 26
  
  Pages: 2309-2312
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350070
[Journal Article] DFT studies of interaction of Ir cluster with 02, CO and NO2006
- Author(s)
  M.Okumura
- Journal Title
  
  Catal. Today 111
  
  Pages: 311-315
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-16350011
[Journal Article] DFT studies of interactin of Ir cluster with O2,CO and NO2006
- Author(s)
  M.Okumura
- Journal Title
  
  Catal.Today 111
  
  Pages: 311-315
- Data Source
  KAKENHI-PROJECT-16350011
[Journal Article] DFT studies of interaction of Ir cluster with 0_2, CO and NO2006
- Author(s)
  M.Okumura
- Journal Title
  
  Catalysis Today 111
  
  Pages: 311-315
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-16350011
[Journal Article] Three-dimensional mesoporous titanosilicates prepared by modified sol-gel method : Ideal gold catalyst supports for enhanced propene epoxidation2005
- Author(s)
  AK.Shinha, M.Okumura, et al.
- Journal Title
  
  JOURNAL OF PHYSICAL CHEMISTRY B 109
  
  Pages: 3956-3965
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-16350011
[Journal Article] Mechanistic insights in charge-transfer-induced luminescence of 1,2-dioxetanones with a substituent of low oxidation potential2005
- Author(s)
  H.Isobe, M.Okumura, et al.
- Journal Title
  
  J. Am. Chem. Soc. 127
  
  Pages: 8667-8679
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-16350011
[Journal Article] Theoretical studies of magnetic interaction in organic π-radical and Gold cluster hybrid systems2005
- Author(s)
  M.Okumura
- Journal Title
  
  Polyhedron 24
  
  Pages: 2330-2336
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-16350011
[Journal Article] _2005
- Author(s)
  M.Okumura
- Journal Title
  
  Applied Catalysis A, 291
  
  Pages: 37-44
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-16350011
[Journal Article] Chemical bonding, less screening, and Hund's rule revisited2005
- Author(s)
  S.Yamanaka, M.Okumura, et al.
- Journal Title
  
  Int.J.Quant.Chem. 105
  
  Pages: 687-700
- Data Source
  KAKENHI-PROJECT-16350011
[Journal Article] TEM observation of gold nanoparticles deposited on cerium oxid2005
- Author(s)
  T.Akita, M.Okumura, et al.
- Journal Title
  
  Journal of Material Science 40
  
  Pages: 3101-3106
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-16350011
[Journal Article] Chemical bonding, less screening, and Hund's rule revisited2005
- Author(s)
  S.Yamanaka, M.Okumura, et al.
- Journal Title
  
  Int. J. Quant. Chem. 105
  
  Pages: 687-700
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-16350011
[Journal Article] Mechanistic insights in charge-transfer-induced luminescence of 1,2-dioxetanones with a substituent of low oxidation potential2005
- Author(s)
  H.Isobe, M.Okumura, et al.
- Journal Title
  
  J.Am.Chem.Soc. 127
  
  Pages: 8667-8679
- Data Source
  KAKENHI-PROJECT-16350011
[Journal Article] The interaction of neutral and charged Au clusters with O_2,CO and H_22005
- Author(s)
  M.Okumura
- Journal Title
  
  Applied Catalysis A 291
  
  Pages: 37-44
- Data Source
  KAKENHI-PROJECT-16350011
[Journal Article] The interaction of neutral and charged Au clusters with O_2, CO and H_22005
- Author(s)
  M.Okumura
- Journal Title
  
  Applied Catalysis A 291
  
  Pages: 37-44
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-16350011
[Journal Article] Theoretical studies of magnetic interaction in π-radical thiol and Gold hybrid systems2005
- Author(s)
  M.Okumura
- Journal Title
  
  Synthetic Metals 154
  
  Pages: 313-316
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-16350011
[Journal Article] Vapor-phase epoxidation of propylene using H_2/O_2 mixture over gold catalysts supported on non-porous and mesoporous titania-silica : effect of preparation conditions and pretreatments prior to reaction2004
- Author(s)
  C.Qui, M.Okumura et al.
- Journal Title
  
  Applied Catalysis A : General 263
  
  Pages: 19-26
- Data Source
  KAKENHI-PROJECT-16350011
[Journal Article] Effect of Impurity and Pretreatment Conditions on the Catalytic Activity of Au Powder for CO Oxidation2004
- Author(s)
  Y.Iizuka, M.Okumura et al.
- Journal Title
  
  Catal. Lett. 97
  
  Pages: 203-208
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-16350011
[Journal Article] Vapor-phase epoxidation of propylene using H_2/O_2 mixture over gold catalysts supported on non-porous and mesoporous titania-silica : effect of preparation conditions and pretreatments prior to reaction2004
- Author(s)
  C.Qi, M.Okumura et al.
- Journal Title
  
  Applied Catalysis A : General 263
  
  Pages: 19-26
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-16350011
[Journal Article] Theory of chemical bonds in metalloenzymes I : Analytical and hybrid-DFT studies on oxo and hydroxo diiron cores2004
- Author(s)
  M.Shoji, M.Okumura et al.
- Journal Title
  
  Int. J. Quant. Chem. 100
  
  Pages: 887-906
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-16350011
[Journal Article] Kodansha Scientific2004
- Author(s)
  M.Okumura
- Journal Title
  
  Bussei Ryoushikagaku nyumon
  
  Pages: 288-288
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-16350011
[Journal Article] Effect of Impurity and Pretreatment Conditions on the Catalytic Activity of Au Powder for CO Oxidation2004
- Author(s)
  Y.Iizuka, M.Okumura et al.
- Journal Title
  
  Catal.Lett. 97
  
  Pages: 203-208
- Data Source
  KAKENHI-PROJECT-16350011
[Journal Article] Structural analyses by TEM of iridium deposited on TiO_2 powder and rutile single crystal2004
- Author(s)
  T.Akita, M.Okumura et al.
- Journal Title
  
  J. Electron Microscopy 53
  
  Pages: 29-35
- NAID
  10012715892
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-16350011
[Journal Article] Structural analyses by TEM of iridium deposited on TiO_2 powder and rutile single crystal2004
- Author(s)
  T.Akita, M.Okumura et al.
- Journal Title
  
  J. Electron Microsc 53
  
  Pages: 29-35
- NAID
  10012715892
- Data Source
  KAKENHI-PROJECT-16350011
[Journal Article] Theoretical studies on effective exchange integrals by using spin correlation function analysis and magnetic effective density functional (MEDF) method2004
- Author(s)
  Y.Kitagawa, M.Okumura et al.
- Journal Title
  
  Int.Quant.Chem 100
  
  Pages: 927-936
- Data Source
  KAKENHI-PROJECT-16350011
[Journal Article] Local barrier height of Ir/TiO_2 model catalysts2004
- Author(s)
  Y.Maeda, M.Okumura et al.
- Journal Title
  
  Jpn. J. Appl. Phys. 43
  
  Pages: 4595-4598
- NAID
  10013431574
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-16350011
[Journal Article] Theory of chemical bonds in metalloenzymes I : Analytical and hybrid-DFT studies on oxo and hydroxo diiron cores2004
- Author(s)
  M.Shoji, M.Okumura et al.
- Journal Title
  
  Int.J.Quant.Chem. 100
  
  Pages: 887-906
- Data Source
  KAKENHI-PROJECT-16350011
[Journal Article] Local barrier height of Ir/TiO_2 model catalysts2004
- Author(s)
  Y.Maeda, M.Okumura et al.
- Journal Title
  
  Jpn.J.Appl.Phys. 43
  
  Pages: 4595-4598
- NAID
  10013431574
- Data Source
  KAKENHI-PROJECT-16350011
[Journal Article] Theoretical studies on effective exchange integrals by using spin correlation function analysis and magnetic effective density functional (MEDF)2004
- Author(s)
  Y.Kitagawa, M.Okumura et al.
- Journal Title
  
  Int. Quant. Chem. 100
  
  Pages: 927-936
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-16350011
[Journal Article] DFT studies of the characteristics of Pd-Pt core/shell type clusters
- Author(s)
  M., Okumura
- Journal Title
  
  Research on Chemical Intermediates (印刷中)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19028040
[Journal Article] Theoretical studies of magnetic interaction of organic π-radicals on gold cluster surface
- Author(s)
  M.Okumura
- Journal Title
  
  Polyhedron (in press)
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-16350011
[Journal Article] Theoretical studies of magnetic interaction of organic π-radicals on gold cluster surface
- Author(s)
  M.Okumura
- Journal Title
  
  Polyhedron (in press)
- Data Source
  KAKENHI-PROJECT-16350011
[Journal Article] Theoretical studies of magnetic interaction of organic π-radicals on gold cluster surface
- Author(s)
  M.Okumura
- Journal Title
  
  Polyhedron (in press)
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-16350011
[Journal Article] Theoretical study of H2-0 and 02 adsorption on Au small clusters
- Author(s)
  M.Okumura
- Journal Title
  
  Gold Bulletin (in press)
- Data Source
  KAKENHI-PROJECT-16350011
[Journal Article] Theoretical Investigation for the Optical Properties of Diphosphine Protected Au8 Cluster Complexes
- Author(s)
  S. Hayashi, M. Okumura, Y. Kitagawa, T. Kawakami, S. Yamanaka
- Journal Title
  
  Chem. Lett
  
  Volume: (in press)
- Data Source
  KAKENHI-PROJECT-23350064
[Journal Article] Theoretical study of H2-O and 02 adsorption on Au small clusters
- Author(s)
  M.Okumura
- Journal Title
  
  Gold Bulletin (in press)
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-16350011
[Journal Article] Theoretical Calculations of the Characteristics of Precious Metal Clusters
- Author(s)
  M., Okumura
- Journal Title
  
  AIP proceedings of ICCMSE2007 (印刷中)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19028040
[Journal Article] Theoretical study of H_20 and 0_2 adsorption on Au small clusters
- Author(s)
  M.Okumura
- Journal Title
  
  Gold Bulletin (in press)
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-16350011
[Journal Article] Theoretical studies of magnetic interaction in organic π-radical and Gold cluster hybrid systems
- Author(s)
  M.Okumura
- Journal Title
  
  Polyhedron (印刷中)
- Data Source
  KAKENHI-PROJECT-16350011
[Journal Article] Theoretical studies of magnetic interaction in π-radical thiol and Gold hybrid systems
- Author(s)
  M.Okumura
- Journal Title
  
  Synthetic Metals (印刷中)
- Data Source
  KAKENHI-PROJECT-16350011
[Presentation] Au/ZnO触媒における水分子および表面の還元状態がCO酸化機構へもたらす影響に関する理論的研究2025
- Author(s)
  米森朋久・川上貴資・山中秀介・奥村光隆
- Organizer
  第135回触媒討論会
- Data Source
  KAKENHI-PROJECT-21K04994
[Presentation] 貴金属担持酸化チタン光触媒を用いた第一級アミン合成に関する理論的研究2025
- Author(s)
  鳥屋尾太樹・藤井一磨・川上貴資・山中秀介・奥村光隆
- Organizer
  第135回触媒討論会
- Data Source
  KAKENHI-PROJECT-22H00274
[Presentation] 貴金属担持酸化チタン光触媒を用いた第一級アミン合成に関する理論的研究2025
- Author(s)
  鳥屋尾太樹・藤井一磨・川上貴資・山中秀介・奥村光隆
- Organizer
  第135回触媒討論会
- Data Source
  KAKENHI-PROJECT-21K04994
[Presentation] Au担持LaNiO3触媒を用いたアリルアルコール異性化反応の理論的研究2025
- Author(s)
  中山聖矢・石丸優樹・徳永信・奥村光隆
- Organizer
  第135回触媒討論会
- Data Source
  KAKENHI-PROJECT-21K04994
[Presentation] 表面の還元状態や水分子被覆がAu/ZnO触媒のCO酸化機構に与える影響に関する理論的研究2025
- Author(s)
  米森朋久・村山徹・川上貴資・山中秀介・奥村光隆
- Organizer
  日本化学会第105春季年会
- Data Source
  KAKENHI-PROJECT-21K04994
[Presentation] 酸化ジルコニウム担持金触媒を用いた3,4-DABE異性化反応における吸着酸素分子の影響に関する理論的検討2025
- Author(s)
  北川結貴・川上貴資・山中秀介・徳永信・奥村光隆
- Organizer
  第135回触媒討論会
- Data Source
  KAKENHI-PROJECT-21K04994
[Presentation] 金担持触媒を用いたプロピレンエポキシ化反応の担体依存性の理論的解析2025
- Author(s)
  濱田諭敬・川上貴資・山中秀介・奥村光隆
- Organizer
  第135回触媒討論会
- Data Source
  KAKENHI-PROJECT-21K04994
[Presentation] La2O3に担持された金クラスター触媒によるアリルアルコールの異性化についての理論的研究(2024
- Author(s)
  中山聖矢・石丸優樹・徳永信・奥村光隆
- Organizer
  第133回触媒討論会
- Data Source
  KAKENHI-PROJECT-21K04994
[Presentation] 金担持チタノシリケート触媒モデル上でのプロピレンエポキシ化と競合する水素化反応の理論的研究2024
- Author(s)
  濱田諭敬・石丸優樹・川上貴資・山中秀介・奥村光隆
- Organizer
  第133回触媒討論会
- Data Source
  KAKENHI-PROJECT-21K04994
[Presentation] La2O3上に担持した金触媒によるアリル型アルコールのカルボニル化合物への異性化に関する理論的研究2024
- Author(s)
  中山聖矢・石丸優樹・徳永信・奥村光隆
- Organizer
  第134回触媒討論会
- Data Source
  KAKENHI-PROJECT-21K04994
[Presentation] 金担持酸化ニッケル系触媒によるアリルアルコール異性化反応の理論的研究2024
- Author(s)
  石丸優樹・中山聖矢・徳永信・奥村光隆
- Organizer
  第134回触媒討論会
- Data Source
  KAKENHI-PROJECT-21K04994
[Presentation] ポリオキソメタレート上に担持した金ナノ粒子触媒によるCO酸化反応に関する理論的研究2024
- Author(s)
  米森朋久・村山徹・川上貴資・山中秀介・奥村光隆
- Organizer
  第134回触媒討論会
- Data Source
  KAKENHI-PROJECT-21K04994
[Presentation] Theoretical Study on TiOOH Production over Au/TiO2 Catalyst2024
- Author(s)
  Mitsutaka Okumura, Yasutaka Hamada
- Organizer
  The 8th Japan-Czech-Slovakia (JCS) International Symposium on Theoretical Chemistry
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-21K04994
[Presentation] 金触媒を用いたプロピレンエポキシ化反応の担体依存性に関する理論的研究(2024
- Author(s)
  濱田諭敬・川上貴資・山中秀介・奥村光隆
- Organizer
  第134回触媒討論会
- Data Source
  KAKENHI-PROJECT-21K04994
[Presentation] 金ナノ粒子担持ポリオキソメタレート触媒による低温CO酸化反応における水分子の影響に関する理論的研究2024
- Author(s)
  米森朋久・村山徹・川上貴資・山中秀介・奥村光隆
- Organizer
  第133回触媒討論会
- Data Source
  KAKENHI-PROJECT-21K04994
[Presentation] 貴金属担持光触媒を用いた第一級アミン合成に関する理論的研究2024
- Author(s)
  鳥屋尾太樹・大熊健太・川上貴資・山中秀介・奥村光隆
- Organizer
  第133回触媒討論会
- Data Source
  KAKENHI-PROJECT-21K04994
[Presentation] 貴金属担持光触媒を用いた第一級アミン合成に関する理論的研究2024
- Author(s)
  鳥屋尾太樹，大熊健太，川上貴資, 山中秀介, 奥村光隆
- Organizer
  第133回触媒討論会
- Data Source
  KAKENHI-PROJECT-22H00274
[Presentation] 貴金属担持酸化チタン光触媒を用いた第一級アミン合成に関する理論的研究2024
- Author(s)
  鳥屋尾太樹・川上貴資・山中秀介・奥村光隆
- Organizer
  第134回触媒討論会
- Data Source
  KAKENHI-PROJECT-22H00274
[Presentation] アリルエステル異性化反応における吸着酸素分子の影響2024
- Author(s)
  北川結貴・川上貴資・山中秀介・徳永信・奥村光隆
- Organizer
  第134回触媒討論会
- Data Source
  KAKENHI-PROJECT-21K04994
[Presentation] 貴金属担持酸化チタン光触媒を用いた第一級アミン合成に関する理論的研究2024
- Author(s)
  鳥屋尾太樹・川上貴資・山中秀介・奥村光隆
- Organizer
  第134回触媒討論会
- Data Source
  KAKENHI-PROJECT-21K04994
[Presentation] Au担持NiO触媒を用いたアリルアルコール異性化反応に関する理論的研究2024
- Author(s)
  石丸優樹・中山聖矢・徳永信・奥村光隆
- Organizer
  第133回触媒討論会
- Data Source
  KAKENHI-PROJECT-21K04994
[Presentation] 白金担持酸化チタン光触媒を用いた第1級アミン合成に関する理論的研究2023
- Author(s)
  鳥屋尾太樹，大熊健太，川上貴資, 山中秀介, 奥村光隆
- Organizer
  第17回分子科学討論会
- Data Source
  KAKENHI-PROJECT-22H00274
[Presentation] 金担持触媒の接合界面における活性化機構の理論的研究2023
- Author(s)
  奥村光隆
- Organizer
  ESICBシンポジウム2023
- Invited
- Data Source
  KAKENHI-PROJECT-22H00274
[Presentation] チタノシリケート担持金触媒を用いたプロピレンエポキシ化反応に関する理論的研究2023
- Author(s)
  濱田諭敬、川上貴資、山中秀介、奥村光隆
- Organizer
  第131回触媒討論会
- Data Source
  KAKENHI-PROJECT-21K04994
[Presentation] 金担持酸化チタン触媒を用いた第一級アミン合成に関する理論的研究2023
- Author(s)
  大熊健太，鳥屋尾太樹，川上貴資，山中秀介，奥村光隆
- Organizer
  第17回分子科学討論会
- Data Source
  KAKENHI-PROJECT-21K04994
[Presentation] Au/ZnO界面における酸素欠陥効果に関する理論研究2023
- Author(s)
  米森朋久、奥村光隆
- Organizer
  日本科学界第103春季年会
- Data Source
  KAKENHI-PROJECT-21K04994
[Presentation] 金担持酸化チタン触媒を用いた第一級アミン合成に関する理論的研究2023
- Author(s)
  大熊健太，鳥屋尾太樹，川上貴資，山中秀介，奥村光隆
- Organizer
  第17回分子科学討論会
- Data Source
  KAKENHI-PROJECT-22H00274
[Presentation] ポリオキソメタレート上に担持した金ナノ粒子触媒によるCO酸化に関する理論研究2023
- Author(s)
  米森朋久、村山徹、奥村光隆
- Organizer
  第131回触媒討論会
- Data Source
  KAKENHI-PROJECT-21K04994
[Presentation] 白金担持酸化チタン光触媒を用いた第1級アミン合成に関する理論的研究2023
- Author(s)
  鳥屋尾太樹，大熊健太，川上貴資 , 山中秀介, 奥村光隆
- Organizer
  第17回分子科学討論会
- Data Source
  KAKENHI-PROJECT-21K04994
[Presentation] プロピレンエポキシ化反応における金担持チタノシリケート触媒のサイズ効果の検討2023
- Author(s)
  濱田諭敬，川上貴資，山中秀介，奥村光隆
- Organizer
  第17回分子科学討論会
- Data Source
  KAKENHI-PROJECT-21K04994
[Presentation] 多孔性ポリオキソメタレート担持金属触媒による活性酸素種の生成機構に関する理論研究2023
- Author(s)
  米森朋久，村山徹，川上貴資 , 山中秀介, 奥村光隆
- Organizer
  第17回分子科学討論会
- Data Source
  KAKENHI-PROJECT-21K04994
[Presentation] 金担持触媒の接合界面における活性化機構の理論的研究2023
- Author(s)
  奥村光隆
- Organizer
  ESICBシンポジウム2023
- Invited
- Data Source
  KAKENHI-PROJECT-21K04994
[Presentation] Auナノクラスター触媒のソフトルイス酸的挙動2022
- Author(s)
  吉田光結、奥村光隆
- Organizer
  第130回触媒討論会
- Data Source
  KAKENHI-PROJECT-21K04994
[Presentation] Au/NiO触媒上でのアリルアルコール異性化反応に関する理論的研究2022
- Author(s)
  藤丸航志、山中秀介、川上貴資、徳永信、奥村光隆
- Organizer
  第130回触媒討論会
- Data Source
  KAKENHI-PROJECT-21K04994
[Presentation] 金担持酸化チタン触媒を用いた第一級アミン合成に関する理論的研究2022
- Author(s)
  大熊健太，奥村光隆
- Organizer
  第131回触媒討論会
- Data Source
  KAKENHI-PROJECT-22H00274
[Presentation] チタノシリケート担持金触媒を用いたプロピレン選択酸化反応に関する理論的研究2022
- Author(s)
  濱田諭敬、川上貴資、山中秀介、奥村光隆
- Organizer
  第130回触媒討論会
- Data Source
  KAKENHI-PROJECT-21K04994
[Presentation] Effect of ceria and zirconia supports on NO reduction over platinum-groupmetal catalysts: A DFT study with comparative experiments2021
- Author(s)
  H. Koga, M. Okumura
- Organizer
  MRM2021
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-21K04994
[Presentation] Auナノクラスター触媒のソフトルイス酸的挙動2021
- Author(s)
  吉田光結、奥村光隆
- Organizer
  第128回触媒討論会
- Data Source
  KAKENHI-PROJECT-21K04994
[Presentation] 脱硝触媒探索に向けた理論的研究ー接合界面の重要性2021
- Author(s)
  奥村光隆
- Organizer
  第128回触媒討論会
- Invited
- Data Source
  KAKENHI-PROJECT-21K04994
[Presentation] Theoretical study for the hetero-junction effect of nano cluster catalysts2021
- Author(s)
  奥村光隆
- Organizer
  Pacifichem2021
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-21K04994
[Presentation] Au/NiO触媒上でのアリルアルコールの異性化反応に関する理論的研究2021
- Author(s)
  藤丸　航志、奥村　光隆、多田　幸平、徳永　信
- Organizer
  応物関西支部講演会
- Data Source
  KAKENHI-PROJECT-21K04994
[Presentation] プロピレンのエポキシ化におけるAu/ZrO2触媒の性質2021
- Author(s)
  其浦文香、林亮秀、安渡佳典、古賀裕明、奥村光隆
- Organizer
  第128回触媒討論会
- Data Source
  KAKENHI-PROJECT-21K04994
[Presentation] 酸化チタン担持金触媒を用いたプロピレンの酸化における酸素欠損の効果に関する理論的研究2020
- Author(s)
  三嶋夕稀・林哲也・古賀裕明・林亮秀・安渡佳典・川上貴資・山中秀介・奥村光隆
- Organizer
  第125回触媒討論会
- Data Source
  KAKENHI-PROJECT-17K05752
[Presentation] 酸化チタン担持金触媒を用いたプロピレンの酸化における酸素欠損の効果に関する理論的研究（ポスター）2020
- Author(s)
  三嶋夕稀・林哲也・古賀裕明・林亮秀・安渡佳典・川上貴資・山中秀介・奥村光隆
- Organizer
  第125回触媒討論会
- Data Source
  KAKENHI-PROJECT-17K05752
[Presentation] 不均一系触媒のハイスループット設計へ向けた新規な DFT 計算モデル自動最適化法の提案2020
- Author(s)
  丸山智大・多田幸平・大成仁太・北川甲コリン・川上貴資・山中秀介・奥村光隆
- Organizer
  第125回触媒討論会
- Data Source
  KAKENHI-PROJECT-17K05752
[Presentation] Au-Ni 触媒のヘテロ接合効果に関する理論的研究2019
- Author(s)
  安渡佳典、林亮秀、川上貴資、山中秀介、石田玉青、徳永信、奥村光隆
- Organizer
  第123回触媒討論会
- Data Source
  KAKENHI-PROJECT-17K05752
[Presentation] Au-Ni触媒のヘテロ接合効果に関する理論的研究2019
- Author(s)
  安渡佳典・林亮秀・川上貴資・山中秀介・石田玉青・徳永信・奥村光隆
- Organizer
  第124回触媒討論会
- Data Source
  KAKENHI-PROJECT-17K05752
[Presentation] 貴金属担持触媒のルイス酸的挙動に関する理論的研究2019
- Author(s)
  信藤紘樹・林亮秀・安渡佳典・林哲矢・川上貴資・山中秀介・奥村光隆
- Organizer
  第124回触媒討論会
- Data Source
  KAKENHI-PROJECT-17K05752
[Presentation] 貴金属担持触媒のソフトルイス酸的挙動に関する理論的研究2019
- Author(s)
  信藤紘樹、林哲矢、林亮秀、安渡佳典、川上貴資、山中秀介、奥村光隆
- Organizer
  第123回触媒討論会
- Data Source
  KAKENHI-PROJECT-17K05752
[Presentation] パラジウムクラスターによる末端アルケンのアセトキシ化反応についての理論的研究2019
- Author(s)
  三橋龍馬・林亮秀・安渡佳典・川上貴資・山中秀介・徳永信・奥村光隆
- Organizer
  第124回触媒討論会
- Data Source
  KAKENHI-PROJECT-17K05752
[Presentation] Au-Ni 触媒のヘテロ接合効果に関する理論的研究2018
- Author(s)
  安渡佳典、林亮秀、川上貴資、山中秀介、石田玉青、徳永信、奥村光隆
- Organizer
  第122回触媒討論会
- Data Source
  KAKENHI-PROJECT-17K05752
[Presentation] Theoretical Study for Catalysis by Au NCs2018
- Author(s)
  奥村光隆
- Organizer
  Asiannano2018
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17K05752
[Presentation] Theoretical study for the hetro-junction effect of Au catalysts2018
- Author(s)
  奥村光隆
- Organizer
  ICPAC2018
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17K05752
[Presentation] 金担持触媒のソフトルイス酸的挙動に関する理論的研究2018
- Author(s)
  信藤紘樹、林哲矢、林亮秀、安渡佳典、川上貴資、山中秀介、奥村光隆
- Organizer
  第122回触媒討論会
- Data Source
  KAKENHI-PROJECT-17K05752
[Presentation] ヘテロ接合界面を用いた触媒機能発現に関する理論的研究2017
- Author(s)
  奥村光隆
- Organizer
  第120回触媒討論会
- Invited
- Data Source
  KAKENHI-PROJECT-17K05752
[Presentation] ポリマー固定化金ナノクラスター触媒の小僧と活性相関に対する理論的研究2017
- Author(s)
  安渡佳典、林亮秀、川上貴資、山中秀介、奥村光隆
- Organizer
  第11回分子化学討論会
- Data Source
  KAKENHI-PROJECT-17K05752
[Presentation] Theoretical investigation for Catalysis by Gold2017
- Author(s)
  奥村光隆
- Organizer
  香港大学大阪大学ジョイントシンポジウム
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17K05752
[Presentation] 金属酸化物/金属逆接合におけるNO-CO反応の密度汎関数法による検討2017
- Author(s)
  古賀裕明、多田幸平、林亮秀、安渡佳典、奥村光隆
- Organizer
  第120回触媒討論会
- Data Source
  KAKENHI-PROJECT-17K05752
[Presentation] Theoretical Investigation of the catalytic activities for Au cluster catalysts2017
- Author(s)
  奥村光隆
- Organizer
  GratamaWorkshop2017
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17K05752
[Presentation] Catalysis by Au Nanoclusters: Interplay of Theoretical Calculations and Experiments2017
- Author(s)
  奥村光隆
- Organizer
  AWEST2017
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17K05752
[Presentation] 金ナノクラスター触媒におけるアリルアルコールの異性化反応に関する理論的研究2017
- Author(s)
  奥村光隆,林亮秀,安渡佳典,石田玉青,村山美乃,徳永信
- Organizer
  第121回触媒討論会
- Data Source
  KAKENHI-PROJECT-17K05752
[Presentation] 金クラスター上でのアリルアルコール異性化反応の理論的研究2014
- Author(s)
  奥村光隆
- Organizer
  第113回触媒討論会
- Place of Presentation
  ロワジールホテル豊橋
- Data Source
  KAKENHI-PROJECT-23350064
[Presentation] 計算科学からみたAu担持触媒2014
- Author(s)
  奥村光隆
- Organizer
  触媒学会表面化学と触媒設計の融合研究会
- Place of Presentation
  東京大学
- Invited
- Data Source
  KAKENHI-PROJECT-23350064
[Presentation] 理論計算によるナノクラスター触媒の触媒特性解明2013
- Author(s)
  奥村光隆
- Organizer
  触媒・電池材料元素戦略研究拠点第2回公開シンポジウム
- Place of Presentation
  京都大学桂キャンパス
- Invited
- Data Source
  KAKENHI-PROJECT-23350064
[Presentation] 触媒設計のための量子化学2013
- Author(s)
  奥村光隆
- Organizer
  第 23 回キャラクタリゼーション講習会
- Place of Presentation
  九州大学筑紫キャンパス
- Invited
- Data Source
  KAKENHI-PROJECT-23350064
[Presentation] 理論計算による貴金属クラスター触媒の機能解明を目指して2013
- Author(s)
  奥村光隆
- Organizer
  触媒討論会
- Place of Presentation
  秋田大学
- Data Source
  KAKENHI-PROJECT-23350064
[Presentation] 理論計算によるナノクラスター触媒の触媒特性解明2013
- Author(s)
  奥村光隆
- Organizer
  触媒・電池材料元素戦略研究拠点第二回公開シンポジウム
- Place of Presentation
  京都大学桂キャンパス
- Year and Date
  2013-03-18
- Data Source
  KAKENHI-PROJECT-23350064
[Presentation] 理論計算による貴金属クラスター触媒の機能解明を目指して2013
- Author(s)
  奥村光隆
- Organizer
  第112回触媒討論会
- Place of Presentation
  秋田大学
- Invited
- Data Source
  KAKENHI-PROJECT-23350064
[Presentation] Theoretical Investigation of the charactristics of Polymer Stabilized Gold Cluster2013
- Author(s)
  奥村光隆
- Organizer
  Gold 2012
- Place of Presentation
  新宿京王プラザホテル
- Data Source
  KAKENHI-PROJECT-23350064
[Presentation] 高分子保護金触媒によるアルコール酸化反応の理論的研究2012
- Author(s)
  奥村光隆
- Organizer
  触媒討論会
- Place of Presentation
  九州大学伊都キャンパス
- Data Source
  KAKENHI-PROJECT-23350064
[Presentation] Theoretical Investigation of the Characteristics of Polymer Stabilized Gold Clusters2012
- Author(s)
  M.Okumura
- Organizer
  GOLD2012
- Place of Presentation
  新宿京王プラザホテル
- Data Source
  KAKENHI-PROJECT-23350064
[Presentation] Theoretical investigation of the hetero-junction effect in polymer stabilized precious metal clsuters2012
- Author(s)
  奥村光隆
- Organizer
  GRI Symposium III on Cluster Science
- Place of Presentation
  トヨタコンポン研(愛知)(招待講演)
- Year and Date
  2012-02-08
- Data Source
  KAKENHI-PROJECT-23350064
[Presentation] Theoretical investigation of the hetero-junction effect in polymer stabilized precious metal clsuters2012
- Author(s)
  奥村光隆
- Organizer
  GRI Symposium III on Cluster Science
- Place of Presentation
  トヨタコンポン研(愛知)
- Year and Date
  2012-02-08
- Data Source
  KAKENHI-PROJECT-23350064
[Presentation] DFT Calculations for the Hetero-Junction Effect for Precious Metal Cluster catalysts2011
- Author(s)
  奥村光隆
- Place of Presentation
  石川県立美術館(石川県)
- Year and Date
  2011-09-09
- Data Source
  KAKENHI-PROJECT-23350064
[Presentation] Theoretical investigation for the stability of the Concave-Bound Cyclopentadienyl Iron Complex of Sumanene2011
- Author(s)
  奥村光隆
- Organizer
  ISTCP-VII
- Place of Presentation
  早稲田大学(東京都)
- Year and Date
  2011-09-06
- Data Source
  KAKENHI-PROJECT-23350064
[Presentation] Theoreitcal Calculations for the Hetero-Junction Effect for Precious Metal Cluster catalysts2011
- Author(s)
  奥村光隆
- Organizer
  ICCMSE-2011
- Place of Presentation
  G-Hotel Halkidiki(ギリシャ)
- Year and Date
  2011-10-07
- Data Source
  KAKENHI-PROJECT-23350064
[Presentation] Theoretical investigation for the stability of the Concave-Bound Cyclopentadienyl Iron Complex of Sumanene2011
- Author(s)
  奥村光隆
- Organizer
  ISTCP-VII
- Place of Presentation
  早稲田大学(東京都)(招待講演)
- Year and Date
  2011-09-06
- Data Source
  KAKENHI-PROJECT-23350064
[Presentation] DFT Calculations for the Hetero-Junction Effect for Precious Metal Cluster catalysts2011
- Author(s)
  奥村光隆
- Organizer
  QSCP-XVI
- Place of Presentation
  石川県立美術館(石川県)(招待講演)
- Year and Date
  2011-09-09
- Data Source
  KAKENHI-PROJECT-23350064
[Presentation] 擬縮重多電子系に対する理論計算-実在系へのアプローチ-2010
- Author(s)
  奥村光隆
- Organizer
  シンポジウム「電子状態の新機軸」
- Place of Presentation
  分子科学研究所
- Year and Date
  2010-08-09
- Data Source
  KAKENHI-PROJECT-19350070
[Presentation] 近似スピン射影post-UHF法の1,3-双極子付加環化反応への適用2010
- Author(s)
  斎藤徹、北河康隆、奥村光隆
- Organizer
  分子科学討論会
- Place of Presentation
  大阪大学
- Year and Date
  2010-09-16
- Data Source
  KAKENHI-PROJECT-19350070
[Presentation] グラフェンへの酸素分子の吸着に関する理論的研究2010
- Author(s)
  木下啓二、川上貴資、奥村光隆
- Organizer
  分子科学討論会
- Place of Presentation
  大阪大学
- Year and Date
  2010-09-16
- Data Source
  KAKENHI-PROJECT-19350070
[Presentation] 弾性散乱グリーン関数法による電気伝導計算の開殻系へ応用2010
- Author(s)
  中西康之、北河康隆、奥村光隆
- Organizer
  分子科学討論会
- Place of Presentation
  大阪大学
- Year and Date
  2010-09-15
- Data Source
  KAKENHI-PROJECT-19350070
[Presentation] Theoretical investigation of the heterojunciton effect in polymer stabilized precious metal clusters2010
- Author(s)
  M.Okumura
- Organizer
  13th International Conference on Theoretical Aspects of Catalysis
- Place of Presentation
  松島(宮城県)
- Year and Date
  2010-06-25
- Data Source
  KAKENHI-PROJECT-19350070
[Presentation] 擬縮重多電子系に対する理論計算-実在系へのアプローチ-2010
- Author(s)
  奥村光隆
- Organizer
  シンポジウム「電子状態理論の新機軸」
- Place of Presentation
  分子科学研究所(愛知県)(招待講演)
- Year and Date
  2010-08-09
- Data Source
  KAKENHI-PROJECT-19350070
[Presentation] 貴金属超微粒子の特性と接合効果2009
- Author(s)
  奥村光隆
- Organizer
  ナノ構造触媒研究会
- Place of Presentation
  名古屋大学
- Year and Date
  2009-11-20
- Data Source
  KAKENHI-PROJECT-20037048
[Presentation] Theoretical calculations for organic and related molecular open shell compounds2009
- Author(s)
  M.Okumura
- Organizer
  3^<rd> Japanese-Russian Workshop
- Place of Presentation
  淡路島・淡路島舞台国際会議場
- Year and Date
  2009-11-17
- Data Source
  KAKENHI-PROJECT-19350070
[Presentation] 貴金属超微粒子の特性と接合効果2009
- Author(s)
  奥村光隆
- Organizer
  ナノ構造触媒研究会
- Place of Presentation
  名古屋・名古屋大学
- Year and Date
  2009-11-20
- Data Source
  KAKENHI-PROJECT-19350070
[Presentation] Theoretical calculations for organic and related molecular open shell compounds2009
- Author(s)
  奥村光隆
- Organizer
  3rd Japanese Russian Workshop
- Place of Presentation
  ウェスティンホテル淡路
- Year and Date
  2009-11-17
- Data Source
  KAKENHI-PROJECT-19350070
[Presentation] 貴金属超微粒子の特性と接合効果2009
- Author(s)
  奥村光隆
- Organizer
  ナノ構造触媒研究会
- Place of Presentation
  名古屋大
- Year and Date
  2009-11-20
- Data Source
  KAKENHI-PROJECT-19350070
[Presentation] Theoretical calculations for organic and related molecular open shell compounds2009
- Author(s)
  M.Okumura
- Organizer
  3^<rd> Japanese-Russian Workshop
- Place of Presentation
  淡路島・淡路夢舞台国際会議場
- Year and Date
  2009-11-17
- Data Source
  KAKENHI-PROJECT-20037048
[Presentation] Theoretical Calculations for organic and related molecular open shell compounds2009
- Author(s)
  M. Okumura
- Organizer
  3^<rd> Japanese-Russian Workshop
- Place of Presentation
  Awaji island
- Year and Date
  2009-11-17
- Data Source
  KAKENHI-PROJECT-19350070
[Presentation] 貴金属クラスターの電子状態の理論計算-ヘテロ接合の観点から2008
- Author(s)
  奥村光隆
- Organizer
  第39回触媒サマーセミナー
- Place of Presentation
  箱根
- Year and Date
  2008-08-05
- Data Source
  KAKENHI-PROJECT-20037048
[Presentation] Theoretical calculations of magnetic properties of the alpha-, beta-, gamma- and delta-phases of p-NPNN2008
- Author(s)
  M. Okumura
- Organizer
  ICMM2008
- Place of Presentation
  フイレンツェ
- Year and Date
  2008-09-23
- Data Source
  KAKENHI-PROJECT-19350070
[Presentation] Theoretical calculations of the pressure effects for the beta-phase of p-NPNN2008
- Author(s)
  M., Okumura
- Organizer
  ICMM2008
- Place of Presentation
  フイレンツェ
- Year and Date
  2008-09-23
- Data Source
  KAKENHI-PROJECT-19350070
[Presentation] 貴金属クラスターのヘテロ接合による電子状態変化の理論的研究2008
- Author(s)
  奥村光隆
- Organizer
  元素戦略・ナノクラスター連続研究会
- Place of Presentation
  岡崎
- Year and Date
  2008-12-10
- Data Source
  KAKENHI-PROJECT-20038036
[Presentation] 貴金属クラスターのヘテロ接合効果に関する理論的研究2008
- Author(s)
  奥村光隆
- Organizer
  第102回触媒討論会
- Place of Presentation
  名古屋
- Year and Date
  2008-09-26
- Data Source
  KAKENHI-PROJECT-20037048
[Presentation] 貴金属クラスターのヘテロ接合による電子状態変化の理論的研究2008
- Author(s)
  奥村光隆
- Organizer
  元素戦略・ナノクラスター連続研究会
- Place of Presentation
  岡崎
- Year and Date
  2008-12-10
- Data Source
  KAKENHI-PROJECT-20037048
[Presentation] 貴金属クラスターの電子状態の理論計算・ヘテロ接合の観点から2008
- Author(s)
  奥村光隆
- Organizer
  第39回触媒サマーセミナー
- Place of Presentation
  箱根
- Year and Date
  2008-08-05
- Data Source
  KAKENHI-PROJECT-20038036
[Presentation] 貴金属クラスターの接合効果に関する理論的研究2007
- Author(s)
  奥村光隆
- Organizer
  触媒討論会
- Place of Presentation
  札幌
- Year and Date
  2007-09-19
- Data Source
  KAKENHI-PROJECT-19028040
[Presentation] Theoretical Calculations of the Characteristics of Precious Metal Clusters2007
- Author(s)
  M, Okumura
- Organizer
  ICCMSE 2007
- Place of Presentation
  ギリシャ
- Year and Date
  2007-09-27
- Data Source
  KAKENHI-PROJECT-19028040
[Presentation] Theoretical Calculations of the Characteristics of Precious Metal Clusters2007
- Author(s)
  M. Okumura
- Organizer
  ICCMSE 2007
- Place of Presentation
  ギリシャ
- Year and Date
  2007-09-27
- Data Source
  KAKENHI-PROJECT-19350070

1. KAWAKAMI Takashi (30321748)

# of Collaborated Projects: 8 results

# of Collaborated Products: 46 results
2. KITAGAWA Yasutaka (60362612)

# of Collaborated Projects: 8 results

# of Collaborated Products: 45 results
3. YAMANAKA Syuusuke (10324865)

# of Collaborated Projects: 3 results

# of Collaborated Products: 28 results
4. NAGAO Hidemi (30291892)

# of Collaborated Projects: 2 results

# of Collaborated Products: 0 results
5. YAMAGUCHI Kizashi (80029537)

# of Collaborated Projects: 2 results

# of Collaborated Products: 21 results
6. KAMIYA Nobuo (60152865)

# of Collaborated Projects: 1 results

# of Collaborated Products: 2 results
7. SHEN Kenjin (60261161)

# of Collaborated Projects: 1 results

# of Collaborated Products: 2 results
8. NAKAMURA Haruki (80134485)

# of Collaborated Projects: 1 results

# of Collaborated Products: 3 results
9. Yoshida Hisao (80273267)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
10. 古南博 (00257966)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
11. 熊谷純 (20303662)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
12. 藤田健一 (80293843)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
13. 多田幸平

# of Collaborated Projects: 0 results

# of Collaborated Products: 3 results
14. 片岡祐介

# of Collaborated Projects: 0 results

# of Collaborated Products: 2 results
15. 古賀裕明

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
16. 徳永信

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
17. 村山美乃

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
18. 山本英治

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
19. 吉田寿夫

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results

OKUMURA MITSUTAKA 奥村 光隆

Okumura Mitsutaka 奥村 光隆

OKUMURA Mitsutaka 奥村 光隆

Research Projects

Research Products

Co-Researchers

金クラスター触媒接合界面の化学的反応場制御による触媒活性向上に関する理論的研究Principal Investigator

Principal Investigator

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A Novel Approach to Primary Amine Synthesis via Photocatalysis and Ammonia

Principal Investigator

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Theoretical study of the effect for catalytic activities on the atomic spacing and atomic defects at the supported catalyst junction interface.Principal Investigator

Principal Investigator

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Review Section

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Theoretical study of structure-activity relationship for soft Lewis acidity of noble metal nanocluster catalystsPrincipal Investigator

Principal Investigator

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Theoretical investigaiton for the generation of the properties by the control of spin and geometry of a small number atom containing cluster materialsPrincipal Investigator

Principal Investigator

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

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貴金属クラスター触媒の原子レベル接合効果による協奏機能発現の理論的解明Principal Investigator

Principal Investigator

Project Period (FY)

Research Category

Review Section

Research Institution

擬縮重多電子系の理論展開と実在系の解明Principal Investigator

Principal Investigator

Project Period (FY)

Research Category

Review Section

Research Institution

不均一系触媒の原子レベル接合構造制御と触媒機能の理論的解明Principal Investigator

Principal Investigator

Project Period (FY)

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Review Section

Research Institution

擬縮重多電子系の理論の深化と実在系への展開Principal Investigator

Principal Investigator

Project Period (FY)

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Review Section

Research Institution

Theoretical Investigation of Macroscopic Magnetism for Molecular Magnets using Statistical Theory and ab initio calculationsPrincipal Investigator

Principal Investigator

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Research Institution

Theoretical investigation of the low temperature catalytic activities and the electronic structures for gold and integrated precious metal clustersPrincipal Investigator

Principal Investigator

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Research Institution

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

Principal Investigator

OKUMURA MITSUTAKA 奥村光隆

Okumura Mitsutaka 奥村光隆

OKUMURA Mitsutaka 奥村光隆

[Book] 錯体化学選書⑩　『金属錯体の量子計算化学』2014

[Book] 固体物理分子磁性の理論(その14)CuOと等電子的なπ-d,π-R及び関連物質系の分子設計2005

[Book] 固体物理分子磁性の理論(その14)CuOと等電子的なπ-d, π-R及び関連物質系の分子設計2005