KAWAKAMI TAKASHI 川上貴資

… Alternative Names

Kawakami Takashi 川上貴資

KAWAKAMI Takashi 川上貴資

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Researcher Number	30321748
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Affiliation (Current)	2025: 大阪大学, 大学院理学研究科, 助教
Affiliation (based on the past Project Information) *help	2025: 大阪大学, 大学院理学研究科, 助教 2022: 大阪大学, 大学院理学研究科, 助教 2020 – 2021: 大阪大学, 理学研究科, 助教 2012 – 2014: 大阪大学, 理学(系)研究科(研究院), 助教 2013: 大阪大学, 大学院・理学研究科, 助教 … More 2011: 大阪大学, 理学研究科, 助教 2007 – 2010: Osaka University, 大学院・理学研究科, 助教 2004 – 2006: 大阪大学, 理学研究科, 助手 2000 – 2004: 大阪大学, 大学院・理学研究科, 助手 2001: 大阪大学, 大学院・理学研究所, 助手 Less
Review Section/Research Field	Principal Investigator Basic Section 34010:Inorganic/coordination chemistry-related / Physical chemistry / Functional materials chemistry / 機能・物性・材料 Except Principal Investigator Science and Engineering / Functional materials chemistry / Physical chemistry / Physical chemistry / Functional materials/Devices
Keywords	Principal Investigator 強相関電子系 / 分子軌道法 / 磁性 / 有効交換積分 / 有機磁性金属 / 有機超伝導体 / 有機強磁性体 / 天然光合成 / Mn錯体 / CaMn4O5クラスター … More / LPNO-CC手法 / Kokサイクル / OEC錯体 / 光合成PSII / LPNO-CC / hybrid-DFT / CaMn4O5 / PSII / ゼトレン / フェナレニル / スピントロニクス / 酸素吸着 / グラフェン / 超伝遂材料・素子 / スピンエレロニクス / 分子性固体 / 超伝導材料・素子 / スピンエレクトロニクス / 磁気的相互作用 / 分子磁性 / 量子ドット素子 / 量子コンピュータ / BETS / BEDT-TTF / トランスファー積分 / 結晶構造モデリング … More Except Principal Investigator クラスター / 擬縮重多電子系 / 化学反応性 / 伝導性 / メゾスコピック / 構造最適化 / 対称性の破れ / 貴金属 / ナノ構造 / 低次元細孔 / ヘテロ接合 / スピンフラストレーション / 一般化スピン軌道(GSO) / 第一原理計算 / 磁気異方性 / 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 / 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 / 磁気特性 / 光特性 / サブナノクラスター / 理論計算 / 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 / ラジカル機構 / p450 / UB3LYP / MRCC / CaMn405クラスター / 反応機構 / 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 / 電子構造 / 生体内多核遷移金属錯体 / 磁気的相互作 / スピンシミュレーション / 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 / カイラル磁石 / ジャロシンスキー・守谷項 / DおよびE値 / MnCu二核錯体 / ノンコリニアー磁性 / 単分子磁石 / スピン軌道相互作用 / ジャロシンスキー-守谷パラメータ / P450 / 鉄イオウ錯体 / ヘモシアニン / エネルギー勾配法 / 近似遮蔽 / 電荷 / スピン / 軌道 / 密度汎関数法 / カイラル分子磁性体 / 単分子磁性体 / スピンカイラリティ / 加圧下磁性 / 分子磁性体 / キラルコニカル磁気構造 / キラルヘリカル磁気構造 / 不斉磁気光学効果 / ジアロシンスキー・モリヤ相互作用 / キラル磁性 / DM相互作用 / 三次非線形磁化率 / 高調波磁化率 / 電気磁気効果 / キラル螺旋磁気構造 / キラルスピンソリトン / キラル磁気構造 / キラル磁性体 / 分子軌道計算 / 磁気秩序機構 / 室温強磁性的挙動 / 結晶構造 / アクセプタ / 磁性金属アニオンを持つ電荷移動塩 / 磁性金属錯体 / 新しいドナー分子 / 電子物性の磁場効果 / 磁場下の結晶成長 / 室温強磁性現象 / ラジカルアニオン塩 / テトラシアノキノジメタン Less

複核Mn錯体に顕著に発現する強相関電子物性の新規DMRG-MRDFT法での解析Principal Investigator
- Principal Investigator
  
  川上貴資
- Project Period (FY)
  2025 – 2027
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Review Section
  
  Basic Section 34010:Inorganic/coordination chemistry-related
- Research Institution
  The University of Osaka
Theoretical studies on CaMn4O5 clusters in PSII by high accuracy MO calculationsPrincipal Investigator
- Principal Investigator
  
  Kawakami Takashi
- Project Period (FY)
  2020 – 2022
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Review Section
  
  Basic Section 34010:Inorganic/coordination chemistry-related
- Research Institution
  Osaka University
Theoretical studies on electronic properties of graphene with molecular adsorptionPrincipal Investigator
- Principal Investigator
  
  KAWAKAMI Takashi
- Project Period (FY)
  2012 – 2014
- 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 materials
- 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
  
  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
  
  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
  
  OKUMURA Mitsutaka
- 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
  
  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 calculations
- 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 studies on magnetic metals by accurate MO calculation for all magnetic parametersPrincipal Investigator
- Principal Investigator
  
  KAWAKAMI Takashi
- Project Period (FY)
  2007 – 2010
- Research Category
  
  Grant-in-Aid for Young Scientists (B)
- Research Field
  
  Physical chemistry
- Research Institution
  Osaka University
結晶と磁性のchirality:結晶・磁性・光の統合を目指して
- Principal Investigator
  
  井上克也
- Project Period (FY)
  2006 – 2008
- Research Category
  
  Grant-in-Aid for Scientific Research (A)
- Research Field
  
  Functional materials/Devices
- Research Institution
  Hiroshima University
Theoretical studies of magnetic anisotropy and spin chirality
- Principal Investigator
  
  YAMAGUCHI Kizashi
- Project Period (FY)
  2006 – 2008
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  Physical chemistry
- Research Institution
  Osaka University
量子コンピュータの量子ビット素子としての分子磁性体の設計Principal Investigator
- Principal Investigator
  
  川上貴資
- Project Period (FY)
  2003 – 2005
- Research Category
  
  Grant-in-Aid for Young Scientists (B)
- Research Field
  
  Functional materials 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
有機強磁性結晶の量子化学による先験的結晶構造モデリングPrincipal Investigator
- Principal Investigator
  
  川上貴資
- Project Period (FY)
  2001 – 2002
- Research Category
  
  Grant-in-Aid for Young Scientists (B)
- Research Field
  
  機能・物性・材料
- Research Institution
  Osaka University
室温強磁性現象を示すTCNQ塩の磁気秩序機構の解明と磁気特性の改質
- Principal Investigator
  
  杉本豊成
- Project Period (FY)
  1999 – 2001
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas (B)
- Review Section
  
  Science and Engineering
- Research Institution
  Osaka Prefecture University

[Book] Chapter 2 in 'Photosynthesis : Molecular Approaches to Solar Energy Conversion, Advances in Photosynthesis and Respiration 47'2021
- Author(s)
  Kizashi Yamaguchi, Shusuke Yamanaka, Hiroshi Isobe, Mitsuo Shoji, Takashi Kawakami, Koichi Miyagawa
- Publisher
  Springer Nature Switzerland
- Data Source
  KAKENHI-PROJECT-20K05528
[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] Recent Progress in Coupled Cluster Methods2010
- Author(s)
  S.Yamanaka, T.Kawakami, et al.
- Publisher
  Springer Science
- Data Source
  KAKENHI-PROJECT-19750005
[Book] Multifunctional Conducting Molecular Materials2007
- Author(s)
  T. Kawakami, M. Shoji, T. Taniguchi, Y. Nishimura, M. Takenaka, K. Kitagawa, S. Yamanaka, M. Okumura, K. Yamaguchi
- Publisher
  RSC Publishing
- Data Source
  KAKENHI-PROJECT-19750005
[Book] Multifunctional Conducting Molecular Materials (執筆分担)2007
- Author(s)
  T.Kawakami, M.Shoji, T.Taniguchi, Y.Nishimura, M.Takenaka, K.Kitagawa, S.Yamanaka, M.Okumura, K.Yamaguchi
- Publisher
  RSC Publishing
- Data Source
  KAKENHI-PROJECT-19750005
[Book] K. Scharnburg Ed. Elsevier2006
- Author(s)
  K. Yamaguchi, Y. Kitagawa, S. Yamanaka, D. Yamaki, T. Kawakami, M. Okumura, H. Nagao and S. K. Kruchinin
- Publisher
  First Principle Calculations of Effective Exchange Integrals for Copper Oxides and Isoelectronic Species, in NATO Series
- Data Source
  KAKENHI-PROJECT-18350008
[Book] ナノ・IT時代の分子機能材料と素子開発2004
- Author(s)
  川上貴資
- Total Pages
  798
- Publisher
  NTS
- Data Source
  KAKENHI-PROJECT-15750120
[Book] 実験化学講座12巻計算化学2004
- Author(s)
  川上貴資
- Total Pages
  492
- Publisher
  丸善
- Data Source
  KAKENHI-PROJECT-15750120
[Journal Article] Detailed mechanical characterization of LiCoO2 and LiNi0.33Co0.33Mn0.33O2 cathode materials using DFT calculations2023
- Author(s)
 Torii Masato、Kawakami Takashi、Yamanaka Shusuke、Okumura Mitsutaka
- Journal Title
 
 Chemistry Letters
 
 Volume: 999 Issue: 5 Pages: 317-321
- DOI
 10.1246/cl.230091
- Peer Reviewed
- Data Source
 KAKENHI-PROJECT-20K05528
[Journal Article] Relative energies among S3 intermediates in the photosystem II revealed by DLPNO coupled cluster and hybrid DFT calculations. Possible pathways of water insertion in the S2 to S3 transition2022
- Author(s)
  Miyagawa Koichi、Shoji Mitsuo、Isobe Hiroshi、Kawakami Takashi、Nakajima Takahito、Yamaguchi Kizashi
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 793 Pages: 139439-139439
- DOI
  10.1016/j.cplett.2022.139439
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-20H05088, KAKENHI-PROJECT-22H04916, KAKENHI-PROJECT-20K05528
[Journal Article] Improved mechanical characterization of the LiCoO2 cathode material by ab-initio calculations using density functional theory2022
- Author(s)
  Masato Torii, Takashi Kawakami, Shusuke Yamanaka, and Mitsutaka Okumura
- Journal Title
  
  Bull. Chem. Soc. Jpn.
  
  Volume: 999
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20K05528
[Journal Article] 化学反応における対称性の破れの理論（12）：光合成水分解反応中間体の結合クラスター(Coupled-Cluster)計算2022
- Author(s)
  山口兆, 宮川晃一, 庄司光男, 磯部寛, 川上貴資, 中嶋隆人
- Journal Title
  
  豊田研究報告
  
  Volume: 75
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20K05528
[Journal Article] Relative energies among proton-shifted S2 isomers in the photosystem II revealed by DLPNO coupled cluster and hybrid DFT calculations. Proton transfer coupled spin transitions of the CaMn4Ox cluster in OEC of PSII2022
- Author(s)
  Miyagawa Koichi、Shoji Mitsuo、Isobe Hiroshi、Kawakami Takashi、Nakajima Takahito、Yamaguchi Kizashi
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 790 Pages: 139357-139357
- DOI
  10.1016/j.cplett.2022.139357
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-20H05088, KAKENHI-PUBLICLY-20H05103, KAKENHI-PROJECT-20K05528, KAKENHI-PROJECT-22K05317
[Journal Article] Methodology for Analysing Surface-immobilised Diradical Character and Theoretical Investigation of Surface Effects2022
- Author(s)
  TADA Kohei、OZAKI Hiroyuki、FUJIMARU Koji、KITAGAWA Yasutaka、KAWAKAMI Takashi、OKUMURA Mitsutaka、TANAKA Shingo
- Journal Title
  
  Vacuum and Surface Science
  
  Volume: 65 Issue: 9 Pages: 394-399
- DOI
  10.1380/vss.65.394
- ISSN
  2433-5835, 2433-5843
- Year and Date
  2022-09-10
- Language
  Japanese
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20K05528
[Journal Article] Geometric, electronic and spin structures of the CaMn4O5 catalyst for water oxidation in oxygen-evolving photosystem II. Interplay between experiments and theoretical computations2022
- Author(s)
  Yamaguchi Kizashi、Shoji Mitsuo、Isobe Hiroshi、Kawakami Takashi、Miyagawa Koichi、Suga Michihiro、Akita Fusamichi、Shen Jian-Ren
- Journal Title
  
  Coordination Chemistry Reviews
  
  Volume: 471 Pages: 214742-214742
- DOI
  10.1016/j.ccr.2022.214742
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22K05317, KAKENHI-PROJECT-22H04916, KAKENHI-PROJECT-20H03226, KAKENHI-PROJECT-20K05528, KAKENHI-PUBLICLY-22H04754, KAKENHI-WRAPUP-22H04905, KAKENHI-PLANNED-17H06434
[Journal Article] Observation of thermodynamics originating from a mixed-spin ferromagnetic chain2022
- Author(s)
  Yamaguchi H.、Furuya S. C.、Morota S.、Shimono S.、Kawakami T.、Kusanose Y.、Shimura Y.、Nakano K.、Hosokoshi Y.
- Journal Title
  
  Physical Review B
  
  Volume: 106 Issue: 10
- DOI
  10.1103/physrevb.106.l100404
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21K03465, KAKENHI-PLANNED-21H05191, KAKENHI-PROJECT-21J14456, KAKENHI-PROJECT-20K05528
[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] Elucidation of a multiple S3 intermediates model for water oxidation in the oxygen evolving complex of photosystem II. Calcium-assisted concerted O O bond formation2022
- Author(s)
  Yamaguchi Kizashi、Miyagawa Koichi、Shoji Mitsuo、Isobe Hiroshi、Kawakami Takashi
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 806 Pages: 140042-140042
- DOI
  10.1016/j.cplett.2022.140042
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22K05317, KAKENHI-PROJECT-22H04916, KAKENHI-PROJECT-20K05528
[Journal Article] 化学反応における対称性の破れの理論（12）：光合成水分解反応中間体の結合クラスター(DLPNO Coupled-Cluster (CC) SD(T0))計算2022
- Author(s)
  山口兆, 宮川晃一, 庄司光男, 磯部寛, 川上貴資, 中嶋隆人
- Journal Title
  
  豊田研究報告
  
  Volume: 75 Pages: 107-128
- Open Access
- Data Source
  KAKENHI-PROJECT-20K05528
[Journal Article] Magnetic Properties of a Mixed Spin-(1/2, 5/2) Chain in (4-Cl-o-MePy-V)FeCl42021
- Author(s)
  Hironori Yamaguchi, Taiki Okita, Yoshiki Iwasaki, Yohei Kono, Yuko Hosokoshi, Takanori Kida, Akira Matsuo, Takashi Kawakami, and Masayuki Hagiwara
- Journal Title
  
  Journal of the Physical Society of Japan
  
  Volume: 90 Pages: 064707-064707
- NAID
  40022591347
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20K05528
[Journal Article] Electron Density-based Estimation of Diradical Character: An Easy Scheme for DFT/Plane-wave Calculations2021
- Author(s)
  Tada Kohei、Kitagawa Yasutaka、Kawakami Takashi、Okumura Mitsutaka、Tanaka Shingo
- Journal Title
  
  Chemistry Letters
  
  Volume: 50 Issue: 2 Pages: 392-396
- DOI
  10.1246/cl.200741
- NAID
  130007986384
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20K15177, KAKENHI-PROJECT-20K05528
[Journal Article] 化学反応における対称性の破れの理論（11）：開核分子種のアンソローバル及びアイソスピン類似に基づく酸化反応解析2021
- Author(s)
  山口兆, 庄司光男, 磯部寛, 川上貴資, 宮川晃一, 中嶋隆人
- Journal Title
  
  豊田研究報告
  
  Volume: 74 Pages: 132-152
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20K05528
[Journal Article] Mechanism of Water Oxidation in Photosynthesis Elucidated by Interplay Between Experiment and Theory2021
- Author(s)
  Kizashi Yamaguchi, Shusuke Yamanaka, Hiroshi Isobe, Mitsuo Shoji, Takashi Kawakami, Koichi Miyagawa
- Journal Title
  
  Photosynthesis : Molecular Approaches to Solar Energy Conversion, Advances in Photosynthesis and Respiration
  
  Volume: 47
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20K05528
[Journal Article] Extension of the linear response function of electron density to a plane-wave basis and the first application to periodic surface systems2021
- Author(s)
  Tomohiro Maruyama, Jinta Ohnari, Kohei Tada, Yoyo Hinuma, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura
- Journal Title
  
  Chem. Lett.
  
  Volume: 50 Issue: 10 Pages: 1801-1805
- DOI
  10.1246/cl.210375
- NAID
  130008101938
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20K05528, KAKENHI-PROJECT-20K15177
[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] Isolobal and isospin analogy between organic and inorganic open-shell molecules Application to oxygenation reactions by active oxygen and oxy-radicals and water oxidation in the native and artificial photosynthesis2021
- Author(s)
  Kizashi Yamaguchi, Koichi Miyagawa, Hiroshi Isobe, Mitsuo Shoji, Takashi Kawakami, Shusuke Yamanaka
- Journal Title
  
  Advances in Quantum Chemistry
  
  Volume: 84 Pages: 425-564
- DOI
  10.1016/bs.aiq.2021.10.001
- ISBN
  9780128238776
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20K05528
[Journal Article] Can we enhance diradical character using interaction with stoichiometric surfaces of ionic oxides ? A theoretical investigation by chemical indices2021
- Author(s)
  Kohei Tada*, Hiroyuki Ozaki, Koji Fujimaru, Yasutaka Kitagawa, Takashi Kawakami, Mitsutaka Okumura
- Journal Title
  
  Phys. Chem. Chem. Phys.
  
  Volume: 23 Issue: 44 Pages: 25024-25028
- DOI
  10.1039/d1cp03439a
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20K05528, KAKENHI-PROJECT-20K15177
[Journal Article] A three states model for hydrogen abstraction reactions with the cytochrome P450 compound I is revisited. Isolobal and isospin analogy among Fe(IV)=O, O?=?O and O2021
- Author(s)
  Miyagawa Koichi、Isobe Hiroshi、Shoji Mitsuo、Kawakami Takashi、Yamanaka Shusuke、Yamaguchi Kizashi
- Journal Title
  
  Journal of Photochemistry and Photobiology A: Chemistry
  
  Volume: 405 Pages: 112902-112902
- DOI
  10.1016/j.jphotochem.2020.112902
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20K05528, KAKENHI-PUBLICLY-20H05103, KAKENHI-PLANNED-17H06434
[Journal Article] Relative stability among intermediate structures in S2 state of CaMn4O5 cluster in PSII by using hybrid-DFT and DLPNO-CC methods and evaluation of magnetic interactions between Mn ions2021
- Author(s)
  Miyagawa K.、Kawakami T.、Suzuki Y.、Isobe H.、Shoji M.、Yamanaka S.、Okumura M.、Nakajima T.、Yamaguchi K.
- Journal Title
  
  Journal of Photochemistry and Photobiology A: Chemistry
  
  Volume: 405 Pages: 112923-112923
- DOI
  10.1016/j.jphotochem.2020.112923
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20K05528, KAKENHI-PUBLICLY-20H05103, KAKENHI-PLANNED-17H06434
[Journal Article] Clarification of the Relationship between the Magnetic and Conductive Properties of Infinite Chains in Trioxotriangulene Radical Crystals by Spin‐Projected DFT/Plane‐Wave Calculations2020
- Author(s)
  Tada Kohei、Kawakami Takashi、Tanaka Shingo、Okumura Mitsutaka、Yamaguchi Kizashi
- Journal Title
  
  Advanced Theory and Simulations
  
  Volume: 3 Issue: 7 Pages: 2000050-2000050
- DOI
  10.1002/adts.202000050
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20K05528
[Journal Article] Theoretical Investigation of the Heterojunction Effect on the Catalytic Activity and Selectivity of an Au@NiO Core?Shell Catalyst in Aerobic Oxidation2020
- Author(s)
  Hayashi Akihide、Ato Yoshinori、Tada Kohei、Koga Hiroaki、Kawakami Takashi、Yamanaka Shusuke、Okumura Mitsutaka
- Journal Title
  
  The Journal of Physical Chemistry C
  
  Volume: 124 Issue: 31 Pages: 17039-17047
- DOI
  10.1021/acs.jpcc.0c04443
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20K05528, KAKENHI-PROJECT-18J20387
[Journal Article] Theory of chemical bonds in metalloenzymes XXIII fundamental principles for the photo-induced water oxidation in oxygen evolving complex of photosystem II2020
- Author(s)
  Yamaguchi K.、Yamanaka S.、Isobe H.、Shoji M.、Miyagawa K.、Kawakami T.
- Journal Title
  
  Molecular Physics
  
  Volume: 印刷中 Issue: 21-22 Pages: 1725168-1725168
- DOI
  10.1080/00268976.2020.1725168
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-18H05167, KAKENHI-PROJECT-20K05528
[Journal Article] Theory of chemical bonds in metalloenzymes XXIV electronic and spin structures of FeMoco and Fe-S clusters by classical and quantum computing2020
- Author(s)
  Miyagawa Koichi、Shoji Mitsuo、Isobe Hiroshi、Yamanaka Shusuke、Kawakami Takashi、Okumura Mitsutaka、Yamaguchi Kizashi
- Journal Title
  
  Molecular Physics
  
  Volume: 118 Issue: 21-22 Pages: 1760388-1760388
- DOI
  10.1080/00268976.2020.1760388
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20K05528, KAKENHI-PUBLICLY-20H05103
[Journal Article] Development of broken-symmetry (BS) methods in chemical reactions. A theoretical view of water oxidation in photosystem II and related systems2020
- Author(s)
  Yamaguchi Kizashi、Isobe Hiroshi、Shoji Mitsuo、Miyagawa Koichi、Yamanaka Shusuke、Kawakami Takashi、Nakajima Takahito
- Journal Title
  
  Journal of Photochemistry and Photobiology A: Chemistry
  
  Volume: 402 Pages: 112791-112791
- DOI
  10.1016/j.jphotochem.2020.112791
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20K05528, KAKENHI-PUBLICLY-20H05103, KAKENHI-PLANNED-17H06434
[Journal Article] 化学反応における対称性の破れの理論（10）：光合成水分解CaMn4O5クラスターのXFEL光を用いたSFX法によるS3中間体構造再訪2020
- Author(s)
  山口兆, 庄司光男, 磯部寛, 川上貴資, 宮川晃一, 中嶋隆人
- Journal Title
  
  豊田研究報告
  
  Volume: 73 Pages: 113-130
- Data Source
  KAKENHI-PROJECT-20K05528
[Journal Article] Electronic and spin structures of CaMn4Ox clusters in the S0 state of the oxygen evolving complex of photosystem II. Domain-based local pair natural orbital (DLPNO) coupled-cluster (CC) calculations using optimized geometries and natural orbitals (UNO) by hybrid density functional theory (HDFT) calculations2020
- Author(s)
  Miyagawa K.、Yamanaka S.、Isobe H.、Shoji M.、Kawakami T.、Taniguchi M.、Okumura M.、Yamaguchi K.
- Journal Title
  
  Physical Chemistry Chemical Physics
  
  Volume: 22 Issue: 46 Pages: 27191-27205
- DOI
  10.1039/d0cp04762g
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20K05528, KAKENHI-PUBLICLY-20H05103, KAKENHI-PROJECT-19H00852, KAKENHI-PLANNED-17H06434
[Journal Article] Comparison of Effective Exchange Integrals of H-H and H-He-H Chains vs. Single Molecules: A Theoretical Study2020
- Author(s)
  Tada Kohei、Kawakami Takashi、Kitagawa Yasutaka、Okumura Mitsutaka、Yamaguchi Kizashi、Tanaka Shingo
- Journal Title
  
  Chemistry Letters
  
  Volume: 49 Issue: 2 Pages: 137-140
- DOI
  10.1246/cl.190806
- NAID
  130007795179
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19K05401, KAKENHI-PROJECT-20K05528
[Journal Article] UNO(ULO) active space for multireference calculations on classical and quantum computers. Revisit to the iron-sulfur complexes2020
- Author(s)
  Miyagawa Koichi、Shoji Mitsuo、Isobe Hiroshi、Yamanaka Shusuke、Kawakami Takashi、Okumura Mitsutaka、Yamaguchi Kizashi
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 746 Pages: 137252-137252
- DOI
  10.1016/j.cplett.2020.137252
- Peer Reviewed
- Data Source
  KAKENHI-PLANNED-17H06434, KAKENHI-PUBLICLY-18H05167, KAKENHI-PROJECT-20K05528
[Journal Article] Magnetic properties of a spin-2 antiferromagnet with metal-radical hybrid spins2020
- Author(s)
  Iwasaki Y.、Okabe T.、Uemoto N.、Kono Y.、Hosokoshi Y.、Nakamura S.、Kittaka S.、Sakakibara T.、Hagiwara M.、Kawakami T.、Yamaguchi H.
- Journal Title
  
  Physical Review B
  
  Volume: 101 Issue: 17 Pages: 1-6
- DOI
  10.1103/physrevb.101.174412
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20K05528, KAKENHI-PUBLICLY-19H04550, KAKENHI-PROJECT-18H01164
[Journal Article] Experimental realization of Lieb-Mattis plateau in a quantum spin chain2020
- Author(s)
  Yamaguchi Hironori、Okita Taiki、Iwasaki Yoshiki、Kono Yohei、Uemoto Nao、Hosokoshi Yuko、Kida Takanori、Kawakami Takashi、Matsuo Akira、Hagiwara Masayuki
- Journal Title
  
  Scientific Reports
  
  Volume: 10 Issue: 1 Pages: 1-6
- DOI
  10.1038/s41598-020-66336-8
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20K05528
[Journal Article] Theoretical Study of Electronic Properties of Phenalenyl Radical and Zethrene Diradical Species : Possibility of Triplet Oxygen Adsorption onto Graphene Surface2015
- Author(s)
  Keiji Kinoshita, Takashi Kawakami, Shohei Yoshimura, Toru Saito, Yasutaka Kitagawa, Shusuke Yamanaka, Mitsutaka Okumura, Kizashi Yamaguchi
- Journal Title
  
  Bull. Chem. Soc. Jpn.
  
  Volume: 88 Pages: 149-161
- NAID
  40020321894
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24550024
[Journal Article] Fine-Tuning of Magnetic Interactions in Organic Spin Ladders2014
- Author(s)
  Hironori Yamaguchi, Hirotsugu Miyagai, Tokuro Shimokawa, Kenji Iwase, Toshio Ono, Yohei Kono, Naoki Kase, Koji Araki, Shunichiro Kittaka, Toshiro Sakakibara, Takashi Kawakami, Kouichi Okunishi, Yuko Hosokawa
- Journal Title
  
  J. Phys. Soc. Jpn.
  
  Volume: 83 Pages: 033707-033707
- NAID
  210000132985
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24550024
[Journal Article] Theoretical Investigation on the Optical Properties of Diphosphine-protected Au8 Cluster Complexes2014
- Author(s)
  Sachio Hayashi, Kohei Tada, Kohei Sakata, Hiroaki Koga, Shusuke Yamanaka, Takashi Kawakami, Yasutaka Kitagawa, Mitsutaka Okumura
- Journal Title
  
  Chem. Lett.
  
  Volume: 43 Pages: 880-882
- NAID
  130004868199
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24550024
[Journal Article] Theory of chemical bonds in metalloenzymes XIX: labile manganese oxygen bonds of the CaMn4O5 cluster in oxygen evolving complex of photosystem II2014
- Author(s)
  K. Yamaguchi, S. Yamanaka, M. Shoji , H. Isobe , Y. Kitagawa , T. Kawakami , S. Yamada, M. Okumura
- Journal Title
  
  Molecular Physics
  
  Volume: 112 Pages: 485-507
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24550024
[Journal Article] DFT calculations for aerobic oxidation of alcohols over neutral Au6 cluster2014
- Author(s)
  Kohei Sakata, Kohei Tada , Satoru Yamada, Yasutaka Kitagawa, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura
- Journal Title
  
  Mol. Phy.
  
  Volume: 112 Pages: 385-392
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24550024
[Journal Article] DFT and DFT-D studies on molecular structure of double-decker phthalocyaninato-terbium(III) complex2014
- Author(s)
  Y. Kitagawa, T. Kawakami, S. Yamanaka and M. Okumura
- Journal Title
  
  Mol. Phys.
  
  Volume: 112 Pages: 995-1001
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24550024
[Journal Article] Photophysical properties of mono- and di-nuclear platinum(II) complexes with the tridentate ligand 2-phenyl-6-(1H-pyrazol-3-yl)-pyridine: A DFT and TDDFT study2013
- Author(s)
  Yusuke Kataoka, Yasutaka Kitagawa, Takashi Kawakami, Mitsutaka Okumura
- Journal Title
  
  J. Orgmet. Chem.
  
  Volume: 743 Pages: 163-169
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24550024
[Journal Article] Ab initio DFT study of magneto-structural correlation of dinuclear mixed-valence Mn complexes2013
- Author(s)
  S. Yamanaka, K. Komi, K. Ueda, . Kitagawa, T. Kawakami, M. Okumura, H. Nakamura, K. Yamaguchi
- Journal Title
  
  Journal of Physics : Conference Series
  
  Volume: 428 Pages: 12035-12035
- DOI
  10.1088/1742-6596/428/1/012035
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23550016, KAKENHI-PROJECT-24000018, KAKENHI-PROJECT-24550024
[Journal Article] Theory of chemical bonds in metalloenzymes XVI. Oxygen activation by high-valent transition metal ions in native and artificial systems2013
- Author(s)
  K. Yamaguchi, M. Shoji, H. Isobe, Y. Kitagawa, S. Yamada, T. Kawakami S. Yamanaka M. Okumura
- Journal Title
  
  Polyhedron
  
  Volume: 66 Pages: 228-244
- DOI
  10.1016/j.poly.2013.05.001
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23550016, KAKENHI-PROJECT-24550024
[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] Two-Dimensional Honeycomb Lattice Consisting of a New Organic Radical 2-Cl-6-F-V2013
- Author(s)
  Hironori Yamaguchi, Asano Toho, Kenji Iwase, Toshio Ono, Takashi Kawakami, Tokuro Shimokawa, Akira Matsuo, and Yuko Hosokoshi,
- Journal Title
  
  J.Phys. Soc.Jpn
  
  Volume: 82(4), Issue: 4 Pages: 043713-043713
- DOI
  10.7566/jpsj.82.043713
- NAID
  210000132500
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24540347, KAKENHI-PROJECT-24550024
[Journal Article] Theoretical studies of electronic structures, magnetic properties and electron conductivities of one-dimensional Nin (n = 3, 5, 7) complexes2013
- Author(s)
  Yasutaka Kitagawa, Toru Matsui, Yasuyuki Nakanishi, Yasuteru Shigeta, Takashi Kawakami, Mitsutaka Okumura and Kizashi Yamaguchi
- Journal Title
  
  Dalton Trans.
  
  Volume: 42 Pages: 16200-16208
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24550024
[Journal Article] Crystal structure and magnetic properties of honeycomb-like lattice antiferromagnet p-BIP-V22013
- Author(s)
  H. Yamaguchi
- Journal Title
  
  Physical Review B
  
  Volume: 87 Issue: 12
- DOI
  10.1103/physrevb.87.125120
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23340109, KAKENHI-PROJECT-23540388, KAKENHI-PROJECT-23655178, KAKENHI-PROJECT-24350095, KAKENHI-PROJECT-24540347, KAKENHI-PROJECT-24540348, KAKENHI-PROJECT-24550024, KAKENHI-PROJECT-24740241
[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, and K. Yamaguch
- Journal Title
  
  Int. J. Quant. Chem.
  
  Volume: 113 Pages: 290-295
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24550024
[Journal Article] Unconventional Magnetic and Thermodynamic Properties of S=1/2 Spin2013
- Author(s)
  H. Yamaguchi
- Journal Title
  
  Physical Review Letters
  
  Volume: 110 Issue: 15
- DOI
  10.1103/physrevlett.110.157205
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23340109, KAKENHI-PROJECT-23540388, KAKENHI-PROJECT-24340075, KAKENHI-PROJECT-24540347, KAKENHI-PROJECT-24540348, KAKENHI-PROJECT-24550024, KAKENHI-PROJECT-24740241, KAKENHI-PROJECT-25800186
[Journal Article] DFT calculations of effective exchange integrals at the complete basis set limit on oxo-vanadium ring complex2013
- Author(s)
  Yasutaka Kitagawa, Toru Matsui, Natsumi Yasuda, Hiroshi Hatake, Takashi Kawakami, Shusuke Yamanaka, Masayuki Nihei, Mitsutaka Okumura, Hiroki Oshio, Kizashi Yamaguchi
- Journal Title
  
  Polyhedron
  
  Volume: 66 Pages: 97-101
- Peer Reviewed
- Data Source
  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] Density Functional Study of Manganese Complexes: Protonation Effects on Geometry and Magnetism2012
- Author(s)
  S. Yamanaka, K. Kanda, T. Saito, Y. Kitagawa, T. Kawakami, M. Ehara, M. Okumura, H. Nakamura, K. Yamaguchi
- Journal Title
  
  Progress in Theoretical Chemistry and Physics
  
  Volume: 26 Pages: 461-473
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24550024
[Journal Article] Does B3LYP correctly describe magnetism of manganese complexes with various oxidation numbers and various structural motifs?2012
- Author(s)
  S. Yamanaka, K. Kanda, T. Saito, Y. Kitagawa, T. Kawakami, M. Ehara, M. Okumura, H. Nakamura, K. Yamaguchi
- Journal Title
  
  Chem. Phys. Lett.
  
  Volume: 519-520 Pages: 134-140
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24550024
[Journal Article] Theory of Chemical Bonds in Metalloenzymes. XVII. Symmetry Breaking in Manganese Cluster Structures and Chameleonic Mechanisms for the O-O Bond Formation of Water Splitting Reaction2012
- Author(s)
  T. Saito, M. Shoji, K. Kanda, H. Isobe, S. Yamanaka, Y. Kitagawa, S. Yamada, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  Int. J. Quant. Chem.
  
  Volume: 112 Pages: 121-135
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24550024
[Journal Article] Performance of the coupled cluster and DFT methods for through-space magnetic interactions of nitroxide dimer2012
- Author(s)
  T. Saito, A. Ito, T. Watanabe, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  Chem. Phys. Lett.
  
  Volume: 542 Pages: 19-25
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24550024
[Journal Article] Calculation of Magnetic Properties and Spectroscopic Parameters of Manganese Clusters with Density Functional Theory2012
- Author(s)
  K. Kanda, S. Yamanaka, T. Saito, Y. Kitagawa, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  Progress in Theoretical Chemistry and Physics
  
  Volume: 26 Pages: 449-460
- Peer Reviewed
- Data Source
  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] Vibrational frequency without spin contamination error - Approximately spin projected force constant -2012
- Author(s)
  Y. Kitagawa, T. Saito, Y. Kataoka, Y. Nakanishi, T. Matsui, T. Kawakami, M. Okumura, and K. Yamaguchi
- Journal Title
  
  AIP Conf. Proc.
  
  Volume: 1504 Pages: 879-882
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24550024
[Journal Article] Approximate spin projection for geometry optimization of biradical systems: Case studies of through-space and through-bond systems2012
- Author(s)
  N. Yasuda, Y. Kitagawa, H. Hatake, T. Saito, Y. Kataoka, T. Matsui, T. Kawakami, S. Yamanaka, M.Okumura, K. Yamaguchi
- Journal Title
  
  Progress in Theoretical Chemistry and Physics
  
  Volume: 26 Pages: 345-359
- DOI
  10.1007/978-94-007-5297-9_18
- ISBN
  9789400752962, 9789400752979
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24000018, KAKENHI-PROJECT-24550024, KAKENHI-PUBLICLY-24108721
[Journal Article] Theory of chemical bonds in metalloenzymes - Manganese oxydes clusters in the oxygen evolution center -2012
- Author(s)
  K. Yamaguchi, M. Shoji, T. Saito, H. Isobe, S. Yamada, S. Nishihara, T. Kawakami, Y. Kitagawa, S. Yamanaka, M. Okumura
- Journal Title
  
  AIP Conf. Proc.
  
  Volume: 1504 Pages: 63-79
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24550024
[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] 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] 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] 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] 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 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] 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] Reinvestigation of the Reaction of Ethylene and Singlet Oxygen by the Approximate Spin Projection Method. Comparison with Multireference 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.A 114
  
  Pages: 7967-7974
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750005
[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] A broken-symmetry study on the automerization of cyclobutadiene. Comparison with UNO- and DNO-MRCC methods2010
- Author(s)
  T.Saito, T.Kawakami, et al.
- Journal Title
  
  Chem.Phys.Lett.
  
  Volume: 498 Pages: 253-258
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750005
[Journal Article] Reinvestigation of the Reaction of Ethylene and Singlet Oxygen by the Approximate Spin Projection Method. Comparison with Multireference Coupled-Cluster Calculations2010
- Author(s)
  T.Saito, T.Kawakami, et al.
- Journal Title
  
  J.Phys.Chem.A
  
  Volume: 114 Pages: 7967-7974
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750005
[Journal Article] Theoretical study on the electronic configurations and nature of chemical bonds of dirhodium tetraacetato complexes [Rh2(CH3COO)4(L)2] (L = H2O, Free) : Broken symmetry approach2010
- Author(s)
  Y.Kataoka, Y.Kitagawa, T.Saito, Y.Nakanishi, T.Matsui, K.Sato, Y.Miyazaki, T.Kawakami, M.Okumura, W.Mori, K.Yamaguchi
- Journal Title
  
  Bull.Chem.Soc.Jpn. 83
  
  Pages: 1481-1488
- NAID
  130004059006
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750005
[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] Photocatalytic Hydrogen Production from Water Using Heterogeneous Two-dimensional Rhodium Coordination Polymer [Rh2(p-BDC)2]n2010
- Author(s)
  Y.Kataoka, T.Kawakami, et al.
- Journal Title
  
  Chem.Lett.
  
  Volume: 39 Pages: 358-359
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750005
[Journal Article] MkMRCC, APUCC, APUBD approaches of didehydronated species : comparions among calculated through-bond exchange integrals for diradicals2010
- Author(s)
  T.Saito, S.Nishihara, S.Yamanaka, Y.Kitagawa, T.Kawakami, M.Okumura, K.Yamaguchi
- Journal Title
  
  Molecular Physics 108
  
  Pages: 2533-2541
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750005
[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] Theoretical studies on the structural and magnetic property of arginase acrive site2010
- Author(s)
  T.Saito, Y.Kataoka, Y.Nakanishi, Y.Kitagawa, T.Kawakami, S.Yamanaka, M.Okumura, K.Yamaguchi
- Journal Title
  
  Supramolecular Chemistry 23
  
  Pages: 22-28
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750005
[Journal Article] MkMRCC, APUCC, APUBD approaches to 1,n-didehydropolyene diradicals : the nature of through-bond exchange integrals2010
- Author(s)
  S.Nishihara, T.Kawakami, et al.
- Journal Title
  
  Molecular Physics
  
  Volume: 108 Pages: 2559-2578
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750005
[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] Theoretical studies on the electronic structure of the synthetic complex of soluble methanemonooxygenase intermediate Q2010
- Author(s)
  T.Saito, T.Kawakami, et al.
- Journal Title
  
  Supramolecular Chemistry
  
  Volume: 23 Pages: 83-87
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750005
[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 approaches of didehydronated species : comparions among calculated through-bond exchange integrals for diradicals2010
- Author(s)
  T.Saito, T.Kawakami, et al.
- Journal Title
  
  Molecular Physics
  
  Volume: 108 Pages: 2533-2541
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750005
[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] Photocatalytic Hydrogen Production from Water Using Heterogeneous Two-dimensional Rhodium Coordination Polymer2010
- Author(s)
  Y.Kataoka, K.Sato, Y.Miyazaki, Y.Suzuk,H.Tanaka, Y.Kitagawa, T.Kawakami, M.Okumura, W.Mori
- Journal Title
  
  [Rh2(p-BDC)2]n Chem.Lett. 39
  
  Pages: 358-359
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750005
[Journal Article] Theoretical study on the electronic configurations and nature of chemical bonds of dirhodium tetraacetato complexes [Rh2(CH3COO)4(L)2](L=H2O, Free): Broken symmetry approach2010
- Author(s)
  Y.Kataoka, T.Kawakami, et al.
- Journal Title
  
  Bull.Chem.Soc.Jpn.
  
  Volume: 83 Pages: 1481-1488
- NAID
  130004059006
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750005
[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] MkMRCC, APUCC, APUBD approaches to 1,n-didehydropolyene diradicals : the nature of through-bond exchange integrals2010
- Author(s)
  S.Nishihara, T.Saito, S.Yamanaka, Y.Kitagawa, T.Kawakami, M.Okumura, K.Yamaguchi
- Journal Title
  
  Molecular Physics 108
  
  Pages: 2559-2578
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750005
[Journal Article] Theoretical studies on the structural and magnetic property of arginase acrive site2010
- Author(s)
  S.Yamanaka, T.Kawakami, et al.
- Journal Title
  
  Supramolecular Chemistry
  
  Volume: 23 Pages: 22-28
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750005
[Journal Article] Theoretical studies on the electronic structure of the synthetic complex of soluble methanemonooxygenase intermediate Q2010
- Author(s)
  T.Saito, Y.Kataoka, Y.Nakanishi, Y.Kitagawa, T.Kawakami, S.Yamanaka, M.Okumura, K.Yamaguchi
- Journal Title
  
  Supramolecular Chemistry 23
  
  Pages: 83-87
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750005
[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
  
  J.Phys.Chem.A 114
  
  Pages: 12116-12123
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750005
[Journal Article] A broken-symmetry study on the automerization of cyclobutadiene. Comparison with UNO- and DNO-MRCC methods2010
- Author(s)
  T.Saito, S.Nishihara, Y.Kitagawa, T.Kawakami, S.Yamanaka, M.Okumura, K.Yamaguchi
- Journal Title
  
  Chem.Phys.Lett. 498
  
  Pages: 253-258
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750005
[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] Multireference character of 1,3-Dipolar Cycloaddition of Ozone with Ethylene and Acrylonitrile2010
- Author(s)
  S.Toru, T.Kawakami, et al.
- Journal Title
  
  J.Phys.Chem.A
  
  Volume: 114 Pages: 12116-12123
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750005
[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] Symmetry and Broken-Symmetry in Molecular Orbital Descriptions of Unstable Molecules III. The Nature of Chemical Bonds of Spin Frustrated Systems2009
- Author(s)
  T. Kawakami, R. Takeda, S. Nishihara, T. Saito, M. Shoji, S. Yamanaka, Y. Kitagawa, M. Okumura, K. Yamaguchi
- Journal Title
  
  J. Phys. Chem. A 113
  
  Pages: 15281-15297
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750005
[Journal Article] Symmetry and Broken-Symmetry in Molecular Orbital Descriptions of Unstable Molecules III. The Nature of Chemical Bonds of Spin Frustrated Systems2009
- Author(s)
  T.Kawakami, R.Takeda, S.Nishihara, T.Saito, M.Shoji, S.Yamanaka, Y.Kitagawa, M.Okumura, K.Yamaguchi
- Journal Title
  
  J.Phys.Chem.A 113
  
  Pages: 15281-15297
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750005
[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] Symmetry and broken-symmetry in molecular orbital descriptions of unstable molecules 3.The nature of chemical bonds of spin frustrated systems2009
- Author(s)
  T.Kawakami, K.Yamaguchi, et al.
- Journal Title
  
  J.Phys.Chem. A113
  
  Pages: 15281-15297
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] 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-19750005
[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] Quantum dynamic simulations for single molecular magnets using anisotropic spin models2009
- Author(s)
  T.Kawakami, K.Yamaguchi, et al
- Journal Title
  
  Polyhedron 28
  
  Pages: 2092-2096
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] 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-19750005
[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] 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] 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] Quantum dynamic simulations for single molecular magnets using anisotropic spin models2009
- Author(s)
  T.Kawakami
- Journal Title
  
  Polyhedron 28
  
  Pages: 2092-2096
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350070
[Journal Article] Quantum dynamic simulations for single molecular magnets using anisotrop is spin models2009
- Author(s)
  T.Kawakami, et al.
- Journal Title
  
  Polyhedron 28
  
  Pages: 2092-2096
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750005
[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] Symmetry and Broken-Symmetry in Molecular Orbital Descriptions of Unstable Molecules III. The Nature of Chemical Bonds of Spin Frustrated Systems2009
- Author(s)
  T.Kawakami, et al.
- Journal Title
  
  J.Phys.Chem.A 113
  
  Pages: 15281-15297
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750005
[Journal Article] Symmetry and Broken-Symmetry in Molecular Orbital Descriptions of Unstable Molecules. 3. The Nature of Chemical Bonds of Spin Frustrated System.2009
- Author(s)
  T.Kawakami
- Journal Title
  
  J.Phys.Chem.A 113
  
  Pages: 15281-15297
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350070
[Journal Article] Transition State Optimization Based on Approximate Spin-projected(AP) method2009
- Author(s)
  T. Saito, S. Nishihara, Y. Kataoka, Y. Nakanishi, T. Matsui, Y. Kitagawa, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  Chem. Phys. Lett
  
  Volume: 483 Pages: 168-171
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] N-bands Hubbard models IV. Copmparisons of electron- or hole-doped quatemary oxypictides LaOMPn superconductors with cuprates2008
- Author(s)
  K. Yamaguchi, S. Yamanaka, H. Isobe, M. Hagihara, D. Yamaki, M. Nishihara, Y. Kitagawa, T. Kawakami, M. Okumura
- Journal Title
  
  Int. J. Quant. Chem. 108
  
  Pages: 3016-3041
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18350008
[Journal Article] Theoretical studies on effects of hydrogen bonds attaching to cysteine ligands on 4Fe-4S clusters2008
- Author(s)
  Y. Kitagawa, M. Shoji, T. Saito, Y. Nakanishi, K. Koizumi, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  Jnt. J. Quant. Chem. 108
  
  Pages: 2881-2887
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18350008
[Journal Article] Theoretical studies on the structure and effective exchange integral (Jab) of an active site in oxyhemocyanin (oxyHc) by using approximately spin-projected geometry optimization (AP-opt) method2008
- Author(s)
  T. Saito, Y. Kitagawa, M. Shoji, Y. Nakanishi, M. Ito, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  Chem. Phys. Lett. 456
  
  Pages: 76-79
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18350008
[Journal Article] DFT study for the heterojunction effect in the precious metal clusters2008
- Author(s)
  M. Okumura, M. Kinoshita, H. Yabushita, Y. Kitagwa, T. Kawakami, K. Yamaguchi
- Journal Title
  
  Int. J. Quant. Chem. 108
  
  Pages: 3010-3018
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18350008
[Journal Article] Theoretical studies on the structure and effective exchange integral (J_<ab>)of an active site in oxyhemocyanin (oxyHc) by using approximately spin-projected geometry optimization (AP-opt) method2008
- Author(s)
 T. Saito, Y. Kitagawa, M. Shoji, Y. Nakanishi, M. Ito, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
 
 Chem. Phys. Lett. 456
 
 Pages: 76-79
- Peer Reviewed
- Data Source
 KAKENHI-PROJECT-18205023
[Journal Article] Theoretical investigation of the magnetic interactions of Ni_9 complexes2008
- Author(s)
  M. Shoji, Y Kitagawa, T . Kawakami, S. Yamanaka, M. Okumura, K. Yamaguchi
- Journal Title
  
  J. phys. Chem A. 112
  
  Pages: 4020-4028
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18350008
[Journal Article] Theory of chemical bonds in metalloenzymes XI. Full geometry optimization and vibration analysis of porphyrin iron-oxo species2008
- Author(s)
  M. Shoji, H. Isobe, T. Saito, Y. Kitagawa, S. Yamanaka, T. Kawakami, M. Okumura. K. Yamaguchi
- Journal Title
  
  Int. J. Quant. Chem. 108
  
  Pages: 2950-2965
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18350008
[Journal Article] Theoretical studies on the structure and effectiveexchange integral (J_<ab>) of an active site in oxyhemocyanin (oxyHc) by using approximately spin-projected geometry optimization (AP-opt) method2008
- Author(s)
 T. Saito, Y. Kitagawa, M. Shoji, Y.Nakanishi, M. Ito, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
 
 Chem. Phys. Lett. 456
 
 Pages: 76-79
- Data Source
 KAKENHI-PROJECT-18350008
[Journal Article] BS DFT and BS HDFT studies of Cr-Cr sextuple bond from the view point of electron correlation effects2008
- Author(s)
  Y. Kitagawa, Y. Nakanishi, T. Saito, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  Int. J. Quant. Chem., 108 (2008)2888-2895 108
  
  Pages: 2888-2895
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18350008
[Journal Article] Theory of Chemical Bonds in Metalloenzymes. VII. Hybrid-Density Functional Theory Studies on the Electronic Structures of P452008
- Author(s)
  M. Shoii, H. Isobe, T. Saito, H. Yabushita, K. Koizumi, Y. Kitagawa, S. Yamanaka, T. Kawakami, M. Okumura, M. Hagiwara, K. Yamaguchi
- Journal Title
  
  Int. J. Quant. Chem. 108
  
  Pages: 631-650
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18350008
[Journal Article] Theoretical studies of radical spin arrangements in the cavity of nanoporous complexes2007
- Author(s)
  T.Kawakami, M.Takenaka, Y.Nishimura, Y.Kitagawa, M.Okumura, Y.Yamaguchi, S.Takamizawa, W.Mori
- Journal Title
  
  Polyhedron 26
  
  Pages: 2367-2374
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750005
[Journal Article] Assignments of the Mossbauer spectra of an inorganic [8Fe-7S] complex based on the first-principle calculations2007
- Author(s)
  M. Shoji, T. Saito, R. Takeda, Y. Kitagawa, T. Kawakami, S. Yamanaka, M. Okumura, K. Yamaguchi
- Journal Title
  
  Chem. Phys. Lett. 446
  
  Pages: 228-232
- Data Source
  KAKENHI-PROJECT-18350008
[Journal Article] Theoretical study of the change in the magnetism and conductivity of diethylspirobiphenalenyl2007
- Author(s)
  M. Takenaka, T. Taniguchi, T. Kawakami, Y. Kitagawa, M. Okumura, K. Yamaguchi
- Journal Title
  
  Chem. Lett. 36
  
  Pages: 1000-1001
- NAID
  10019744092
- Data Source
  KAKENHI-PROJECT-18350008
[Journal Article] 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] Theory of chemical bonds in metallo-enzymes VI : Manganese-oxo bonds in the photosynthesis II system2007
- Author(s)
  K. Yamaguchi, S. Yamanaka, H. Isobe, M. Shoji, K. Koizumi, Y. Kitagawa, T. Kawakami, M. Okumura
- Journal Title
  
  Polyhedron 26
  
  Pages: 2216-2224
- Data Source
  KAKENHI-PROJECT-18350008
[Journal Article] W. Mori Theoretical studies of radical spin arrangements in the cavity of nanoporous complexes2007
- Author(s)
  T. Kawakami, M. Takenaka, Y. Nishimura, Y. Kitagawa, M. Okumura, Y. Yamaguchi, S. Takamizawa
- Journal Title
  
  Polyhedron 26
  
  Pages: 2367-2374
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750005
[Journal Article] Theoretical studies of radical spin arrangements in the cavity of nanoporous complexes2007
- Author(s)
  T. Kawakami, et. al.
- Journal Title
  
  Polyhedron 26
  
  Pages: 2367-2374
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750005
[Journal Article] Theoretical studies of radical spin arrangements in the cavity of nano-porous complexes2007
- Author(s)
  T. Kawakami
- Journal Title
  
  Polyhedron 26
  
  Pages: 2367-2374
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350070
[Journal Article] Theoretical calculations of magnetic interactions in frustrated antiferromagnetic cluster2006
- Author(s)
  T.Kawakami
- Journal Title
  
  Mol. Cryst. Liq. Cryst. 455
  
  Pages: 135-141
- Data Source
  KAKENHI-PROJECT-18350008
[Journal Article] Theoretical calculations of magnetic interactions in frustrated antiferromagnetic cluster.2006
- Author(s)
  Kawakami, T, Taniguchi, T, Shoji, M. et al.
- Journal Title
  
  Mol. Cryst. Liq. Cryst. 455
  
  Pages: 135-141
- Data Source
  KAKENHI-PROJECT-18205023
[Journal Article] A general algorithm for calculation of Heisenberg exchange integral J in multispin systems2006
- Author(s)
  M. Shoji, K. Koizumi, Y. Kitagawa, T. Kawakami, S. Yamanaka, M. Okumura, K. Yamaguchi
- Journal Title
  
  Chem. Phys. Lett. 432
  
  Pages: 343-347
- Data Source
  KAKENHI-PROJECT-18350008
[Journal Article] A hybrid density-functional study of the one-dimensional ferromagnetic ordering...2006
- Author(s)
  Taniguchi, T, Kawakami, T, Nishimura, Y. et al.
- Journal Title
  
  Chem. Phys. Lett. 420
  
  Pages: 397-400
- Data Source
  KAKENHI-PROJECT-18205023
[Journal Article] 紙上セミナー分子磁性の理論(その13)有機強磁性高分子および有機強磁性金属の分子設計2005
- Author(s)
  川上貴資
- Journal Title
  
  固体物理 40
  
  Pages: 855-869
- Data Source
  KAKENHI-PROJECT-15750120
[Journal Article] Possibilities of Molecular-based Spintoronics of DNA Wires, Sheets and Related Materials2005
- Author(s)
  T.Kawakami
- Journal Title
  
  Int.J.Quant.Chem. 105
  
  Pages: 655-671
- Data Source
  KAKENHI-PROJECT-15750120
[Journal Article] Theoretical direct evaluation of inter-dimer J values in BETS salts2005
- Author(s)
  T.Kawakami
- Journal Title
  
  Synthetic Metals 24
  
  Pages: 2382-2388
- Data Source
  KAKENHI-PROJECT-15750120
[Journal Article] 紙上セミナー分子磁性の理論(その14)Cuoと等電子的なπ-d,π-Rおよび関連物質系の分子設計2005
- Author(s)
  川上貴資
- Journal Title
  
  固体物理 40
  
  Pages: 931-946
- Data Source
  KAKENHI-PROJECT-15750120
[Journal Article] Theoretical studies on magnetic interaction in one-dimensional CuBrn chains2005
- Author(s)
  T.Kawakami
- Journal Title
  
  Synthetic Metals 154
  
  Pages: 317-320
- Data Source
  KAKENHI-PROJECT-15750120
[Journal Article] Theoretical studies on magnetic interaction in one-dimensional spin chains of hydrogen atoms (Hn) and copper bromide (CunBrm).2004
- Author(s)
  T.Kawakami
- Journal Title
  
  Int.J.Quant.Chem. 100
  
  Pages: 907-917
- Data Source
  KAKENHI-PROJECT-15750120
[Journal Article] Theoretical studies on magnetic interaction in one-dimensional spin chains of hydrogen atoms (Hn) and copper bromide (CunBrn)2004
- Author(s)
  T.Kawakami
- Journal Title
  
  Int.J.Quant.Chem. 100
  
  Pages: 907-917
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-14204061
[Journal Article] Theoretical studies on magnetic interaction in one-dimensional spin chains of hydrogen atoms (Hn) and copper bromide (CunBrm).2004
- Author(s)
  T.Kawakami
- Journal Title
  
  Int.J.Quantum Chem. 100
  
  Pages: 907-917
- Data Source
  KAKENHI-PROJECT-14204061
[Journal Article] Theoretical studies on magnetic interactions in many types of organic donor salts : BEDT-TTF, BETS, TMTTF and TMTSF2003
- Author(s)
  T.Kawakami
- Journal Title
  
  Polyhedron 22
  
  Pages: 2051-2065
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-14204061
[Journal Article] Theoretical determination of all the effective parameters in the BETS related crystals by HF and DFT methods2003
- Author(s)
  T.Kawakami
- Journal Title
  
  Synthetic Metals 133-134
  
  Pages: 565-567
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-14204061
[Journal Article] Theoretical analysis of magnetic parameters between donors in BEDT-TTF, BETS, TMTTF and TMTSF crystals2003
- Author(s)
  T.Kawakami
- Journal Title
  
  Synthetic Metals 137
  
  Pages: 1259-1260
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-14204061
[Journal Article] Theoretical studies on p-d magnetic interaction between BETS donor and transition metal halides in k- and l-BETS2MX4 crystals2002
- Author(s)
  T.Kawakami
- Journal Title
  
  Mol.Cryst.Liq.Cryst. 379
  
  Pages: 489-494
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-14204061
[Journal Article] Theoretical investigation of magnetic parameters in two dimensional sheets of pure organic BEDT-TTF and BETS molecules by using ab initio MO and DFT methods2002
- Author(s)
  T.Kawakami
- Journal Title
  
  Mol.Phys. 100
  
  Pages: 2641-2652
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-14204061
[Journal Article] Theoretical studies on p-d magnetic interaction between BETS donor and transition metal halides in k-and I-BETS2MX4 crystals2002
- Author(s)
  T.Kawakami
- Journal Title
  
  Mol.Cryst.Liq.Cryst. 379
  
  Pages: 489-494
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-14204061
[Journal Article] Theoretical Studies on Magnetic Properties of TCNQ Organic Crystals with Ab initio and DFT Methods2002
- Author(s)
  T.Kawakami
- Journal Title
  
  Mol.Cryst.Liq.Cryst. 376
  
  Pages: 411-416
- Description
  「研究成果報告書概要(和文)」より
- Data Source
  KAKENHI-PROJECT-14204061
[Journal Article] Theoretical study about adsorption of O2 molecule on aromatic hydrocarbon
- Author(s)
  K.Kinoshita, T.Kawakami, et al.
- Journal Title
  
  Polyhedron
  
  Volume: (in press 未定)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750005
[Journal Article] THEORETICAL STUDIES OF RADICAL SPIN ARRANGEMENTS IN THE CAVITY OF NANOPOROUS COMPLEXES
- Author(s)
  T.Kawakami, et al.
- Journal Title
  
  Polyhedron
  
  Volume: (in press 未定)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750005
[Journal Article] AB INITIO STUDY OF MAGNETIC INTERACTIONS OF DIDEHYDRONATED POLYENE DIRADICALS
- Author(s)
  K.Kanda, S.Yamanaka, T.Saito, S.Nishihara, Y.Kitagawa, T.Kawakami, M.Okumura, K.Yamaguchi
- Journal Title
  
  Polyhedron (印刷中)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750005
[Journal Article] GROUND STATE SEARCHES FOR SPIN CLUSTERS USING CONTINUOUS OPTIMIZATION METHODS
- Author(s)
  A.Oda, T.Kawakami, Y.Kitagawa, M.Okumura, O,Takahashi
- Journal Title
  
  Polyhedron (印刷中)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750005
[Journal Article] UNO-and ULO-MRCC(Mk), AP-UCC and AP-UBD Approaches to Diradical Systems
- Author(s)
  S.Nishihara, T.Kawakami, et al.
- Journal Title
  
  Int.J.Quant.Chem.
  
  Volume: (in press 未定)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750005
[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 Polymers
- Author(s)
  Y.Kataoka, T.Kawakami, et al.
- Journal Title
  
  Supramolecular Chemistry
  
  Volume: (in press 未定)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750005
[Journal Article] THEORETICAL STUDIES OF d-d AND d-pi-d MAGNETIC INTERACTIONS IN (EDT-TTFVO)2FeBr4 CRYSTALS
- Author(s)
  M.Takenaka, T.Kawakami, et al.
- Journal Title
  
  Polyhedron
  
  Volume: (in press 未定)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750005
[Journal Article] Potential Energy Curve for Ring-Opening Reactions : Comparison Between Broken-Symmetry and Multireference Coupled Cluster Methods
- Author(s)
  T.Saito, N.Yasuda, Y.Kataoka, Y.Nakanishi, Y.Kitagawa, T.Kawakami, S.Yamanaka, M.Okumura, K.Yamaguchi
- Journal Title
  
  J.Phys.Chem. (印刷中)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750005
[Journal Article] THEORETICAL STUDIES OF d-d AND d-pi-d MAGNETIC INTERACTIONS IN (EDT-TTFVO)2FeBr4 CRYSTALS
- Author(s)
  M.Takenaka, T.Kawakami, A.Ito, K.Kinoshita, Y.Kitagawa, S.Yamanaka, K.Yamaguchi, M.Okumura
- Journal Title
  
  Polyhedron (印刷中)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750005
[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
- Author(s)
  Y.Kataoka, Y.Miyazaki, K.Sato, Y.Saito, Y.Nakanishi, Y.Kitagawa, T.Kawakami, M.Okumura, K.Yamaguchi, W.Mori
- Journal Title
  
  Polymers Supramolecular Chemistry (印刷中)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750005
[Journal Article] Theoretical Study of Absorption spectrum of Dirhodium Tetracarboxylate Complex Rh2(CH3COO)4(H2O)2 in Aqueous Solution Revisited
- Author(s)
  Y.Kataoka, T.Kawakami, et al.
- Journal Title
  
  Supramolecular Chemistry
  
  Volume: (in press 未定)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750005
[Journal Article] Theoretical study about adsorption of O2 molecule on aromatic hydrocarbon
- Author(s)
  K.Kinoshita, T.Saito, T.Kawakami, Y.Kitagawa, S.Yamanaka, M.Okumura
- Journal Title
  
  Polyhedron (印刷中)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750005
[Journal Article] Theoretical Study of Absorption spectrum of Dirhodium Tetracarboxylate Complex Rh2(CH3COO)4(H2O)2 in Aqueous Solution
- Author(s)
  Y.Kataoka, Y.Kitagawa, T.Saito, Y.Nakanishi, K.Sato, Y.Miyazaki, T.Kawakami, M.Okumura, W.Mori, K.Yamaguchi
- Journal Title
  
  Revisited Supramolecular Chemistry (印刷中)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750005
[Journal Article] AB INITIO STUDY OF MAGNETIC INTERACTIONS OF DIDEHYDRONATED POLYENE DIRADICALS
- Author(s)
  K.Kanda, T.Kawakami, et al.
- Journal Title
  
  Polyhedron
  
  Volume: (in press 未定)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750005
[Journal Article] GROUND STATE SEARCHES FOR SPIN CLUSTERS USING CONTINUO US OPTIMIZATION METHODS
- Author(s)
  A.Oda, T.Kawakami, et al.
- Journal Title
  
  Polyhedron
  
  Volume: (in press 未定)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750005
[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] NO- and ULO-MRCC(Mk), AP-UCC and AP-UBD Approaches to Diradical Systems Int.
- Author(s)
  S.Nishihara, S.Yamanaka, T.Saito, Y.Kitagawa, T.Kawakami, M.Okumura, K.Yamaguchi
- Journal Title
  
  J.Quant.Chem. (印刷中)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750005
[Journal Article] Theoretical studies of radical spin arrangements in the cavity of nanoporous complexes
- Author(s)
  T.Kawakami, K.Kinoshita, A.Ito, Y.Kataoka, Y.Kitagawa, S.Yamanaka, K.Yamaguchi, M.Okumura
- Journal Title
  
  Polyhedron (印刷中)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750005
[Journal Article] Potential Energy Curve for Ring-Opening Reactions : Comparison Between Broken-Symmetry and Multireference Coupled Cluster Methods
- Author(s)
  S.Toru, T.Kawakami, et al.
- Journal Title
  
  J.Phys.Chem.
  
  Volume: (in press 未定)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19750005
[Presentation] 量子化学に基づく強電子相関系の分子物性の解析　-光合成酸素発生中心(PSII-OEC)へのアプローチ-2023
- Author(s)
  川上貴資
- Organizer
  近畿化学協会コンピュータ化学部会
- Invited
- Data Source
  KAKENHI-PROJECT-20K05528
[Presentation] Mn三核錯体(Mn(IV)3,Mn(IV)2Mn(III))の電子状態と磁気的相互作用に関するCAS法による解析2023
- Author(s)
  ○川上貴資,鳥居真人,宮川晃一,山中秀介,奥村光隆,中嶋隆人,山口兆
- Organizer
  第103日本化学会春季年会
- Data Source
  KAKENHI-PROJECT-20K05528
[Presentation] Theoretical studies on magnetic interactions in trinuclear manganese complexes by CASCI methods2022
- Author(s)
  ○Takashi Kawakami, Masato Torii, Koichi Miyagawa, Shusuke Yamanaka, Mitsutaka Okumura, Takahito Nakajima, Kizashi Yamaguchi
- Organizer
  Int. Conf. on Molecular Spintronics Based on Coordination Compounds & Int. Symp. on Frontier and Perspectives of Molecule-Based Magnets
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-20K05528
[Presentation] Mn三核錯体([Mn(IV)3O4]4+)の電子状態と磁気的相互作用に関するCASCI解析2022
- Author(s)
  ○川上貴資・鳥居真人・宮川晃一・山中秀介・奥村光隆・中嶋隆人・山口兆
- Organizer
  第16回分子科学討論会
- Data Source
  KAKENHI-PROJECT-20K05528
[Presentation] 高原子価Mn三核錯体([Mn3(IV)O4]4+)の電子状態と磁気的相互作用に関するCASCI-DMRG法による解析2022
- Author(s)
  川上貴資・土川真理恵・鳥居真人・宮川晃一・山中秀介・奥村光隆・中嶋隆人・山口兆
- Organizer
  第102日本化学会春季年会
- Data Source
  KAKENHI-PROJECT-20K05528
[Presentation] Theoretical calculations by hybrid-DFT and DMRG-CASCI methods for effective exchange integrals in binuclear manganese complex model for OEC PSII2022
- Author(s)
  ○Takashi Kawakami, Masato Torii, Koichi Miyagawa, Hiroshi Isobe, Mitsuo Shoji, Shusuke Yamanaka, Mitsutaka Okumura, Takahito Nakajima, Kizashi Yamaguchi
- Organizer
  ICPR(International Congress on Photosynthesis Research) 2022
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-20K05528
[Presentation] Mn三核錯体(YMn3O4)での電子状態と磁気的相互作用に関するCASCI-DMRG,-QMC法による解析2021
- Author(s)
  川上　貴資・土川　真理恵・鈴木　雄太・宮川　晃一・山中　秀介・奥村　光隆・中嶋　隆人・山口　兆
- Organizer
  分子科学会
- Data Source
  KAKENHI-PROJECT-20K05528
[Presentation] Mn三核錯体(YMn3O4)の競合する磁気的相互作用経路に関するhybrid DFT法およびCASCI-DMRG法による解析2021
- Author(s)
  川上貴資、土川真理恵、鈴木雄太、宮川晃一、山中秀介、奥村光隆、中嶋隆人、山口兆
- Organizer
  コンピュータ化学会
- Data Source
  KAKENHI-PROJECT-20K05528
[Presentation] Mn-O2-Mn構造での磁気的相互作用に関するQMC-CASCI法による解析2021
- Author(s)
  川上貴資・鈴木雄太・土川真理恵・宮川晃一・山中秀介・奥村光隆・中嶋隆人・山口兆
- Organizer
  第101回日本化学会春季年会
- Data Source
  KAKENHI-PROJECT-20K05528
[Presentation] Beyond-DFT Calculations by DMRG CAS methods for Effective Exchange Integrals in Binuclear Manganese Complex2021
- Author(s)
  T. Kawakami, K. Miyagawa, Y. Suzuki, H. Isobe, M. Shoji, S. Yamanaka, M. Okumura, T. Nakajima, and K. Yamaguchi
- Organizer
  ACMM
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-20K05528
[Presentation] 金担持触媒における金―担体間相互作用に関する理論的研究2014
- Author(s)
  ○多田　幸平・古賀　裕明・坂田　晃平・小國　敦・北河　康隆・川上　貴資・山中　秀介・奥村　光隆
- Organizer
  春年会
- Place of Presentation
  名大
- Data Source
  KAKENHI-PROJECT-24550024
[Presentation] 零磁場分裂定数Dの分子軌道法による産出と新規単分子磁石への指針2014
- Author(s)
  川上貴資
- Organizer
  日本化学会第94春季年会
- Place of Presentation
  名古屋大学
- Data Source
  KAKENHI-PROJECT-23350064
[Presentation] Mn錯体の構造と磁性の相関についての研究2014
- Author(s)
  ○小見　恭平・北河　康隆・川上　貴資・山中　秀介・山口　兆・奥村　光隆
- Organizer
  春年会
- Place of Presentation
  名大
- Data Source
  KAKENHI-PROJECT-24550024
[Presentation] 零磁場分裂定数Dの分子軌道法による算出と新規単分子磁石への指針2014
- Author(s)
  ○川上　貴資・吉村　翔平・木下　啓二・北河　康隆・山中　秀介・山口　兆・奥村　光隆
- Organizer
  春年会
- Place of Presentation
  名大
- Data Source
  KAKENHI-PROJECT-24550024
[Presentation] 弾性散乱Green関数法を用いた開殻一重項分子系の化学修飾による電子物性の変化に関する理論的研究2014
- Author(s)
  ○木下　啓二・川上　貴資・吉村　翔平・北河　康隆・山中　秀介・奥村　光隆
- Organizer
  春年会
- Place of Presentation
  名大
- Data Source
  KAKENHI-PROJECT-24550024
[Presentation] TbPc2錯体におけるf-π電子間の磁気的相互作用に関する理論的研究2014
- Author(s)
  ○北河　康隆・倉橋　裕幸・吉村　翔平・加藤　恵一・川上　貴資・山中　秀介・山下　正廣・奥村　光隆
- Organizer
  春年会
- Place of Presentation
  名大
- Data Source
  KAKENHI-PROJECT-24550024
[Presentation] TbPc2錯体におけるフタロシアニンの回転による電子状態変化の理論的研究2014
- Author(s)
  ○倉橋　裕幸・吉村　翔平・北河　康隆・加藤　恵一・川上　貴資・山中　秀介・山下　正廣・奥村　光隆
- Organizer
  春年会
- Place of Presentation
  名大
- Data Source
  KAKENHI-PROJECT-24550024
[Presentation] 零磁場分裂定数 D の分子軌道法による算出と新規単分子磁石への指針2014
- Author(s)
  川上貴資
- Organizer
  日本化学会第94春季年会
- Place of Presentation
  名古屋大学
- Data Source
  KAKENHI-PROJECT-23350064
[Presentation] Theoretical studies of electronic conductivity of aromatic hydrocarbons using green's function-based elastic scattering theory2013
- Author(s)
  Keiji Kinoshita, T. Kawakami
- Organizer
  Sanibel2013
- Place of Presentation
  USA
- Data Source
  KAKENHI-PROJECT-24550024
[Presentation] 単分子磁石の零磁場分裂定数Dの分子軌道法による算出2013
- Author(s)
  川上貴資，木下啓二，伊藤章，吉村翔平，北河康隆，山中秀介，山口兆，奥村光隆
- Organizer
  グランドチャレンジ
- Place of Presentation
  東大
- Data Source
  KAKENHI-PROJECT-24550024
[Presentation] フェルダジルラジカルを用いた新規金属錯体o-PyDV･M(hfac)2 ( M = Mn, Ni, Cu, Co )の構造と磁性2013
- Author(s)
  新福泰弘,山口博則,小野俊雄,川上貴資,細越裕子
- Organizer
  物理学会
- Place of Presentation
  徳島
- Data Source
  KAKENHI-PROJECT-24550024
[Presentation] Theoretical studies of O2 molecule arrangement as radical spin by benzene-ring interaction2013
- Author(s)
  Takashi Kawakami, Keiji Kinoshita, Shohei Yoshimura, Yasutaka Kitagawa, Shusuke Yamanaka, Kizashi Yamaguchi, Mitsutaka Okumura
- Organizer
  RPGR2013
- Place of Presentation
  東工大
- Data Source
  KAKENHI-PROJECT-24550024
[Presentation] 単核錯体のゼロ磁場分裂定数Dの分子軌道法による計算2013
- Author(s)
  吉村　翔平・木下　啓二・伊藤　章・川上　貴資・北河　康隆・山中　秀介・奥村　光隆
- Organizer
  日本化学会春年会
- Place of Presentation
  立命大草津
- Data Source
  KAKENHI-PROJECT-24550024
[Presentation] Theoretical investigations of the magnetic properties in the Mn12O12 single-molecule magnets2013
- Author(s)
  S. Yoshimura, T. Kawakami, K. Kinoshita, Y. Kitagawa, S. Yamanaka, M. Okumura
- Organizer
  第7回日露WS
- Place of Presentation
  淡路
- Data Source
  KAKENHI-PROJECT-24550024
[Presentation] 多核金クラスター錯体の光学的性質に関する理論的研究2013
- Author(s)
  ○林祥生，多田幸平，坂田晃平，北河康隆，川上貴資，山中秀介，奥村光隆
- Organizer
  分子科学討論会
- Place of Presentation
  京都
- Data Source
  KAKENHI-PROJECT-24550024
[Presentation] 金属錯体のゼロ磁場分裂定数Dの分子軌道法による計算2013
- Author(s)
  ○吉村翔平・伊藤章・木下啓二・川上貴資・北河康隆・山中秀介・奥村光隆
- Organizer
  理論化学討論会
- Place of Presentation
  福岡
- Data Source
  KAKENHI-PROJECT-24550024
[Presentation] テルビウムーフタロシアニン二層型錯体の磁気的性質に関する理論的研究2013
- Author(s)
  吉村翔平・北河康隆・木下啓二・川上貴資・山中秀介・奥村光隆
- Organizer
  錯体討論会
- Place of Presentation
  沖縄
- Data Source
  KAKENHI-PROJECT-24550024
[Presentation] ダブルデッカー型フタロシアニンTb(III)錯体の構造および電子状態に関する理論的研究2013
- Author(s)
  ○北河康隆，吉村翔平，加藤恵一，川上貴資，山中秀介，山下正廣，奥村光隆
- Organizer
  分子科学討論会
- Place of Presentation
  京都
- Data Source
  KAKENHI-PROJECT-24550024
[Presentation] フェナレニル骨格を持つ芳香族炭化水素の電気伝導性に関する理論研究2013
- Author(s)
  木下　啓二・川上　貴資・伊藤　章・吉村　翔平・北河　康隆・山中　秀介・奥村　光隆
- Organizer
  日本化学会春年会
- Place of Presentation
  立命大草津
- Data Source
  KAKENHI-PROJECT-24550024
[Presentation] Theoretical calculations of zero-field splitting parameter D for single molecular magnets2013
- Author(s)
  T. Kawakami, K. Kinoshita, S. Yoshimura, Y. Kitagawa, S. Yamanaka, K. Yamaguchi, M. Okumura
- Organizer
  日本チェコ理論化学
- Place of Presentation
  奈良
- Invited
- Data Source
  KAKENHI-PROJECT-24550024
[Presentation] フェルダジル系ビラジカルを用いた新規磁気格子の構築2013
- Author(s)
  ○岩瀬賢治・永田慎太朗・山口博則・小野俊雄・下川統久朗・松尾晶・金道浩一・野尻浩之・川上貴資・細越裕子
- Organizer
  第52回電子スピンサイエンス学会年会
- Place of Presentation
  大宮
- Data Source
  KAKENHI-PROJECT-24550024
[Presentation] 塩素吸着金クラスターからの水素による塩素除去に関する理論的研究2013
- Author(s)
  ○多田幸平，植田洸生，林祥生，坂田晃平，山中秀介，北河康隆，川上貴資，奥村光隆
- Organizer
  分子科学討論会
- Place of Presentation
  京都
- Data Source
  KAKENHI-PROJECT-24550024
[Presentation] フェナレニル骨格を持つ芳香族炭化水素の電気伝導性に関する理論研究2013
- Author(s)
  ○木下啓二・川上貴資・伊藤章・吉村翔平・北河康隆・山中秀介・奥村光隆
- Organizer
  理論化学討論会
- Place of Presentation
  福岡
- Data Source
  KAKENHI-PROJECT-24550024
[Presentation] 分子磁性体Pd(dmit)2にラマン・IRスペクトルに関する分子軌道法を用いた解析2013
- Author(s)
  伊藤章・○川上貴資・木下啓二・吉村翔平・北河康隆・山中秀介・奥村光隆
- Organizer
  理論化学討論会
- Place of Presentation
  福岡
- Data Source
  KAKENHI-PROJECT-24550024
[Presentation] 線形応答関数による塩素原子吸着金クラスターの電子構造解析2013
- Author(s)
  ○植田洸生，多田幸平，小見恭平，山中秀介，川上貴資，北河康隆，中村春木，山口兆，奥村光隆
- Organizer
  分子科学討論会
- Place of Presentation
  京都
- Data Source
  KAKENHI-PROJECT-24550024
[Presentation] 分子磁性体Pd(dmit)2のラマン・IRスペクトルに関する分子軌道法を用いた解析2013
- Author(s)
  伊藤　章・木下　啓二・吉村　翔平・川上　貴資・北河　康隆・山中　秀介・奥村　光隆
- Organizer
  日本化学会春年会
- Place of Presentation
  立命大草津
- Data Source
  KAKENHI-PROJECT-24550024
[Presentation] CuM錯体の有効交換積分値計算における汎関数および基底関数依存性2013
- Author(s)
  ○北河康隆・畑ヶ宇宙・松井亨・川上貴資・山中秀介・奥村光隆
- Organizer
  理論化学討論会
- Place of Presentation
  福岡
- Data Source
  KAKENHI-PROJECT-24550024
[Presentation] 単分子磁石Mn12O12のゼロ磁場分裂に関する理論的研究2013
- Author(s)
  ○吉村翔平，木下啓二，川上貴資，北河康隆，山中秀介，奥村光隆
- Organizer
  分子科学討論会
- Place of Presentation
  京都
- Data Source
  KAKENHI-PROJECT-24550024
[Presentation] 芳香族炭化水素への酸素吸着と電気伝導への影響2013
- Author(s)
  ○木下啓二，川上貴資，吉村翔平，北河康隆，山中秀介，奥村光隆
- Organizer
  分子科学討論会
- Place of Presentation
  京都
- Data Source
  KAKENHI-PROJECT-24550024
[Presentation] スピン及び結合次数に対する線形応答関数に基づくQM/MM境界問題への理論的アプローチ2013
- Author(s)
  ○山中秀介，中田一人，北河康隆，川上貴資，山口兆，奥村光隆，中村春木
- Organizer
  分子科学討論会
- Place of Presentation
  京都
- Data Source
  KAKENHI-PROJECT-24550024
[Presentation] Theoretical calculations of zero-field splitting parameter D for single molecular magnets2013
- Author(s)
  Takashi Kawakami, Keiji Kinoshita, Shohei Yoshimura, Yasutaka Kitagawa, Shusuke Yamanaka, Kizashi Yamaguchi, Mitsutaka Okumura
- Organizer
  第7回日露WS
- Place of Presentation
  淡路
- Invited
- Data Source
  KAKENHI-PROJECT-24550024
[Presentation] Theoretical studies of molecular structures and magnetic properties on polynuclear metal complexes2013
- Author(s)
  Y. Kitagawa, T. Kawakami, S. Yamanaka, M. Okumura
- Organizer
  日本チェコ理論化学
- Place of Presentation
  奈良
- Invited
- Data Source
  KAKENHI-PROJECT-24550024
[Presentation] Theoretical study of magnetism of Mn clusters using general spin oribital DFT2013
- Author(s)
  S. Yamanaka, Y. Kitagawa, T. Kawakami, M. Okumura, H. Nakamura, K. Yamaguchi
- Organizer
  日本チェコ理論化学
- Place of Presentation
  奈良
- Invited
- Data Source
  KAKENHI-PROJECT-24550024
[Presentation] 単分子磁石の零磁場分裂定数 D の分子軌道法による算出2013
- Author(s)
  川上貴資
- Organizer
  第7回分子科学討論会
- Place of Presentation
  京都テルサ
- Data Source
  KAKENHI-PROJECT-23350064
[Presentation] 単分子磁石の零磁場分裂定数Dの分子軌道法による算出とその寄与分類2013
- Author(s)
  川上　貴資・木下　啓二・伊藤　章・吉村　翔平・北河　康隆・山中　秀介・山口　兆・奥村　光隆
- Organizer
  日本化学会春年会
- Place of Presentation
  立命大草津
- Data Source
  KAKENHI-PROJECT-24550024
[Presentation] Theoretical studies on electronic conductivity of aromatic hydrocarbons as models of graphene using Green's functionbased elastic scattering theory2013
- Author(s)
  Keiji Kinoshita, Takashi Kawakami, Shohei Yoshimura, Yasutaka Kitagawa, Shusuke Yamanaka, Mitsutaka Okumura
- Organizer
  RPGR2013
- Place of Presentation
  東工大
- Data Source
  KAKENHI-PROJECT-24550024
[Presentation] 単分子磁石の零磁場分裂定数Dの分子軌道法による算出2013
- Author(s)
  ○川上貴資，木下啓二，吉村翔平，北河康隆，山中秀介，山口兆，奥村光隆
- Organizer
  分子科学討論会
- Place of Presentation
  京都
- Data Source
  KAKENHI-PROJECT-24550024
[Presentation] The Electronic Conductivity of Zethrene as Open-Singlet Molecule by Green's Function Based Elastic Scattering Theory2013
- Author(s)
  Keiji Kinoshita, Takashi Kawakami, Shohei Yoshimura, Yasutaka Kitagawa, Shusuke Yamanaka, Mitsutaka Okumura
- Organizer
  第7回日露WS
- Place of Presentation
  淡路
- Data Source
  KAKENHI-PROJECT-24550024
[Presentation] 分子磁性体Pd(dmit)2のラマン・IRスペクトルに対する分子軌道法を用いた考察2012
- Author(s)
  伊藤章，木下啓二，吉村翔平，川上貴資，山中秀介，北河康隆，奥村光隆
- Organizer
  分子科学討論会
- Place of Presentation
  東大
- Data Source
  KAKENHI-PROJECT-24550024
[Presentation] 単分子磁石の零磁場分裂定数Dの分子軌道法による算出2012
- Author(s)
  川上貴資，木下啓二，伊藤章，吉村翔平，北河康隆，山中秀介，山口兆，奥村光隆
- Organizer
  分子科学討論会
- Place of Presentation
  東大
- Data Source
  KAKENHI-PROJECT-24550024
[Presentation] ラジカル性を持つ芳香族炭化水素への酸素分子への吸着に関する理論研究2012
- Author(s)
  木下啓二，伊藤章，吉村翔平，川上貴資，北河康隆，山中秀介，奥村光隆
- Organizer
  分子科学討論会
- Place of Presentation
  東大
- Data Source
  KAKENHI-PROJECT-24550024
[Presentation] ゼロ磁場分裂定数Dの分子軌道法による計算2012
- Author(s)
  吉村翔平，中島諒，伊藤章，木下啓二，川上貴資，北河康隆，山中秀介，奥村光隆
- Organizer
  分子科学討論会
- Place of Presentation
  東大
- Data Source
  KAKENHI-PROJECT-24550024
[Presentation] グラフェン及び芳香族炭化水素への酸素分子の相互作用に関する理論研究2012
- Author(s)
  木下・川上・北河・山中・奥村
- Organizer
  ナノ学会
- Place of Presentation
  阪大
- Data Source
  KAKENHI-PROJECT-24550024
[Presentation] Theoretical Studies on the interaction of Oxygen Molecule to Graphene and Aromatic Hydrocarbons2012
- Author(s)
  Keiji Kinoshita, Akira Ito, Shohei Yoshimura, Takashi Kawakami, Yasutaka Kitagawa, Shusuke Yamanaka, Mitsutaka Okumura
- Organizer
  ICMM2012
- Place of Presentation
  USA オーランド
- Data Source
  KAKENHI-PROJECT-24550024
[Presentation] Theoretical Studies on Adsorption of Oxygen Molecules onto Phenalenyl and its Derivatives as Radical Aromatic Hydrocarbons2012
- Author(s)
  Keiji Kinoshita, Akira Ito, Shohei Yoshimura, Takashi Kawakami, Yasutaka Kitagawa, Shusuke Yamanaka, Mitsutaka Okumra
- Organizer
  ICQC2012
- Place of Presentation
  USA Colorado
- Data Source
  KAKENHI-PROJECT-24550024
[Presentation] 零磁場分裂定数の算出プログラムの開発および単分子磁石等への適用2011
- Author(s)
  川上貴資, et al.
- Organizer
  次世代ナノシンポジウム
- Place of Presentation
  甲南大学(兵庫)
- Data Source
  KAKENHI-PROJECT-19750005
[Presentation] 単分子磁石の零磁場分裂定数Dの分子軌道法による算出2011
- Author(s)
  川上貴資, et al.
- Organizer
  日本化学会春季年会
- Place of Presentation
  神奈川大学(神奈川)
- Data Source
  KAKENHI-PROJECT-19750005
[Presentation] グラフェンへの酸素分子の吸着に関する芳香族炭化水素分子での理論的研究2011
- Author(s)
  木下啓二, 川上貴資, et al.
- Organizer
  日本化学会春季年会
- Place of Presentation
  神奈川大学(神奈川)
- Data Source
  KAKENHI-PROJECT-19750005
[Presentation] 酸素分子の低次元細孔への吸蔵や分子表面への吸着現象の理論計算2011
- Author(s)
  川上貴資, et al.
- Organizer
  次世代ナノシンポジウム
- Place of Presentation
  甲南大学(兵庫)
- Data Source
  KAKENHI-PROJECT-19750005
[Presentation] 単分子磁石の零磁場分裂定数Dの分子軌道法による算出2011
- Author(s)
  川上貴資
- Organizer
  日本化学会
- Place of Presentation
  神奈川大学
- Year and Date
  2011-03-29
- Data Source
  KAKENHI-PROJECT-19350070
[Presentation] 単分子磁石の零磁場分裂定数Dの分子軌道法による算出2011
- Author(s)
  川上貴資,武田亮,木下啓二,伊藤章,北河康隆,山中秀介,山口兆,奥村光隆
- Organizer
  日本化学会春季年会
- Place of Presentation
  神奈川大学
- Data Source
  KAKENHI-PROJECT-19750005
[Presentation] GROUND STATE SEARCHES FOR SPIN CLUSTERS USING CONTINUO US OPTIMIZATION METHODS2010
- Author(s)
  A.Oda, T.Kawakami, et al.
- Organizer
  ICMM12th
- Place of Presentation
  北京(中国)
- Data Source
  KAKENHI-PROJECT-19750005
[Presentation] 磁性分子としての酸素分子の低次元細孔への吸蔵や分子表面への吸着現象の理論計算2010
- Author(s)
  川上貴資, et al.
- Organizer
  分子科学討論会
- Place of Presentation
  大阪大学(大阪)
- Data Source
  KAKENHI-PROJECT-19750005
[Presentation] Theoretical study about adsorption of O2 molecule on aromatic hydrocarbon2010
- Author(s)
  K.Kinoshita, T.Kawakami, et al.
- Organizer
  ICMM12th
- Place of Presentation
  北京(中国)
- Data Source
  KAKENHI-PROJECT-19750005
[Presentation] AB INITIO STUDY OF MAGNETIC INTERACTIONS OF DIDEHYDRONATED POLYENE DIRADICALS2010
- Author(s)
  K.Kanda, T.Kawakami, et al.
- Organizer
  ICMM12th
- Place of Presentation
  北京(中国)
- Data Source
  KAKENHI-PROJECT-19750005
[Presentation] 磁性分子としての酸素分子の低次元細孔への吸蔵や分子表面への吸着現象の理論計算2010
- Author(s)
  川上貴資
- Organizer
  分子科学討論会
- Place of Presentation
  大阪大学
- Year and Date
  2010-10-14
- 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] THEORETICAL STUDIES OF RADICAL SPIN ARRANGEMENTS IN THE CAVITY OF NANOPOROUS COMPLEXES2010
- Author(s)
  川上貴資
- Organizer
  The 12th International Conference on Molecule-Based Magnets
- Place of Presentation
  北京(中国)
- Year and Date
  2010-10-08
- Data Source
  KAKENHI-PROJECT-19350070
[Presentation] 磁性分子としての酸素分子の低次元細孔への吸蔵や分子表面への吸着現象の理論計算2010
- Author(s)
  川上貴資,木下啓二,北河康隆,山口兆,奥村光隆
- Organizer
  日本化学会春季年会
- Place of Presentation
  近畿大学
- Data Source
  KAKENHI-PROJECT-19750005
[Presentation] 磁性分子としての酸素分子の低次元細孔への吸蔵や分子表面への吸着現象の理論計算2010
- Author(s)
  川上貴資, et al.
- Organizer
  日本化学会春季年会
- Place of Presentation
  近畿大学(大阪)
- Data Source
  KAKENHI-PROJECT-19750005
[Presentation] THEORETICAL STUDIES OF RADICAL SPIN ARRANGEMENTS IN THE CAVITY OF NANOPOROUS COMPLEXES2010
- Author(s)
  T.Kawakami, T.Kawakami, et al.
- Organizer
  ICMM12th
- Place of Presentation
  北京(中国)
- Data Source
  KAKENHI-PROJECT-19750005
[Presentation] 磁性分子としての酸素分子の低次元細孔への吸蔵や分子表面への吸着現象の理論計算2010
- Author(s)
  川上貴資,木下啓二,片岡祐介,北河康隆,山中秀介,山口兆,奥村光隆
- Organizer
  分子科学討論会
- Place of Presentation
  大阪大学
- Data Source
  KAKENHI-PROJECT-19750005
[Presentation] 気体吸蔵錯体中のホストーゲスト分子間の相互作用の空間探査2010
- Author(s)
  川上貴資, et al.
- Organizer
  次世代スパコンナノ統合シンポジウム
- Place of Presentation
  分子研(愛知)
- Data Source
  KAKENHI-PROJECT-19750005
[Presentation] THEORETICAL STUDIES OF d-d AND d-pi-d MAGNETIC INTERACTIONS IN (EDT-TTFVO)2FeBr4 CRYSTALS2010
- Author(s)
  M.Takenaka, T.Kawakami, et al.
- Organizer
  ICMM12th
- Place of Presentation
  北京(中国)
- Data Source
  KAKENHI-PROJECT-19750005
[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, et al.
- Organizer
  分子科学討論会
- Place of Presentation
  大阪大学(大阪)
- Data Source
  KAKENHI-PROJECT-19750005
[Presentation] 分子軌道法による相互作用パラメータの第一原理計算と磁性体等への展開2009
- Author(s)
  川上貴資,武田亮,庄司光男,新田浩也,北河康隆,山口兆,奥村光隆
- Organizer
  触媒討論会
- Place of Presentation
  宮崎大学
- Data Source
  KAKENHI-PROJECT-19750005
[Presentation] 気体吸蔵錯体中のホストーゲスト分子間の相互作用の空間探査2009
- Author(s)
  川上貴資, et al.
- Organizer
  分子科学討論会
- Place of Presentation
  名古屋大学
- Data Source
  KAKENHI-PROJECT-19750005
[Presentation] Theoretical studies of radical spin arrangements in the cavity of nanoporous complexes2009
- Author(s)
  T.Kawakami, et al.
- Organizer
  日露磁性国際会議
- Place of Presentation
  兵庫県淡路夢舞台(兵庫)
- Data Source
  KAKENHI-PROJECT-19750005
[Presentation] Quantum Dynamic Simulations for Single Molecular Magnets using Anisotropic Spin Models2008
- Author(s)
  T. Kawakami, et.al.
- Organizer
  ICMM08
- Place of Presentation
  イタリア, フローレンス
- Year and Date
  2008-09-21
- Data Source
  KAKENHI-PROJECT-19750005
[Presentation] 気体吸蔵錯体中のホスドーゲスト分子間の相互作用の空間探査2008
- Author(s)
  川上貴資, et.al.
- Organizer
  理論化学討論会
- Place of Presentation
  東京都慶応大学
- Year and Date
  2008-05-22
- Data Source
  KAKENHI-PROJECT-19750005
[Presentation] Second Derivative of Approximately Spin-Projected Energy (AP-hessian) for Diatomic Singlet Diradicals2008
- Author(s)
 Y. Kitagawa, T. Saito, Y. Nakanishi, M. Shoji, K. Koizumi, T. Kawakami, M. Okumura, K. Yamaguchi
- Organizer
 49^<th> Sanibel symposium
- Data Source
 KAKENHI-PROJECT-18350008
[Presentation] 気体吸蔵錯体中のホストーゲスト分子間の相互作用の空間探査2008
- Author(s)
  川上貴資, et. al.
- Organizer
  日本化学会春季年会
- Place of Presentation
  東京都立教大学
- Year and Date
  2008-03-26
- Data Source
  KAKENHI-PROJECT-19750005
[Presentation] Theoretical studies on magnetic interaction between host and guest molecules in nano-porous crystals2008
- Author(s)
  T. Kawakami, et.al.
- Organizer
  国際シンポジウム
- Place of Presentation
  知県分子研
- Year and Date
  2008-08-04
- Data Source
  KAKENHI-PROJECT-19750005
[Presentation] Theoretical studies on chemical bonding between Cu(II) and oxygen molecule in type 3 copper proteins2008
- Author(s)
 T. Saito, Y. Nakanishi, Y. Kitagawa, T. Kawakami, M. Okumura, K. Yamaguchi
- Organizer
 49^<th> Sanibel symposium
- Year and Date
 2008-03-01
- Data Source
 KAKENHI-PROJECT-18350008
[Presentation] Theoretical studies of radical spin arrangements in the cavity of nanoporous complexes2007
- Author(s)
  T. Kawakami, et. al.
- Organizer
  ISNA-12
- Place of Presentation
  兵庫県淡路島
- Year and Date
  2007-07-22
- Data Source
  KAKENHI-PROJECT-19750005
[Presentation] 気体吸蔵錯体への酸素吸蔵による磁性発現の機構と構造依存性の理論的研究2007
- Author(s)
  川上貴資, et. al.
- Organizer
  特定領域研究会
- Place of Presentation
  東京都早稲田大学
- Year and Date
  2007-11-16
- Data Source
  KAKENHI-PROJECT-19750005
[Presentation] 分子軌道法による有機磁性体の相互作用パラメータの算出および磁性伝導体への展開2007
- Author(s)
  川上貴資, et. al.
- Organizer
  特定領域研究会
- Place of Presentation
  福岡市九州大学
- Year and Date
  2007-11-23
- Data Source
  KAKENHI-PROJECT-19750005
[Presentation] 気体吸蔵錯体への酸素吸蔵による磁性発現の機構と構造依存性の理論的研究2007
- Author(s)
  川上貴資, et. al.
- Organizer
  分子科学討論会
- Place of Presentation
  仙台市東北大学
- Year and Date
  2007-09-17
- Data Source
  KAKENHI-PROJECT-19750005
[Presentation] 磁性分子伝導体(EDO-TTFVO)2FeCl4結晶の磁性に関する量子化学計算を用いた理論的研究2007
- Author(s)
  川上貴資
- Organizer
  分子構造討論会
- Place of Presentation
  仙台
- Year and Date
  2007-09-19
- Data Source
  KAKENHI-PROJECT-19350070
[Presentation] 分子軌道法による有機磁性体の相互作用パラメータの算出および磁性伝導体への展開2007
- Author(s)
  川上貴資, et. al.
- Organizer
  京大福井記念シンポジウム
- Place of Presentation
  京都府京都大学
- Year and Date
  2007-12-13
- Data Source
  KAKENHI-PROJECT-19750005
[Presentation] Theoretical studies of radical spin arrangements in the cavity2007
- Author(s)
  T. Kawakami, et. al.
- Organizer
  特定領域シンポジウム
- Place of Presentation
  京都府京都大学
- Year and Date
  2007-07-27
- Data Source
  KAKENHI-PROJECT-19750005
[Presentation] Electric structure and reactivity of multicenter manganese oxides in the photosynthesis II systems2006
- Author(s)
  K. Yamaguchi, H. Isobe, S. Yamanaka, K. Nakata, R. Takeda, M. Shoji, K. Koizumi, Y. Kitagawa, T. Kawakami, M. Okumura
- Organizer
  ICQC
- Place of Presentation
  Kyoto
- Year and Date
  2006-05-25
- Data Source
  KAKENHI-PROJECT-18350008
[Presentation] 含銅ジオキシゲナーゼの反応機構に関する理論的研究
- Author(s)
  ○齋藤徹,北河康隆,川上貴資,山中秀介,奥村光隆
- Organizer
  分子科学討論会
- Place of Presentation
  広大
- Year and Date
  2014-09-21 – 2014-09-24
- Data Source
  KAKENHI-PROJECT-24550024
[Presentation] リン酸修飾アルミナ担持金触媒中の金アンカーサイトに関する理論的研究
- Author(s)
  ○多田幸平・古賀裕明・小國敦・坂田晃平・川上貴資・山中秀介・奥村光隆
- Organizer
  触媒化学討論会
- Place of Presentation
  成蹊大学
- Year and Date
  2015-03-23 – 2015-03-24
- Data Source
  KAKENHI-PROJECT-24550024
[Presentation] 金クラスターと保護高分子の水溶液中での配位構造に関する分子シミュレーションによる研究
- Author(s)
  ○坂田晃平・多田幸平・小國敦・北河康隆・川上貴資・山中秀介・奥村光隆
- Organizer
  第114回　触媒化学討論会
- Place of Presentation
  広大
- Year and Date
  2014-09-25 – 2014-09-27
- Data Source
  KAKENHI-PROJECT-24550024
[Presentation] TOTダイマーの磁気的相互作用に関する理論研究
- Author(s)
  ○木下啓二・川上貴資・齋藤徹・山中秀介・奥村光隆
- Organizer
  日本化学会春季年会
- Place of Presentation
  日大船橋
- Year and Date
  2015-03-26 – 2015-03-29
- Data Source
  KAKENHI-PROJECT-24550024
[Presentation] The index of Nearsightedness of Electronic Matter in Finite Model
- Author(s)
  Yuki Mitsuta, Shusuke Yamanaka, Takashi Kawakami, Mitsutaka Okumura
- Organizer
  Sanibel Symposium
- Place of Presentation
  フロリダ
- Year and Date
  2015-02-15 – 2015-02-20
- Data Source
  KAKENHI-PROJECT-24550024
[Presentation] 有機スピン系の電子状態と磁気的相互作用の解析に関するDMRG DMRG--CAS 手法の評価
- Author(s)
  〇川上貴資・木下啓二・山中秀介・奥村光隆・庄司光男・鷹野優・山口兆
- Organizer
  日本化学会春季年会
- Place of Presentation
  日大船橋
- Year and Date
  2015-03-26 – 2015-03-29
- Data Source
  KAKENHI-PROJECT-24550024
[Presentation] 金クラスターと保護高分子の水溶液中での配位構造に関する分子シミュレーションによる研究
- Author(s)
  ○坂田晃平・多田幸平・小國敦・川上貴資・山中秀介・奥村光隆
- Organizer
  触媒化学討論会
- Place of Presentation
  成蹊大学
- Year and Date
  2015-03-23 – 2015-03-24
- Data Source
  KAKENHI-PROJECT-24550024
[Presentation] リン酸修飾アルミナ担持金触媒に対する理論的研究
- Author(s)
  ○多田幸平・古賀裕明・坂田晃平・小國敦・北河康隆・川上貴資・山中秀介・奥村光隆
- Organizer
  第114回　触媒化学討論会
- Place of Presentation
  広大
- Year and Date
  2014-09-25 – 2014-09-27
- Data Source
  KAKENHI-PROJECT-24550024
[Presentation] TOTダイマーの磁気的相互作用と電気伝導性に関する理論研究
- Author(s)
  ○木下啓二,川上貴資,北河康隆,山中秀介,奥村光隆
- Organizer
  分子科学討論会
- Place of Presentation
  広大
- Year and Date
  2014-09-21 – 2014-09-24
- Data Source
  KAKENHI-PROJECT-24550024
[Presentation] QM/MM Study of the Hydrolysis of Arginine Catlyzed by Arginase
- Author(s)
  Toru Saito, Takashi Kawakami, shusuke Yamanaka, Mitsutaka Okumura
- Organizer
  Sanibel Symposium
- Place of Presentation
  フロリダ
- Year and Date
  2015-02-15 – 2015-02-20
- Data Source
  KAKENHI-PROJECT-24550024
[Presentation] 線形応答解析に基づく有限系のNearsightednessの理論的研究
- Author(s)
  満田裕樹,○山中秀介,北河康隆,川上貴資,山口兆,奥村光隆,中村春木
- Organizer
  分子科学討論会
- Place of Presentation
  広大
- Year and Date
  2014-09-21 – 2014-09-24
- Data Source
  KAKENHI-PROJECT-24550024
[Presentation] 金触媒を用いたグルコース酸化反応の理論的研究
- Author(s)
  〇小國敦・坂田晃平・多田幸平・山中秀介・川上貴資・奥村光隆
- Organizer
  日本化学会春季年会
- Place of Presentation
  日大船橋
- Year and Date
  2015-03-26 – 2015-03-29
- Data Source
  KAKENHI-PROJECT-24550024
[Presentation] 有限系における電子的物質のnearsightedness
- Author(s)
  ○満田祐樹,山中秀介,北河康隆,川上貴資,奥村光隆
- Organizer
  分子科学討論会
- Place of Presentation
  広大
- Year and Date
  2014-09-21 – 2014-09-24
- Data Source
  KAKENHI-PROJECT-24550024
[Presentation] TbPc2 錯体のフェニル環の回転によるf-π間の磁気的相互作用に関する理論的研究
- Author(s)
  ○倉橋裕幸・北河康隆・加藤恵一・川上貴資・山中秀介・山下正廣・奥村光隆
- Organizer
  第64回　錯体化学討論会
- Place of Presentation
  中央大
- Year and Date
  2014-09-18 – 2014-09-20
- Data Source
  KAKENHI-PROJECT-24550024
[Presentation] TbPc2錯体におけるf-π軌道間の磁気的相互作用に関する理論的研究
- Author(s)
  ○北河康隆,倉橋裕幸,加藤恵一,川上貴資,山中秀介,山下正廣,奥村光隆
- Organizer
  分子科学討論会
- Place of Presentation
  広大
- Year and Date
  2014-09-21 – 2014-09-24
- Data Source
  KAKENHI-PROJECT-24550024
[Presentation] 特異なイオン集合体を含む金錯体結晶の安定性に関する理論計算による解析
- Author(s)
  ○近藤勇大,山中秀介,林祥生,北河康隆,川上貴資,井頭麻子,今野巧,奥村光隆
- Organizer
  分子科学討論会
- Place of Presentation
  広大
- Year and Date
  2014-09-21 – 2014-09-24
- Data Source
  KAKENHI-PROJECT-24550024
[Presentation] 金触媒上のグルコース酸化の理論的研究
- Author(s)
  ○小國敦・多田幸平・坂田晃平・北河康隆・川上貴資・山中秀介・奥村光隆
- Organizer
  第114回　触媒化学討論会
- Place of Presentation
  広大
- Year and Date
  2014-09-25 – 2014-09-27
- Data Source
  KAKENHI-PROJECT-24550024
[Presentation] 単核錯体の零磁場分裂定数Dの分子軌道法による算出と多変量解析による解析
- Author(s)
  ○川上貴資,木下啓二,齋藤徹,北河康隆,山中秀介,山口兆,奥村光隆
- Organizer
  分子科学討論会
- Place of Presentation
  広大
- Year and Date
  2014-09-21 – 2014-09-24
- Data Source
  KAKENHI-PROJECT-24550024
[Presentation] 金錯体の光スペクトルの理論的研究
- Author(s)
  ○小國敦,山中秀介,林祥生,北河康隆,川上貴資,今野巧,奥村光隆
- Organizer
  分子科学討論会
- Place of Presentation
  広大
- Year and Date
  2014-09-21 – 2014-09-24
- Data Source
  KAKENHI-PROJECT-24550024
[Presentation] ケルセチナーゼによる酸素添加反応の理論的研究
- Author(s)
  〇齋藤徹・川上貴資・山中秀介・奥村光隆
- Organizer
  日本化学会春季年会
- Place of Presentation
  日大船橋
- Year and Date
  2015-03-26 – 2015-03-29
- Data Source
  KAKENHI-PROJECT-24550024

1. KITAGAWA Yasutaka (60362612)

# of Collaborated Projects: 9 results

# of Collaborated Products: 56 results
2. OKUMURA Mitsutaka (40356712)

# of Collaborated Projects: 8 results

# of Collaborated Products: 45 results
3. YAMAGUCHI Kizashi (80029537)

# of Collaborated Projects: 4 results

# of Collaborated Products: 33 results
4. YAMANAKA Syuusuke (10324865)

# of Collaborated Projects: 3 results

# of Collaborated Products: 26 results
5. NAGAO Hidemi (30291892)

# of Collaborated Projects: 2 results

# of Collaborated Products: 0 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: 2 results
9. 杉本豊成 (30093256)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
10. 黒田規敬 (40005963)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
11. 植田一正 (10275290)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
12. 吉岡泰規 (00291451)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
13. 井上克也 (40265731)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
14. 菊地耕一 (40177796)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
15. 岸根順一郎 (80290906)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
16. 秋光純 (80013522)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
17. 美藤正樹 (60315108)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
18. ISOBE Hiroshi

# of Collaborated Projects: 0 results

# of Collaborated Products: 3 results
19. YAMAGUCHI Hironori

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
20. 庄司光男

# of Collaborated Projects: 0 results

# of Collaborated Products: 2 results
21. 多田幸平

# of Collaborated Projects: 0 results

# of Collaborated Products: 2 results
22. 古谷峻介

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
23. 細越裕子

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
24. 小野俊雄

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results

KAWAKAMI TAKASHI 川上 貴資

Kawakami Takashi 川上 貴資

KAWAKAMI Takashi 川上 貴資

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複核Mn錯体に顕著に発現する強相関電子物性の新規DMRG-MRDFT法での解析Principal Investigator

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Theoretical studies on CaMn4O5 clusters in PSII by high accuracy MO calculationsPrincipal Investigator

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Theoretical studies on electronic properties of graphene with molecular adsorptionPrincipal Investigator

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Theoretical studies on magnetic metals by accurate MO calculation for all magnetic parametersPrincipal Investigator

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量子コンピュータの量子ビット素子としての分子磁性体の設計Principal Investigator

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KAWAKAMI TAKASHI 川上貴資

Kawakami Takashi 川上貴資

KAWAKAMI Takashi 川上貴資

[Book] 錯体化学選書⑩　『金属錯体の量子計算化学』2014