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

• Project/Area Number: 23550016
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Physical chemistry
• Research Institution: Osaka University
• Principal Investigator: YAMANAKA Shusuke 大阪大学, 理学(系)研究科(研究院), 助教 (10324865)
• Project Period (FY): 2011 – 2013
• Project Status: Completed (Fiscal Year 2013)
• Budget Amount: ¥3,900,000 (Direct Cost: ¥3,000,000、Indirect Cost: ¥900,000); Fiscal Year 2013: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000); Fiscal Year 2012: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000); Fiscal Year 2011: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000)
• Keywords: 密度汎関数理論 / 光化学系II / 磁性 / マンガンクラスター / QM/MM理論 / 光合成光化学系II / 磁性状態 / QM/MM境界問題 / 結合次数の線形応答関数解析 / 酸化状態 / Mn多核錯体 / 第一原理計算 / 水分解反応

Research Abstract

In 2011, the structure of the the water oxydation reaction center of photosystem II is presented. We performed calculations with using their X-ray structure and published the results of electronic ans spin structures of their structure, in which we examined all possible oxidation states with all possible spin structures. To our knowledge, this is the first paper on computational results of the Mn clusters of photosystem II. Subsequently, we examined natural orbitals and geometry changes to propose the possible reaction mechanisms to oxidize the water molecules. On the other side, because there is slight contradiction between calculational results and experimental results, we examined functional dependency of the description of magnetism of Mn complexes with constructing original test sets of Mn complexes. We also examined noncollinear magnetism of Mn clusters and proposed a QM/MM boundary guideline based on linear response function of spin density.

Research Products

• [Journal Article] A spin density version of linear response function: Toward guidelines of QM/MM boundaries for reliable computations (2014)
  • Author(s): Shusuke Yamanaka, Kazuto Nakata, Mitsutaka Okumura, Kizashi Yamaguchi, Haruki Nakamura
  • Journal Title: Journal of Physical Society Conference Series Volume: 1
  • Peer Reviewed
• [Journal Article] Theory of chemical bonds in metalloenzymes XIX: labile manganese oxygen bonds of the CaMn4O5 cluster in oxygen evolving complex of photosystem II (2014)
  • 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
• [Journal Article] A Spin Density Version of Linear Response Function: Toward Guidelines of QM/MM Boundaries for Reliable Computations (2014)
  • 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
• [Journal Article] Theoretical study of magnetism of manganese clusters (2014)
  • 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
• [Journal Article] Combination of approximate spin-projection and spin-restricted calculations based on ONIOM method for geometry optimization of large biradical systems (2013)
  • 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
• [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 photosynthesis (2013)
  • Author(s): K. Yamaguchi , Y. Kitagawa, H. Isobe , M. Shoji, S. Yamanaka, M. Okumura
  • Journal Title: Polyhedron Volume: 57 Pages: 138-149
  • Peer Reviewed
• [Journal Article] Linear response function approach for the boundary problem of QM/MM methods (2013)
  • 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
• [Journal Article] Ab initio DFT study of magneto-structural correlation of dinuclear mixed-valence Mn complexes (2013)
  • 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
• [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 calculations (2013)
  • 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
• [Journal Article] How to determine boundaries for QM/MM calculations : A guideline based on linear response function for glutathione (2013)
  • 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
• [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 structures (2013)
  • 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
• [Journal Article] Theory of chemical bonds in metalloenzymes XVI. Oxygen activation by high-valent transition metal ions in native and artificial systems (2013)
  • 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
• [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 structures (2013)
  • 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
• [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 Calculations (2013)
  • 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
• [Journal Article] Theory of chemical bonds in metalloenzymes XVI. Oxygen activation by high-valent transition metal ions in native and artificial systems (2013)
  • 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
• [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 (2013)
  • 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
• [Journal Article] Ab initio DFT study of magneto-structural correlation of dinuclear mixed-valence Mn complexes (2013)
  • Author(s): S. Yamanaka, K. Komi, K. Ueda, . Kitagawa, T. Kawakami, M. Okumura, H. Nakamura, K. Yamaguchi
  • Journal Title: Journal of Physics : Conference Series Volume: 428 Pages: 12035-12035
  • DOI: 10.1088/1742-6596/428/1/012035
  • Peer Reviewed
• [Journal Article] How to determine boundaries for QM/MM calculations: A guideline based on linear response function for glutathione (2013)
  • 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
• [Journal Article] Combination of approximate spin-projection and spin-restricted calculations based on ONIOM method for geometry optimization of large biradical systems (2013)
  • 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
• [Journal Article] Linear response function approach for the boundary problem of QM/MM methods (2013)
  • 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
• [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
• [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 resolution (2012)
  • 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
• [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) Calculations (2012)
  • 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
• [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 functional (2012)
  • 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
• [Journal Article] Locality and nonlocality of electronic structures of molecular systems : Toward QM/MM and QM/QM approaches (2012)
  • 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
• [Journal Article] Similarities of artificial photosystems by ruthenium oxo complexes and native water splitting systems (2012)
  • Author(s): Koji Tanaka, Hiroshi Isobe, Shusuke Yamanaka, Kizashi Yamaguchi
  • Journal Title: PNAS Volume: 109 Pages: 15600-15605
  • Peer Reviewed
• [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 ions (2012)
  • 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
• [Journal Article] Electronic and Spin Structures of the CaMn4O5(H2O)4 Cluster in OEC of PSII Refined to 1.9 A X-ray Resolution (2012)
  • 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
  • Peer Reviewed
• [Journal Article] Locality and nonlocality of electronic structures of molecular systems : Toward QM/MM and QM/QM approaches (2012)
  • 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
• [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
• [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) calculations (2012)
  • 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
• [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 functional (2012)
  • 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
• [Journal Article] Similarities of artificial photosystems by ruthenium oxo complexes and native water splitting systems (2012)
  • 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
• [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 Reaction (2012)
  • 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
• [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 Resolution (2012)
  • 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
• [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 Ions (2012)
  • 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
• [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 results (2011)
  • 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
• [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 resolution (2011)
  • 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
• [Journal Article] Ab initio study of magnetic interactions of manganese-oxide clusters (2011)
  • 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
• [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 reaction (2011)
  • 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
• [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 resolution (2011)
  • 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
• [Journal Article] Ab initio Study of Magnetic Interactions of Manganese-Oxide Clusters (2011)
  • 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
• [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 results (2011)
  • 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
• [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 Resolution (2011)
  • 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
• [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
• [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
• [Presentation] Linear response analysis of finite systems: the reasons why "nearsightedness" holds even for finite systems (2014)
  • Author(s): Shusuke Yamanaka
  • Organizer: The 54th Sanibel Symposium
  • Place of Presentation: St. Simons Island, Georgia, US
  • Year and Date: 2014-02-19
• [Presentation] Density functional study of noncollinear magnetism of Mn clsuters (2013)
  • Author(s): Shusuke Yamanaka
  • Organizer: International Symposium on Theoretical Chemistry
  • Place of Presentation: Todaiji Culture Center, Nara
  • Year and Date: 2013-12-03
• [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
• [Presentation] Density functional study of magnetism of manganese clusters (2013)
  • 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
• [Presentation] Bond-order and spin density versions of linear response function:Toward guidelines of QM/MM boundaries for reliable computations (2013)
  • 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
• [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
• [Presentation] How to determine boundaries of QM/MM calculations. A guideline based on linear response function (2012)
  • 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
• [Presentation] Ab initio study of structural effects of dinuclear mixed valence Mn complexes (2012)
  • Author(s): Shusuke Yamanaka
  • Organizer: XXIst International Symposium on the Jahn-Teller Effect
  • Place of Presentation: Tsukuba University
  • Year and Date: 2012-08-27
• [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
• [Presentation] Towards reliable density functional approaches for manganese complexes (2011)
  • 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
• [Presentation] Assessment of density functional theory (2011)
  • 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
• [Presentation] Density functional study of manganese complexes (2011)
  • 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
• [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
• [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
• [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
• [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
• [Presentation] Density functional study of manganese complexes (2011)
  • 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
• [Presentation] Assessment of density functional theory (2011)
  • Author(s): 山中秀介
  • Organizer: ISTCP VII
  • Place of Presentation: 早稲田大学
• [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
• [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
• [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
• [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)
• [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)
• [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
• [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
• [Book] Calculation of Magnetic Properties and Spectroscopic Parameters of Manganese Clusters with Density Functional Theory (2012)
  • Author(s): K. Kanda, S. Yamanaka, T. Saito, Y. Kitagawa, T. Kawakami, M. Okumura, K. Yamaguchi
  • Publisher: Springer
• [Book] Density functional study of manganese complexes: Protonation effects on geometries and magnetism (2012)
  • Author(s): S. Yamanaka, K. Kanda, T. Saito, Y. Kitagawa, T. Kawakami, M. Ehara, M. Okumura, H. Nakamura, K. Yamaguchi
  • Publisher: Springer
• [Book] DFT Calculations of the Heterojunction Effect for Precious Metal Cluster Catalysis (2012)
  • Author(s): M. Okumura, K. Sakata, T. Tada, S. Yamada, K. Okazaki, Y. Kitagawa, T. Kawakami, S. Yamanaka
  • Publisher: Springer
• [Book] Progress in Theoretical Chemistry and Physics (2012)
  • Author(s): K. Kanda, S. Yamanaka, T. Saito, Y. Kitagawa, T. Kawakami, M. Okumura, K. Yamaguchi
  • Publisher: Springer
• [Book] Progress in Theoretical Chemistry and Physics (2012)
  • Author(s): S. Yamanaka, K. Kanda, T. Saito, Y. Kitagawa, T. Kawakami, M. Ehara, M. Okumura, H. Nakamura, K. Yamaguchi
  • Publisher: Springer
• [Book] Progress in Theoretical Chemistry and Physics (2012)
  • Author(s): M. Okumura, K. Sakata, K. Tada, S. Yamada, K. Okazaki, Y. Kitagawa, T. Kawakami, S. Yamanaka
  • Publisher: Springer
• [Book] Progress in Theoretical Chemistry and Physics (2012)
  • Author(s): N. Yasuda, Y. Kitagawa, H. Hatake, T. Saito, Y. Kataoka, T. Matsui, T. Kawakami, S. Yamanaka, M. Okumura
  • Publisher: Springer
• [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
• [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