Yamanaka Shusuke 山中秀介

… Alternative Names

YAMANAKA Syuusuke 山中秀介

山中秀介ヤマナカシユウスケ

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Researcher Number	10324865
Other IDs
Affiliation (Current)	2025: 大阪大学, 大学院理学研究科, 准教授
Affiliation (based on the past Project Information) *help	2016 – 2017: 大阪大学, 理学研究科, 准教授 2015: 大阪大学, 理学(系)研究科(研究院), 准教授 2013: 大阪大学, 大学院・理学研究科, 助教 2011 – 2013: 大阪大学, 理学(系)研究科(研究院), 助教 2011: 大阪大学, 理学研究科, 助教 2010: 大阪大学, 大学院・理学研究科, 助教 2001 – 2002: 大阪大学, 大学院・理学研究科, 助手
Review Section/Research Field	Principal Investigator Physical chemistry / Physical chemistry Except Principal Investigator Functional materials chemistry / Physical chemistry
Keywords	Principal Investigator 遷移状態構造探索 / 結合次数の線形応答関数 / 遷移状態 / 酵素 / 結合次数 / 反応場設計 / 線形応答関数 / 水分解反応 / 第一原理計算 / Mn多核錯体 … More / 酸化状態 / 結合次数の線形応答関数解析 / QM/MM境界問題 / 磁性状態 / 光合成光化学系II / QM/MM理論 / マンガンクラスター / 磁性 / 光化学系II / 密度汎関数理論 / 酸化反応 / スピン反転過程 / 自己相互作用補正 / CAS-DFT / 金属多核クラスター / スピン傾斜過程 / 三次元スピン構造 / スピン密度汎関数理論 / 一般化されたスピン軌道 / ノンコリニア分子磁性 … More Except Principal Investigator 化学反応性 / 伝導性 / 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 / 擬縮重多電子系 / 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 / 第一原理計算 / スピンシミュレーション / 磁気異方性 / 有効交換相互作用 / 有機金属錯体 / 磁気的相互作用 / 有機磁性体 Less

Development of a computational method to design catalytic fields based on linear response function and its application to enzymesPrincipal Investigator
- Principal Investigator
  
  Yamanaka Shusuke
- Project Period (FY)
  2015 – 2017
- 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
Development of QM/MM hybrid method for strongly correlated systems and its applications to reaction centers of bioenzyemesPrincipal Investigator
- Principal Investigator
  
  YAMANAKA Shusuke
- Project Period (FY)
  2011 – 2013
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Research Field
  
  Physical 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
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
一般化されたスピン密度汎関数法の開発とノンコリニア分子磁性への応用Principal Investigator
- Principal Investigator
  
  山中秀介
- Project Period (FY)
  2001 – 2002
- Research Category
  
  Grant-in-Aid for Young Scientists (B)
- Research Field
  
  Physical chemistry
- Research Institution
  Osaka University

All 2018 2017 2016 2015 2014 2013 2012 2011 2010 2009 2007 Other

All Journal Article Presentation Book

[Book] 金属錯体の量子計算化学, (1章3節)「独立粒子モデル・対称性の破れと多電子問題」2014
- Author(s)
  山中秀介、奥村光隆
- Publisher
  三共出版
- Data Source
  KAKENHI-PROJECT-23550016
[Book] 金属錯体の量子計算化学, (4章2節)「錯体の磁性の量子化学」2014
- Author(s)
  山中秀介、川上貴資
- Publisher
  三共出版
- Data Source
  KAKENHI-PROJECT-23550016
[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] 錯体化学選書 『金属錯体の量子計算化学』(榊茂好・山口兆・増田秀樹編), 4章2節「錯体の磁性の量子化学」2014
- Author(s)
  山中秀介, 川上貴資
- Publisher
  三共出版(印刷中)
- Data Source
  KAKENHI-PROJECT-23550016
[Book] 錯体化学選書 『金属錯体の量子計算化学』(榊茂好・山口兆・増田秀樹編), 1章3節「独立粒子モデル・対称性の破れと多電子問題」2014
- Author(s)
  山中秀介, 奥村光隆
- Publisher
  三共出版(印刷中)
- Data Source
  KAKENHI-PROJECT-23550016
[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] Density functional study of manganese complexes: Protonation effects on geometries and magnetism2012
- Author(s)
  S. Yamanaka, K. Kanda, T. Saito, Y. Kitagawa, T. Kawakami, M. Ehara, M. Okumura, H. Nakamura, K. Yamaguchi
- Publisher
  Springer
- Data Source
  KAKENHI-PROJECT-23550016
[Book] Progress in Theoretical Chemistry and Physics2012
- Author(s)
  N. Yasuda, Y. Kitagawa, H. Hatake, T. Saito, Y. Kataoka, T. Matsui, T. Kawakami, S. Yamanaka, M. Okumura
- Publisher
  Springer
- Data Source
  KAKENHI-PROJECT-23550016
[Book] Progress in Theoretical Chemistry and Physics2012
- Author(s)
  M. Okumura, K. Sakata, K. Tada, S. Yamada, K. Okazaki, Y. Kitagawa, T. Kawakami, S. Yamanaka
- Publisher
  Springer
- Data Source
  KAKENHI-PROJECT-23550016
[Book] 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
- Publisher
  Springer
- Data Source
  KAKENHI-PROJECT-23550016
[Book] Progress in Theoretical Chemistry and Physics2012
- Author(s)
  S. Yamanaka, K. Kanda, T. Saito, Y. Kitagawa, T. Kawakami, M. Ehara, M. Okumura, H. Nakamura, K. Yamaguchi
- Publisher
  Springer
- Data Source
  KAKENHI-PROJECT-23550016
[Book] Progress in Theoretical Chemistry and Physics2012
- Author(s)
  K. Kanda, S. Yamanaka, T. Saito, Y. Kitagawa, T. Kawakami, M. Okumura, K. Yamaguchi
- Publisher
  Springer
- Data Source
  KAKENHI-PROJECT-23550016
[Book] DFT Calculations of the Heterojunction Effect for Precious Metal Cluster Catalysis2012
- Author(s)
  M. Okumura, K. Sakata, T. Tada, S. Yamada, K. Okazaki, Y. Kitagawa, T. Kawakami, S. Yamanaka
- Publisher
  Springer
- Data Source
  KAKENHI-PROJECT-23550016
[Book] エネルギー科学における多階層連結コンピューティング2011
- Author(s)
  山中秀介　他
- Total Pages
  52
- Publisher
  財団法人国際高等研究所
- Data Source
  KAKENHI-PROJECT-23550016
[Book] 計算化学における多階層連結コンピューティング(三間編、エネルギー科学における多階層連結コンピューティング)2011
- Author(s)
  山口兆、山中秀介
- Publisher
  国際高等研、奈良、日本
- Data Source
  KAKENHI-PROJECT-21550014
[Book] 計算化学における多階層連結コンピューティング(エネルギー科学における多階層連結コンピューティング)2011
- Author(s)
  山口兆、山中秀介
- Publisher
  国際高等研究所
- Data Source
  KAKENHI-PROJECT-21550014
[Book] 計算化学における多階層連結コンピューティング2011
- Author(s)
  山中秀介, 神田慧太, 西原慧径, 鵜飼健史, 武田亮, 中田一人, 斉藤徹, 木下啓二, 磯部寛, 山田悟, 北河康隆, 川上貴資, 奥村光隆, 中村春木, 山口兆
- Publisher
  財団法人国際高等研究所
- Data Source
  KAKENHI-PROJECT-23550016
[Journal Article] Automated Exploration of Free Energy Landscapes Based on Umbrella Integration2018
- Author(s)
  Yuki Mitsuta、Takashi Kawakami、Mitsutaka Okumura、Shusuke Yamanaka
- Journal Title
  
  International Journal of Molecular Sciences
  
  Volume: 19 Issue: 4 Pages: 937-937
- DOI
  10.3390/ijms19040937
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16J01692, KAKENHI-PROJECT-15K05390
[Journal Article] Theory of chemical bonds in metalloenzymes XXI. Possible mechanisms of water oxidation in oxygen evolving complex of photosystem II2018
- Author(s)
  K. Yamaguchi, M. Shoji, H. Isobe, S. Yamanaka, T. Kawakami, S. Yamada, M. Katouda, T. Nakajima
- Journal Title
  
  Molecular Physics
  
  Volume: 116 Issue: 5-6 Pages: 717-745
- DOI
  10.1080/00268976.2018.1428375
- Peer Reviewed
- Data Source
  KAKENHI-PLANNED-17H06434, KAKENHI-PROJECT-15K05390, KAKENHI-PUBLICLY-18H05167
[Journal Article] Dielectric Jump and Negative Electrostriction in Metallosupramolecular Ionic Crystals2018
- Author(s)
  Satoshi Yamashita, Yasuhiro Nakazawa, Shusuke Yamanaka, Mitsutaka Okumura, Tatsuhiro Kojima, Nobuto Yoshinari, Takumi Konno
- Journal Title
  
  Scientific Report
  
  Volume: 8 Issue: 1 Pages: 2606-2606
- DOI
  10.1038/s41598-018-20750-1
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-15K05390, KAKENHI-PROJECT-15K21127, KAKENHI-PROJECT-16K13609
[Journal Article] Assessment of semi-empirical molecular orbital calculations for describing magnetic interactions2017
- Author(s)
  T. Saito, T. Kitagawa, T. Kawakami, S. Yamanaka, M. Okumura, Y. Takano
- Journal Title
  
  Polyhedron
  
  Volume: 印刷中 Pages: 52-57
- DOI
  10.1016/j.poly.2017.02.029
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-15K05390, KAKENHI-PROJECT-15KT0143, KAKENHI-PROJECT-16K17856, KAKENHI-PROJECT-16K07325, KAKENHI-INTERNATIONAL-15K21719, KAKENHI-ORGANIZER-26105001, KAKENHI-PLANNED-26105012
[Journal Article] On the guiding principles for understanding of geometrical structures of the CaMn4O5 cluster in oxygen evolving complex of photosystem II. Proposal of estimation formula of structural deformations via the Jahn-Teller effects2017
- Author(s)
  K. Yamaguchi, M. Shoji, H. Isobe , S. Yamanaka , Y. Umena, K. Kawakami, N. Kamiya
- Journal Title
  
  Mol. Phys.
  
  Volume: 217 Issue: 5 Pages: 636-666
- DOI
  10.1080/00268976.2016.1278476
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PLANNED-24107003, KAKENHI-PROJECT-15K05390, KAKENHI-PROJECT-24227002
[Journal Article] Theoretical Clarification of the Coexistence of Cl Effects on Au/TiO2: The Interaction between Au Clusters and the TiO2 Surface, and the Aggregation of Au Clusters on the TiO2 Surface2017
- Author(s)
 Kohei Tada, Hiroaki Koga, Akihide Hayashi, Yudai Kondo, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura
- Journal Title
 
 Bull. Chem. Soc. Jpn.
 
 Volume: 90 Issue: 5 Pages: 506-519
- DOI
 10.1246/bcsj.20160359
- NAID
 130006770721
- ISSN
 0009-2673, 1348-0634
- Language
 English
- Peer Reviewed / Acknowledgement Compliant
- Data Source
 KAKENHI-PROJECT-15J01822, KAKENHI-PROJECT-15K05390
[Journal Article] Density functional study of the magneto-structural correlations of manganese complexes, [Mn2O2Hn(salpn)2]+(2-n) (n=0-2) from the viewpoint of the protonation modes of the bridging oxygen anions2017
- Author(s)
  K. Miyagawa,K. Komi, J. Ohnari, S. Maruyama, S. Yamanaka, T. Saito, T. Kawakami, K. Yamaguchi, M. Okumura
- Journal Title
  
  Polyhedron
  
  Volume: 印刷中 Pages: 102-109
- DOI
  10.1016/j.poly.2017.03.044
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-15K05390
[Journal Article] Effects of halogens on interactions between a reduced TiO2 (110) surface and noble metal atoms: A DFT study2017
- Author(s)
  K. Tada, H. Koga, A. Hayashi, Y. Kondo, T. Kawakami, S. Yamanaka, M. Okumura
- Journal Title
  
  Applied Surface Science
  
  Volume: 411 Pages: 149-162
- DOI
  10.1016/j.apsusc.2017.03.113
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-15K05390
[Journal Article] UNO DMRG Full Valence CI calculations of meta-benzyne. Revisit of seamless continuation from broken-symmetry to symmetry-adapted models for strongly correlated electron systems2017
- Author(s)
  T. Kawakami, T. Saito, S. Sharma, S. Yamanaka, S. Yamada, T. Nakajima, M. Okumura, K. Yamaguchi
- Journal Title
  
  Molecular Physics
  
  Volume: 印刷中
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-15K05390
[Journal Article] Full-valence density matrix renormalisation group calculations on meta-benzyne based on unrestricted natural orbitals. Revisit of seamless continuation from broken-symmetry to symmetry-adapted models for diradicals2017
- Author(s)
  Takashi Kawakami, Toru Saito, Sandeep Sharma, Shusuke Yamanaka, Satoru Yamada, Takahito Nakajima, Mitsutaka Okumura, Kizashi Yamaguchi
- Journal Title
  
  Molecular Physics
  
  Volume: 115 Issue: 17-18 Pages: 2267-2284
- DOI
  10.1080/00268976.2017.1337251
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K05390
[Journal Article] Quantum mechanics study on synthetic model of copper-containing quercetin 2,4-dioxygenase2017
- Author(s)
  T. Numata, T. Saito , T. Kawakamia, S. Yamanaka, M. Okumura
- Journal Title
  
  Polyhedron
  
  Volume: 印刷中 Pages: 45-51
- DOI
  10.1016/j.poly.2017.02.009
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-15K05390, KAKENHI-PROJECT-15KT0143
[Journal Article] Nearsightedness-related indices of finite systems based on linear response function: one-dimensional cases2016
- Author(s)
  Yuki Mitsuta, Shusuke Yamanaka, Toru Saito, Takashi Kawakami, Kizashi Yamaguchi, Mitsutaka Okumura, Haruki Nakamura
- Journal Title
  
  Molecular Physics
  
  Volume: 114 Pages: 380-388
- DOI
  10.1080/00268976.2015.1076581
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-15K05390
[Journal Article] Linear response function of bond-order2016
- Author(s)
  N. Suzuki, Y. Mitsuta, M. Okumura, S. Yamanaka
- Journal Title
  
  International Journal of Molecular Science
  
  Volume: 17 Issue: 11 Pages: 1779-1779
- DOI
  10.3390/ijms17111779
- Peer Reviewed / Acknowledgement Compliant / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K05390, KAKENHI-PROJECT-16J01692
[Journal Article] Theoretical Investigation for Hetero-junction Effects in Polymer-stabilized Au Nano-cluster Catalysis: Difference in Catalytic Activity between Au:PVP and Au:PAA2016
- Author(s)
  Kohei Sakata, Yoshinori Atao, Kohei Tada, Hiroaki Koga, Shusuke Yamanaka, Takashi Kawakami, Toru Saito, Mitsutaka Okumura
- Journal Title
  
  Chemistry Leters
  
  Volume: 45 Issue: 3 Pages: 344-346
- DOI
  10.1246/cl.151149
- NAID
  130005132162
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-15K05390, KAKENHI-PROJECT-15J01822
[Journal Article] 有限系におけるNearsightedness of electronic matter2016
- Author(s)
  満田祐樹、奥村光隆、山中秀介
- Journal Title
  
  アンサンブル
  
  Volume: 18 Pages: 68-73
- NAID
  130005630537
- Open Access
- Data Source
  KAKENHI-PROJECT-15K05390
[Journal Article] Theoretical Investigation on the Au-Anchor Site in Phosphate-Doped Au/Al2O3 Catalysts2015
- Author(s)
 Kohei Tada, Hiroaki Koga, Kohei Sakata, Atsushi Oguni, Toru Saito, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumur
- Journal Title
 
 e-J. Surf. Sci. Nanotechnol.
 
 Volume: 13 Issue: 0 Pages: 380-384
- DOI
 10.1380/ejssnt.2015.380
- NAID
 130005089395
- ISSN
 1348-0391
- Language
 English
- Peer Reviewed / Open Access
- Data Source
 KAKENHI-PROJECT-15K05390, KAKENHI-PROJECT-15J01822
[Journal Article] Computational Study of Catalytic Reaction of Quercetin 2,4-Dioxygenase2015
- Author(s)
  Toru Sato, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura
- Journal Title
  
  Journal of Physical Chemistry B
  
  Volume: 119 Issue: 23 Pages: 6952-6962
- DOI
  10.1021/acs.jpcb.5b03564
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-15K05390
[Journal Article] On the guiding principles for lucid understanding of the damage-free Sl Structure of the CaMn405 cluster in the oxygen evolving complex of photosystem II2015
- Author(s)
  M. Shoji, H. Isobe, S. Yamanaka, M. Suga, F. Akita, J.-R. Shen, K. Yamaguchi
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 627 Pages: 44-52
- DOI
  10.1016/j.cplett.2015.03.033
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24000018, KAKENHI-PROJECT-26840023, KAKENHI-PROJECT-15K05390
[Journal Article] A spin density version of linear response function: Toward guidelines of QM/MM boundaries for reliable computations2014
- Author(s)
  Shusuke Yamanaka, Kazuto Nakata, Mitsutaka Okumura, Kizashi Yamaguchi, Haruki Nakamura
- Journal Title
  
  Journal of Physical Society Conference Series
  
  Volume: 1
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23550016
[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 Issue: 3-4 Pages: 485-507
- DOI
  10.1080/00268976.2013.842009
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23550016
[Journal Article] A Spin Density Version of Linear Response Function: Toward Guidelines of QM/MM Boundaries for Reliable Computations2014
- Author(s)
  S. Yamanaka, K. Nakata, M. Okumura, K. Yamaguchi, H. Nakamura
- Journal Title
  
  Journal of the Physical Society of Japan Conference Proceedings
  
  Volume: 1
- DOI
  10.7566/jpscp.1.016015
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23550016
[Journal Article] Theoretical study of magnetism of manganese clusters2014
- Author(s)
  S. Yamanaka, Y. Mitsuta, T. Kawakami, Y. Kitagawa, H. Nakamura, M. Okumura, K. Yamaguchi
- Journal Title
  
  Journal of the Physical Society of Japan Conference Proceedings
  
  Volume: 未定
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23550016
[Journal Article] Full geometry optimizations of the mixed-valence CaMn_4O_4X(H_2O)_4 (X=OH or O) cluster in OEC of PS II : Degree of symmetry breaking of the labile Mn-X-Mn bond revealed by several hybrid DFT calculations2013
- Author(s)
  Yamaguchi, H. Isobe, S. Yamanaka, T. Saito, K. Kanda, M. Shoji, Y. Umena, K. Kawakami, J.-R. Shen, N. Kamiya, M. Okumura
- Journal Title
  
  Int. J. Quantum Chem
  
  Volume: 113 Pages: 525-541
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23550016
[Journal Article] Theory of chemical bonds in metalloenzymes XVI. Oxygen activation by high-valent transition metal ions in native and artificial systems2013
- Author(s)
  K. Yamaguchi, M. Shoji, H. Isobe, Y. Kitagawa, S. Yamada, T. Kawakami, S. Yamanaka, M. Okumura
- Journal Title
  
  Polyhedron
  
  Volume: 66 Pages: 228-244
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23550016
[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. Quantum Chem
  
  Volume: 113 Pages: 290-295
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23550016
[Journal Article] How to determine boundaries for QM/MM calculations : A guideline based on linear response function for glutathione2013
- Author(s)
  Shusuke Yamanaka, Koki Ueda, Kazuto Nakata, Mitsutaka Okumura, Kizashi Yamaguchi, Haruki Nakamura
- Journal Title
  
  Journal of Physics : Conference Series
  
  Volume: vol. 454
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23550016
[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] How to determine boundaries for QM/MM calculations: A guideline based on linear response function for glutathione2013
- Author(s)
  S. Yamanaka, K. Ueda, K. Nakata, M. Okumura, K. Yamaguchi, H. Nakamura
- Journal Title
  
  Journal of Physics Conference Series
  
  Volume: 454 Pages: 012055-012055
- DOI
  10.1088/1742-6596/454/1/012055
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23550016
[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] Linear response function approach for the boundary problem of QM/MM methods2013
- Author(s)
  K. Ueda, S. Yamanaka, K.Nakata, M. Ehara, M. Okumura, K. Yamaguchi, H. Nakamura
- Journal Title
  
  Int. J. Quantum Chem
  
  Volume: 113 Pages: 336-341
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23550016
[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] Full Geometry Optimizations of the Mixed-Valence CaMn4O4X(H2O) 4 (X=OH or O) Cluster in OEC of PS II: Degree of Symmetry Breaking of the Labile Mn-X-Mn Bond Revealed by Several Hybrid DFT Calculations2013
- Author(s)
  K. Yamaguchi, H. Isobe, S. Yamanaka, T. Saito, K. Kanda, M. Shoji, Y. Umena, K. Kawakami, J.-R.. Shen, N. Kamiya, M. Okumura
- Journal Title
  
  International Journal of Quantum Chemistry
  
  Volume: 113 Issue: 4 Pages: 525-541
- DOI
  10.1002/qua.24117
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23550016, KAKENHI-PROJECT-24000018, KAKENHI-PROJECT-24687006, KAKENHI-PROJECT-24750007
[Journal Article] Ab initio DFT study of magneto-structural correlation of dinuclear mixed-valence Mn complexes2013
- Author(s)
  Shusuke Yamanaka, Kyohei Komi, Koki Ueda, Yasutaka Kitagawa, Takashi Kawakami, Mitsutaka Okumura, Haruki Nakamura, Kizashi Yamaguchi
- Journal Title
  
  Journal of Physics: Conference Series
  
  Volume: vol. 428
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23550016
[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] Theory of chemical bonds in metalloenzymes XVIII. Importance of mixed-valence configurations for Mn_5O_5, CaMn_4O_5 and Ca_2 Mn_3O_5 clusters revealed by UB3LYP computations. A bio-inspired strategy for artificial photosynthesis2013
- Author(s)
  K. Yamaguchi , Y. Kitagawa, H. Isobe , M. Shoji, S. Yamanaka, M. Okumura
- Journal Title
  
  Polyhedron
  
  Volume: 57 Pages: 138-149
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23550016
[Journal Article] The Nature of chemical bonds of the CaMn4O5cluster in oxygen evolving complex of photosystem II. Jahn-Teller distortion and its suppression by Ca doping in cubane structures2013
- Author(s)
  K. Yamaguchi, S. Yamanaka, H. Isobe, T. Saito, K. Kanda, Y. Umena, K. Kawakami, J. -R. Shen, N. Kamiya, M. Okumura, H. Nakamura, M. Shoji and Y. Yoshioka
- Journal Title
  
  Internat. J. Quantum Chem
  
  Volume: 113 Issue: 4 Pages: 453-473
- DOI
  10.1002/qua.24280
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22550010, KAKENHI-PROJECT-23550016, KAKENHI-PROJECT-24000018, KAKENHI-PROJECT-24687006, KAKENHI-PROJECT-24750007
[Journal Article] The nature of chemical bonds of the CaMn_4O_5 cluster in oxygen evolving complex of photosystem II : Jahn-Teller distortion and its suppression by Ca doping in cubane structures2013
- Author(s)
  K. Yamaguchi, S. Yamanaka, H. Isobe, T. Saito, K. Kanda, Y. Umena, K. Kawakami, J.-R. Shen, N. Kamiya, M. Okumura, H. Nakamura, M. Shoji, Y. Yoshioka
- Journal Title
  
  Int. J. Quantum Chem
  
  Volume: 113 Pages: 453-473
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23550016
[Journal Article] Linear response function approach for the boundary problem of QM/MM methods2013
- Author(s)
  K. Ueda, S. Yamanaka, K. Nakata, M. Ehara, M. Okumura, K. Yamaguchi, H. Nakamura
- Journal Title
  
  International Journal of Quantum Chemistry
  
  Volume: 113 Issue: 3 Pages: 336-341
- DOI
  10.1002/qua.24106
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23550016, KAKENHI-PROJECT-24000018
[Journal Article] Theory of chemical bonds in metalloenzymes XVIII. Importance of mixed-valence configurations for Mn5O5, CaMn4O5 and Ca2Mn3O5 clusters revealed by UB3LYP computations. A bio-inspired strategy for artificial photosynthesis2013
- Author(s)
  K. Yamaguchi , Y. Kitagawa, H. Isobe ,M. Shoji, S. Yamanaka, M. Okumura
- Journal Title
  
  Polyhedron
  
  Volume: 57 Pages: 138-149
- DOI
  10.1016/j.poly.2013.04.019
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23550016
[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] Structure and reactivity of the mixed-alence CaMn_4O_5(H_2O)_4 and CaMn_4O_4(OH)(H_2O)_4 clusters at oxygen evolution complex of photosystem II.Hybrid DFT (UB3LYP and UBHANDHLYP) calculations2012
- Author(s)
  T.Saito, S.Yamanaka, K.Kanda, H.Isobe, Y.Takano, Y.Shigeta, Y.Umena, K.Kawakami, J.-R.Shen, N.Kamiya, M.Okumura, M.Shoji, Y.Yoshioka, K.Yamaguchi
- Journal Title
  
  International Journal of Quantum Chemistry
  
  Volume: 112 Issue: 1 Pages: 321-343
- DOI
  10.1002/qua.23261
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-10J02491, KAKENHI-PROJECT-23350064, KAKENHI-PROJECT-23550016, KAKENHI-PROJECT-24000018, KAKENHI-PROJECT-24687006
[Journal Article] Spin hamiltonian models for artificial and native water splitting systems revealed by hybrid DFT calculations. Oxygen activation by high-valent Mn and Ru ions2012
- Author(s)
  K. Yamaguchi, S. Yamanaka, H. Isobe, K. Tanaka, N. Ueyama
- Journal Title
  
  Int. J. Quantum Chem
  
  Volume: 112 Pages: 3849-3866
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23550016
[Journal Article] Locality and nonlocality of electronic structures of molecular systems : Toward QM/MM and QM/QM approaches2012
- Author(s)
  S. Yamanaka, Y. Yonezawa, K. Nakata, S. Nishihara, M. Okumura, T. Takada, K. Yamaguchi, H. Nakamura
- Journal Title
  
  AIP Conference Proceedings
  
  Volume: 1504 Pages: 916-919
- DOI
  10.1063/1.4771844
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23550016, KAKENHI-PROJECT-24000018
[Journal Article] Locality and nonlocality of electronic structures of molecular systems : Toward QM/MM and QM/QM approaches2012
- Author(s)
  S. Yamanaka, Y. Yonezawa, K. Nakata, S. Nishihara, M. Okumura, T. Takada, K. Yamaguchi, H. Nakamura
- Journal Title
  
  AIP Conf. Proc
  
  Volume: 1504 Pages: 916-919
- Data Source
  KAKENHI-PROJECT-23550016
[Journal Article] Electronic and Spin Structures of the CaMn4O5(H2O)4 Cluster in OEC of PSII Refined to 1.9 A X-ray Resolution2012
- Author(s)
  S. Yamanaka, K. Kanda, T. Saito, Y. Umena, K. Kawakami, J. -R. Shen, N. Kamiya, M. Okumura, H. Nakamura, K. Yamaguchi
- Journal Title
  
  Advances in Quantum Chemsitry
  
  Volume: 64 Pages: 121-187
- DOI
  10.1016/b978-0-12-396498-4.00016-8
- ISBN
  9780123964984
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23550016, KAKENHI-PROJECT-24000018
[Journal Article] Spin Hamiltonian Models for Artificial and Native Water Splitting Systems Revealed by Hybrid DFT Calcuations. Oxygen Activation by High-Valent Mn and Ru Ions2012
- Author(s)
  K. Yamaguchi, S. Yamanaka, H. Isobe, K. Tanaka, N. Ueyama
- Journal Title
  
  International Journal of Quantum Chemistry
  
  Volume: 112 Issue: 24 Pages: 3849-3866
- DOI
  10.1002/qua.24270
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23550016, KAKENHI-PROJECT-24000018
[Journal Article] Theoretical illumination of water-inserted structures of the CaMn4O5 cluster in the S2 and S3 states of oxygen-evolving complex of photosystem II: full geometry optimizations by B3LYP hybrid density functional2012
- Author(s)
  H. Isobe, M. Shoji, S. Yamanaka, Y. Umena, K. Kawakami, N. Kamiya, J.-R. Shen, K. Yamaguchi
- Journal Title
  
  Dalton Transactions
  
  Volume: 41 Issue: 44 Pages: 13727-13740
- DOI
  10.1039/c2dt31420g
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23550016, KAKENHI-PROJECT-24000018, KAKENHI-PROJECT-24227002, KAKENHI-PROJECT-24687006, KAKENHI-PLANNED-24107003
[Journal Article] Electronic and spin structures of the CaMn_4O_5(H_2O)_4 cluster in OEC of PS II refined to 1.9 Å X-ray resolution2012
- Author(s)
  S. Yamanaka, K. Kanda, T. Saito, Y. Umena, K. Kawakami, J-R. Shen, N. Kamiya, H. Nakamura, K. Yamaguchi
- Journal Title
  
  Adv. Quantum Chem
  
  Volume: 64 Pages: 121-187
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23550016
[Journal Article] Similarities of artificial photosystems by ruthenium oxo complexes and native water splitting systems2012
- Author(s)
  Koji Tanaka, Hiroshi Isobe, Shusuke Yamanaka, Kizashi Yamaguchi
- Journal Title
  
  PNAS
  
  Volume: 109 Pages: 15600-15605
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23550016
[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] Possible Mechanisms of Water Splitting Reaction Based on Proton and Electron Release Pathways Revealed for CaMn_4O_5 Cluster of PSII Refined to 1.9 Å X-Ray Resolution2012
- Author(s)
  Toru Saito
- Journal Title
  
  International Journal of Quantum Chemistry
  
  Volume: 112 Issue: 1 Pages: 253-276
- DOI
  10.1002/qua.23218
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-09J01376, KAKENHI-PROJECT-10J02491, KAKENHI-PUBLICLY-23104506, KAKENHI-PROJECT-23550016, KAKENHI-PROJECT-24000018
[Journal Article] Similarities of artificial photosystems by ruthenium oxo complexes and native water splitting systems2012
- Author(s)
  Koji Tanaka, Hiroshi Isobe, Shusuke Yamanaka, Kizashi Yamaguchi
- Journal Title
  
  Proceedings of the National Academy of Sciences
  
  Volume: 109 Issue: 39 Pages: 15600-15605
- DOI
  10.1073/pnas.1120705109
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23550016, KAKENHI-PROJECT-24000018
[Journal Article] Does B3LYP correctly describe magnetism of manganese complexes with various oxidation numbers and 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-23550016
[Journal Article] Theoretical illumination of water-inserted structures of the CaMn_4O_5(H_2O)_4 cluster in the S2 and S3 states of oxygen-evolving complex of photosystem II: full geometry optimizations by B3LYP hybrid density functional2012
- Author(s)
  H. Isobe, M. Shoji, S. Yamanaka, Y. Umena, K. Kawakami, N. Kamiya, J.-R. Shen, K. Yamaguchi
- Journal Title
  
  Dalton Trans
  
  Volume: 41 Pages: 3727-13740
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23550016
[Journal Article] Structure and Reactivity of the Mixed-Valence CaMn_4O_5(H_2O)_4 Clusters at Oxygen Evolution Complex of Photosystem II. Hybrid DFT (UB3LYP and UBHandHLYP) Calculations2012
- Author(s)
  S. Yamanaka, T. Saito, K. Kanda, H. Isobe, Y. Umena, K. Kawakami, J-R. Shen, N. Kamiyta, M. Okumura, H. Nakamura, K. Yamaguchi
- Journal Title
  
  Int. J. Quantum Chem
  
  Volume: 112 Pages: 321-343
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23550016
[Journal Article] Theory of Chemical Bonds in Metalloenzymes XVII. Symmetry Breaking in Manganese Cluster Structures and Chameleonic Mechanisms for the O-O Bond Formation of Water Splitting Reaction2012
- Author(s)
  Toru Saito
- Journal Title
  
  International Journal of Quantum Chemistry
  
  Volume: 112 Issue: 1 Pages: 121-135
- DOI
  10.1002/qua.23255
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-09J01376, KAKENHI-PROJECT-23550016, KAKENHI-PROJECT-24000018
[Journal Article] Does B3LYP correctly describe magnetism of manganese complexes with various oxidation numbers and various structural motifs?2012
- Author(s)
  S. Yamanaka, K. kanda, T. Saito, Y. Kitagawa, T. Kawakami, M. Ehara, M. Okumura, H. Nakamura, K. Yamaguchi
- Journal Title
  
  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] Modification of MOF Catalysts by Manipulation of Counter-ions : Experimental and Theoretical Studies of Photochemical Hydrogen Production from Water over Microporous Diruthenium (II, III) Coordination Polymers2011
- Author(s)
  片岡祐介
- Journal Title
  
  Supramolecular Chemistry
  
  Volume: 23 Issue: 3-4 Pages: 287-296
- DOI
  10.1080/10610278.2010.527976
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-11J05994, KAKENHI-PROJECT-21550014
[Journal Article] 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 reaction2011
- 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. Quantum Chem
  
  Volume: 112 Pages: 121-135
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23550016
[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] Labile electronic and spin states of the CaMn_4O_5 cluster in the PSII system refined to the 1.9 Å X-ray resolution. UB3LYP computational results2011
- Author(s)
  K. Kanda, S. Yamanaka, T. Saito, Y. Umena, K. Kawakami, J-R. Shen, N. Kamiya, M. Okumura, H. Nakamura, K. Yamaguchi
- Journal Title
  
  Chem. Phys. Lett
  
  Volume: 506 Pages: 98-103
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23550016
[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] Possible mechanism of water splitting reaction based on proton and electron release pathways revealed for CaMn_4O_5 cluster of PS IIrefined to 1.9 Å X-ray resolution2011
- Author(s)
  T. Saito, S. Yamanaka, K. Kanda, H. Isobe, Y. Takano, Y. Shigeta, Y. Umena, K. Kawakami, J-R.Shen, N. Kamiya, Y. Kitagawa, T. Kawakami, M. Okumura, M. Shoji, Y. Yoshioka, K. Yamaguchi
- Journal Title
  
  Int. J. Quantum Chem.
  
  Volume: 112 Pages: 253-276
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23550016
[Journal Article] Possible mechanisms for the O-O bond formation in oxygen evolution reaction at the CaMn_4O_5(H_2O)_4 cluster of PSII refined to 1.9 Å X-ray resolution2011
- Author(s)
  S. Yamanaka, H. Isobe, K. Kanda, T. Saito, Y. Umena, K. Kawakami, J.-R. Shen, N. Kamiya, M. Okumura, H. Nakamura, K. Yamaguchi
- Journal Title
  
  Chem. Phys. Lett
  
  Volume: 511 Pages: 138-145
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23550016
[Journal Article] Ab initio Study of Magnetic Interactions of Manganese-Oxide Clusters2011
- Author(s)
  K.Kanda, T.Saito, K.Yamaguchi, et al
- Journal Title
  
  Polyhedron
  
  Volume: 30 Issue: 18 Pages: 3256-3261
- DOI
  10.1016/j.poly.2011.04.042
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014, KAKENHI-PROJECT-23550016
[Journal Article] Broken-symmetry Natural Orbital(BANO)-Mk-MRCC Study on the Exchange Coupling in the Bunuclear Copper(II) Compounds2011
- Author(s)
  T. Saito, N. Yasuda, S. Nishihara, S. Yamanaka, Y. Kitagawa, T. Kawakami, M. Okumura, K. Yamaguchi
- Journal Title
  
  Chem. Phys. Lett
  
  Volume: 505 Pages: 11-15
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Ab initio study of magnetic interactions of manganese-oxide clusters2011
- Author(s)
  K. Kanda, S. Yamanaka, T. Saito, T. Kawakami, Y. Kitagawa, M. Okumura, H. Nakamura, K. Yamaguchi
- Journal Title
  
  Polyhedron
  
  Volume: 30 Pages: 3256-3261
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23550016
[Journal Article] Symmetry and Broken Symmetry in Molecular Orbital Description of Unstable Molecules IV. Comparison between Single- and Multi-reference Computational Results for Antiaromtic Molecules2011
- Author(s)
  Toru Saito
- Journal Title
  
  Theoretical Chemistry Accounts
  
  Volume: 130 Issue: 4-6 Pages: 749-763
- DOI
  10.1007/s00214-011-0941-9
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-09J01376, KAKENHI-PROJECT-21550014, KAKENHI-PUBLICLY-22108515
[Journal Article] Unique Structural and Electronic Features of Perferryl-Oxo Oxidant in Cytochrome p-4502011
- Author(s)
  H. Isobe, S. Yamanaka, M. Okumura, K. Yamaguchi, J. Shimada
- Journal Title
  
  J. Phys. Chem
  
  Volume: A115 Issue: 36 Pages: 10730-10738
- DOI
  10.1021/jp206004y
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Reinvestigation of the Reaction of Ethylene and Singlet Oxygen by the Approximate Spin Projection Method. Comparison with Multi-reference Coupled-Cluster Calculations2010
- Author(s)
  T. Saito, S. Nishihara, Y. Kataoka, Y. Nakanishi, Y. Kitagawa, T. Kawakami, S. Yamanaka, M. Okumura, K. Yamaguchi
- Journal Title
  
  J. Phys. Chem
  
  Volume: A114 Issue: 30 Pages: 7969-7874
- DOI
  10.1021/jp102772v
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] MkMRCC, APUCC and APUBD approaches to l, n-didehydropolyene diradicals : the nature of through-bond exchange interactions2010
- Author(s)
  T.Saito, S.Nishihara, S.Yamanaka, K.Yamaguchi, et al
- Journal Title
  
  Mol.Phys.
  
  Volume: 19 Pages: 2559-2578
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Theory of Chemical Bonds in Metalloenzymes.XIV.Correspondence between Magnetic Coupling Mode and Radical Coupling Mechanism in Hydroxylations with Methane Monooxygenase and Related Species2010
- Author(s)
  T.Saito, M.Shoji, H.Isobe, S.Yamanaka, K.Yamaguchi, et al
- Journal Title
  
  Int.J.Quant.Chem.
  
  Volume: 110 Pages: 2955-2981
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] UNO- and ULO-MRCC (Mk), AP-UCC and AP-UBD Approaches to Diradical Systems2010
- Author(s)
  S.Nishihara, S.Yamanaka, , K.Yamaguchi, et al
- Journal Title
  
  Int.J.Quant.Chem.
  
  Volume: 110 Pages: 3015-3026
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] 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] 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] 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] 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] Instability in Chemical Bonds : UNO CASCC, Resonating UCC and Approximately Projected UCC Methods to Quasidegenerated Electronic Systems2010
- Author(s)
  S.Yamanaka, S.Nishihara, K.Nakata, K.Yamaguchi, et al
- Journal Title
  
  Recent Progress of Coupled-Cluster Theory (J.Paldus, et al. Eds, Elsevier, Heidelberg)
  
  Volume: 1 Pages: 621-648
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] 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] MRCC, APUCC and APUBD calculations of didehydronated species : comparisonamong calculated through-bond effective exchange integrals for diradicals2010
- Author(s)
  T.Saito, S.Nishihara, S.Yamanaka, K.Yamaguchi, et al
- Journal Title
  
  Mol.Phys.
  
  Volume: 19 Pages: 2533-2541
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] 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] 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] Resonating Broken-Symmetry Configuration Interaction Approach for Double Exchange Magnetic Systems2009
- Author(s)
  S. Nishihara, S. Yamanaka, K. Kusakabe, K. Nakata, Y. Yonezawa, H. Nakamura, K. Yamaguchi
- Journal Title
  
  J. Phys. Condens. Matter
  
  Volume: 21 Issue: 6 Pages: 64227-64227
- DOI
  10.1088/0953-8984/21/6/064227
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Symmetry and Broken Symmetry in Molecular Orbital Descriptions of Unstable Molecules 3.The Nature of Chemical Bonds of Spin Frustrated Systems2009
- Author(s)
  T. Kawakami, R. Takeda, S. Nishihara, S. Yamanaka, T. Saito, M. Shoji, S. Yamada, Y. Kitagawa, M. Okumura, K. Yamaguchi
- Journal Title
  
  J. Phys. Chem
  
  Volume: A113 Issue: 52 Pages: 15281-15297
- DOI
  10.1021/jp905991r
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Resonating Coupled-Cluster CI Approach to Ion-Radical Systems : Comparison with the unrestricted Coupled-Cluster Approach2009
- Author(s)
  S. Yamanaka, S. Nishihara, K. Nakata, Y. Yonezawa, M. Okumura, T. Takada, H. Nakamura, K. Yamaguchi
- Journal Title
  
  Int. J. Quant. Chem
  
  Volume: 109 Issue: 15 Pages: 3811-3818
- DOI
  10.1002/qua.22441
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] Resonating coupled-cluster CI approach to ion-radical systems : Comparison with unrestricted coupled-cluster approach2009
- Author(s)
  S.Yamanaka, K.Yamaguchi, et al.
- Journal Title
  
  Int.J.Quant.Chem. 109
  
  Pages: 3811-3818
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550014
[Journal Article] A GSO-HDFT study of noncollinear spin structures of [2Fe-2S] cluster2007
- Author(s)
  M. shoji, K. Koizumi, R. Takeda, Y. Kitagawa, S. Yamanaka, M. Okumura, K. Yamaguchi
- Journal Title
  
  Polyhedron 26
  
  Pages: 2335-2341
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350070
[Journal Article] Ab initio studies on the zero-field splitting parameters of manganese porphyrin complexes2007
- Author(s)
  R. Takeda, K. Koizumi, M. Shoji, H. Nitta, S. Yamanaka, M. Okumura, K. Yamaguchi
- Journal Title
  
  Polyhedron 26
  
  Pages: 2309-2312
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350070
[Journal Article] Theoretical study of magnetism of manganese clusters
- Author(s)
  Shusuke Yamanaka, Yuki Mitsuta, Takashi Kawakami, Yasutaka Kitagawa, Haruki Nakamura, Mitsutaka Okumura, Kizashi Yamaguchi
- Journal Title
  
  Journal of Physical Society Conference Series
  
  Volume: (in press)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23550016
[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] Theory of chemical bonds in metalloenzymes XVIII. Importance of mixed-valence configurations for Mn5O5, CaMn4O5 and Ca2Mn3O5 clusters revealed by UB3LYP computations. A bio-inspired strategy for artificial photosynthesis
- Author(s)
  K. Yamaguchi, M. Shoji, H. Isobe, Y. Kitagawa, S. Yamada, T. Kawakami, S. Yamanaka, M. Okumura
- Journal Title
  
  Polyhedron
  
  Volume: 57 Pages: 138-149
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23550016
[Presentation] Global Reaction Root Mapping in Free Energy of Alanine Tripeptide in Water2018
- Author(s)
  Mitsuta Yuki, Johannes Kastner, S. Yamanaka, T. Kawakami, M. Okumura
- Organizer
  Sanibel Symposium
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K05390
[Presentation] アンブレラ積分を利用した自由エネルギー反応経路探索法2017
- Author(s)
  満田祐樹，山中秀介，川上貴資，奥村光隆
- Organizer
  第11回分子科学討論会
- Data Source
  KAKENHI-PROJECT-15K05390
[Presentation] 分子構造を反映させた線形応答関数の計算2017
- Author(s)
  大成仁太，丸山智大，満田祐樹，川上貴資，山中秀介，奥村光隆
- Organizer
  第11回分子科学討論会
- Data Source
  KAKENHI-PROJECT-15K05390
[Presentation] Development of a new approach to design of catalytic fields2017
- Author(s)
  Shusuke Yamanaka, Tomohiro Maruyama, Jinta Ohnari, Colin Kitakawa, Yuki Mitsuta, Takashi Kawakami, Mitsutaka Okumura
- Organizer
  The 11th Japanese-Russian Workshop on “Open Shell Compounds and Molecular Spin Devices
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K05390
[Presentation] モデル系及び分子系における線形応答関数を用いたNearsightedness of electronic matterの研究2017
- Author(s)
  丸山智大，大成仁太，満田祐樹，川上貴資，山中秀介，奥村光隆
- Organizer
  第11回分子科学討論会
- Data Source
  KAKENHI-PROJECT-15K05390
[Presentation] Development of a new computational method to design catalytic fields2016
- Author(s)
  Shusuke Yamanaka
- Organizer
  Japan-France-Spain Joint-Symposium on Theoretical and Computational Science of Complex Systems
- Place of Presentation
  京都大学福井研究センター
- Year and Date
  2016-10-26
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K05390
[Presentation] How to model transition metal complexes for QM/MM calculations2016
- Author(s)
  Shusuke Yamanaka
- Organizer
  International Conference of Molecular Based Magnets
- Place of Presentation
  仙台国際センター
- Year and Date
  2016-09-06
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K05390
[Presentation] 結合次数の線形応答関数とその応用2015
- Author(s)
  山中秀介
- Organizer
  分子科学討論会2015
- Place of Presentation
  東京工業大学(東京都目黒区)
- Year and Date
  2015-09-15
- Data Source
  KAKENHI-PROJECT-15K05390
[Presentation] Linear response function of bond-orders: An intrinsic property to describe chemical reactivities of molecules2015
- Author(s)
  Shusuke Yamanaka
- Organizer
  6th JCS International Symposium on Theoretical Chemistry
- Place of Presentation
  Smolenice (Slovakia)
- Year and Date
  2015-10-14
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K05390
[Presentation] A new method for designing effective fields that mimic catalytic fields based on linear response function of bond order2015
- Author(s)
  Shusuke Yamanaka
- Organizer
  2015 International Chemical Congress of Pacific Basin Societies (Pacifichem 2015)
- Place of Presentation
  Hawaii (USA)
- Year and Date
  2015-12-18
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K05390
[Presentation] Linear response analysis of finite systems: the reasons why "nearsightedness" holds even for finite systems2014
- Author(s)
  Shusuke Yamanaka
- Organizer
  The 54th Sanibel Symposium
- Place of Presentation
  St. Simons Island, Georgia, US
- Year and Date
  2014-02-19
- Data Source
  KAKENHI-PROJECT-23550016
[Presentation] Density functional study of magnetism of manganese clusters2013
- Author(s)
  Shusuke Yamanaka
- Organizer
  The International Conference on strongly correlated electron systems
- Place of Presentation
  Ito International Research Center Conference, The Hongo campus of the University of Tokyo
- Year and Date
  2013-08-06
- Data Source
  KAKENHI-PROJECT-23550016
[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
- Organizer
  分子科学討論会
- Place of Presentation
  京都テルサ
- Year and Date
  2013-09-26
- Data Source
  KAKENHI-PROJECT-23550016
[Presentation] Bond-order and spin density versions of linear response function:Toward guidelines of QM/MM boundaries for reliable computations2013
- Author(s)
  Shusuke Yamanaka
- Organizer
  The 12th Asian Pacific Physic Conference. The third Asia-Europe Physics Summit
- Place of Presentation
  Makuharimesse Chiba
- Year and Date
  2013-07-16
- Data Source
  KAKENHI-PROJECT-23550016
[Presentation] Density functional study of noncollinear magnetism of Mn clsuters2013
- Author(s)
  Shusuke Yamanaka
- Organizer
  International Symposium on Theoretical Chemistry
- Place of Presentation
  Todaiji Culture Center, Nara
- Year and Date
  2013-12-03
- Data Source
  KAKENHI-PROJECT-23550016
[Presentation] 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
- Organizer
  日本化学会第93春年会
- Place of Presentation
  立命館大学, 草津キャンパス
- Year and Date
  2013-03-23
- Data Source
  KAKENHI-PROJECT-23550016
[Presentation] Ab initio study of structural effects of dinuclear mixed valence Mn complexes2012
- Author(s)
  Shusuke Yamanaka
- Organizer
  XXIst International Symposium on the Jahn-Teller Effect
- Place of Presentation
  Tsukuba University
- Year and Date
  2012-08-27
- Data Source
  KAKENHI-PROJECT-23550016
[Presentation] How to determine boundaries of QM/MM calculations. A guideline based on linear response function2012
- Author(s)
  Shusuke Yamanaka
- Organizer
  JSST 2012 International conference on Simulation Technology
- Place of Presentation
  兵庫県ポートアイランド
- Year and Date
  2012-09-27
- Data Source
  KAKENHI-PROJECT-23550016
[Presentation] Assessment of density functional theory2011
- Author(s)
  山中秀介
- Organizer
  ISTCP VII
- Place of Presentation
  早稲田大学
- Data Source
  KAKENHI-PROJECT-23550016
[Presentation] Density functional study of manganese complexes2011
- Author(s)
  Shusuke Yamanaka
- Organizer
  Fukui International Symposium for theoretical chemistry, Fukui Institute for fundamental chemistry
- Place of Presentation
  Kyoto University
- Year and Date
  2011-08-31
- Data Source
  KAKENHI-PROJECT-23550016
[Presentation] Density functional study of manganese complexes2011
- Author(s)
  山中秀介
- Organizer
  Fukui International Symposium ..
- Place of Presentation
  福井謙一記念研究センター
- Data Source
  KAKENHI-PROJECT-23550016
[Presentation] Ab initio DFT(UB3LYP)による光合成光化学系IIの電子状態の解析2011
- Author(s)
  山中秀介
- Organizer
  日本化学会コンピュータ化学部会「理論化学で探る触媒化学」
- Place of Presentation
  大阪科学技術センター
- Data Source
  KAKENHI-PROJECT-23550016
[Presentation] Ab initio DFT(UB3LYP)による光合成光化学系 II の電子状態の解析2011
- Author(s)
  山中秀介
- Organizer
  日本化学会コンピュータ化学部会「理論化学で探る触媒」
- Place of Presentation
  大阪科学技術センター
- Year and Date
  2011-06-21
- Data Source
  KAKENHI-PROJECT-23550016
[Presentation] Mn複核錯体の磁性の密度汎関数理論～遷移金属酵素中心解析に向けて～2011
- Author(s)
  山中秀介
- Organizer
  大阪大学蛋白研セミナー「タンパク質科学の未来を語る：実験・理論研究者の対話」
- Place of Presentation
  大阪大学蛋白質研究所
- Data Source
  KAKENHI-PROJECT-23550016
[Presentation] Towards reliable density functional ..2011
- Author(s)
  山中秀介
- Organizer
  QSTCP XVI
- Place of Presentation
  石川県立美術館
- Data Source
  KAKENHI-PROJECT-23550016
[Presentation] Assessment of density functional theory2011
- Author(s)
  Shusuke Yamanaka
- Organizer
  The VIIIth congress of the international society of theoretical chemical physics
- Place of Presentation
  Waseda University
- Year and Date
  2011-09-03
- Data Source
  KAKENHI-PROJECT-23550016
[Presentation] Towards reliable density functional approaches for manganese complexes2011
- Author(s)
  Shusuke Yamanaka
- Organizer
  XVIth International Workshop on Quantum Systems in Chemistry and Physics
- Place of Presentation
  Ishikawa Prefecture Museum of Art, Kanazawa
- Year and Date
  2011-09-16
- Data Source
  KAKENHI-PROJECT-23550016
[Presentation] Mn複核錯体の磁性の密度汎関数理論~遷移金属酵素中心解析に向けて~2011
- Author(s)
  山中秀介
- Organizer
  大阪大学蛋白研セミナー「蛋白質科学の未来を語る:実験理論研究者の対話」
- Place of Presentation
  大阪大学蛋白質研究所
- Year and Date
  2011-11-21
- Data Source
  KAKENHI-PROJECT-23550016
[Presentation] AB INITIO STUDY OF MAGNETIC INTERACTIONS OF DEDEHYDRONATED POLYENE DIRADICALS2010
- Author(s)
  山中秀介
- Organizer
  The 12th International Conference on Molecule-Based Magnets
- Place of Presentation
  北京(中国)
- Year and Date
  2010-08-08
- Data Source
  KAKENHI-PROJECT-19350070
[Presentation] Ab initio study of manganese cluster in photosystem II2010
- Author(s)
  山中秀介
- Organizer
  The 15th International Congress of Photosynthesis
- Place of Presentation
  北京(中国)
- Year and Date
  2010-08-22
- Data Source
  KAKENHI-PROJECT-19350070
[Presentation] MkMRCC, APUCC and APUBD Approaches to 1, n-Didehydro Polyene Diradicals : The Nature of Through-bond Exchange Interactions2010
- Author(s)
  S.Yamanaka
- Organizer
  Molecular Quantum Mechanics 2010
- Place of Presentation
  カルフォルニア(アメリカ合衆国)
- Year and Date
  2010-05-24
- Data Source
  KAKENHI-PROJECT-19350070
[Presentation] Ab initio DFT study of structural effects of dinuclear mixed-valence Mn complexes
- Author(s)
  山中秀介
- Organizer
  XXIst International Symposium on the Jahn-Teller Effect
- Place of Presentation
  茨城県筑波市筑波大学
- Data Source
  KAKENHI-PROJECT-23550016
[Presentation] How to determine boundaries for QM/MM calculations: A guideline based on linear response function
- Author(s)
  山中秀介
- Organizer
  JSST2012 International Conference on Simulation Technology
- Place of Presentation
  兵庫県神戸市ポートアイランド
- Data Source
  KAKENHI-PROJECT-23550016
[Presentation] 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
- Author(s)
  山中秀介
- Organizer
  日本化学会第93春年会
- Place of Presentation
  滋賀県草津市立命館大学びわこ・くさつキャンパス
- Data Source
  KAKENHI-PROJECT-23550016

1. OKUMURA Mitsutaka (40356712)

# of Collaborated Projects: 3 results

# of Collaborated Products: 28 results
2. KAWAKAMI Takashi (30321748)

# of Collaborated Projects: 3 results

# of Collaborated Products: 24 results
3. KITAGAWA Yasutaka (60362612)

# of Collaborated Projects: 3 results

# of Collaborated Products: 21 results
4. NAGAO Hidemi (30291892)

# of Collaborated Projects: 2 results

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

# of Collaborated Projects: 1 results

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

# of Collaborated Projects: 1 results

# of Collaborated Products: 3 results
7. SHEN Kenjin (60261161)

# of Collaborated Projects: 1 results

# of Collaborated Products: 3 results
8. NAKAMURA Haruki (80134485)

# of Collaborated Projects: 1 results

# of Collaborated Products: 4 results
9. ISOBE Hiroshi

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
10. 片岡祐介

# of Collaborated Projects: 0 results

# of Collaborated Products: 2 results
11. 吉岡泰規

# of Collaborated Projects: 0 results

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

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
13. 菅倫寛

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
14. 秋田総理

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results

Yamanaka Shusuke 山中 秀介

YAMANAKA Syuusuke 山中 秀介

山中 秀介 ヤマナカ シユウスケ

Research Projects

Research Products

Co-Researchers

Development of a computational method to design catalytic fields based on linear response function and its application to enzymesPrincipal Investigator

Principal Investigator

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

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Development of QM/MM hybrid method for strongly correlated systems and its applications to reaction centers of bioenzyemesPrincipal Investigator

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

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

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一般化されたスピン密度汎関数法の開発とノンコリニア分子磁性への応用Principal Investigator

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[Book] 金属錯体の量子計算化学, (1章3節)「独立粒子モデル・対称性の破れと多電子問題」2014

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[Book] 金属錯体の量子計算化学, (4章2節)「錯体の磁性の量子化学」2014

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[Book] 錯体化学選書⑩ 『金属錯体の量子計算化学』2014

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[Book] 錯体化学選書 『金属錯体の量子計算化学』(榊 茂好・山口 兆・増田秀樹編), 4章2節「錯体の磁性の量子化学」2014

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[Book] 錯体化学選書 『金属錯体の量子計算化学』(榊 茂好・山口 兆・増田秀樹編), 1章3節「独立粒子モデル・対称性の破れと多電子問題」2014

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[Book] 錯体選書(10)金属錯体の量子計算化学2014

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[Book] Density functional study of manganese complexes: Protonation effects on geometries and magnetism2012

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[Book] Progress in Theoretical Chemistry and Physics2012

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[Book] Progress in Theoretical Chemistry and Physics2012

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Yamanaka Shusuke 山中秀介

YAMANAKA Syuusuke 山中秀介

山中秀介ヤマナカシユウスケ

[Book] 錯体化学選書⑩　『金属錯体の量子計算化学』2014

[Book] 錯体化学選書 『金属錯体の量子計算化学』(榊茂好・山口兆・増田秀樹編), 4章2節「錯体の磁性の量子化学」2014

[Book] 錯体化学選書 『金属錯体の量子計算化学』(榊茂好・山口兆・増田秀樹編), 1章3節「独立粒子モデル・対称性の破れと多電子問題」2014