論文
公開件数:83件
No. 掲載種別 単著・共著区分 タイトル 著者 誌名 出版者 巻号頁 出版日 ISSN DOI URL 概要
1 研究論文(学術雑誌)
共著
UNO DMRG CAS CI calculations of binuclear manganese complex Mn(IV)2O2(NHCHCO2)4: Scope and applicability of Heisenberg model
T. Kawakami, K. Miyagawa, S. Sharma, T. Saito, M. Shoji, S. Yamada, S. Yamanaka, M. Okumura, T. Nakajima*, K. Yamaguchi
Journal of Computational Chemistry

40, 333-341
2019

doi.org/10.1002/jcc.25602


2 研究論文(学術雑誌)
共著
Quantitative Assessment of rPM6 for Fluorine- and Chlorine-Containing Metal Complexes: Comparison with Experimental, First-Principles, and Other Semiempirical Results
T. Saito*, M. Fujiwara, Y. Takano
Molecules

23, 3332-1-3332-17
2018

10.3390/molecules23123332


3 研究論文(学術雑誌)
共著
近似スピン射影法の開発と多核遷移金属錯体の電子状態・分子構造・物性解明への展開
北河康隆 齋藤徹 山口兆
Bulletin of Japan Society of Coordination Chemistry (Accounts)

71, 57-68
2018

doi.org/10.4019/bjscc.71.57


4 研究論文(学術雑誌)
共著
Transition State Search Using rPM6: Iron- and Manganese-catalyzed Oxidation Reactions as a Test Case
T. Saito*, Y. Takano
Bulletin of the Chemical Society of Japan

91, 1377-1389
2018

10.1246/bcsj.20180119


5 研究論文(学術雑誌)
共著
A Bis(μ-oxido)dinickel(III) Complex with a Triplet Ground State
Y. Morimoto*, Y. Takagi, T. Saito, T. Ohta, T. Ogura, N. Tohnai, M. Nakano, S. Itoh*
Angewandte Chemie International Edition

57, 7640-7643
2018

10.1002/anie.201802779


6 研究論文(学術雑誌)
共著
rPM6 Parameters for Phosphorous and Sulfur Containing Open-Shell Molecules
T. Saito*, Y. Takano
Molecular Physics

116, 602-610
2018

10.1080/00268976.2017.1377849


7 研究論文(学術雑誌)
共著
rPM6 Parameters for Manganese and Application to Transition State Search for Oxidation Reactions of Cyclohexene by Manganese(IV)-Oxo Species
T. Saito*, Y. Takano
Chemistry Letters

46/ 10, 1567-1569
2017

10.1246/cl.170687


8 研究論文(学術雑誌)
共著
Full-valence Density Matrix Renormalization Group Calculations on meta-Benzyne, Based on Unrestricted Natural Orbitals Revisit of Seamless Continuation from Broken-symmetry to Symmetry-adapted Models for Diradicals
T. Kawakami*, T. Saito, S. Sharma, S. Yamanaka, S. Yamada, T. Nakajima, M. Okumura, K. Yamaguchi*
Molecular Physics

115/ 17-18, 2267-2284
2017

10.1080/00268976.2017.1337251


9 研究論文(学術雑誌)
共著
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 anions
K. Miyagawa, K. Komi, J. Ohnari, S. Maruyama, S. Yamanaka*, T. Saito, T. Kawakami, K. Yamaguchi, M. Okumura
Polyhedron

136, 102-109
2017

10.1016/j.poly.2017.03.044


10 研究論文(学術雑誌)
共著
Theoretical Study of Magnetic Interaction in Pyrazole-bridged Dinuclear Cu(II) Complex
K. Miyagi, Y. Kitagawa*, M. Asaoka, R. Teramoto, Y. Natori, T. Saito, M. Nakano*
Polyhedron

136, 132-135
2017

10.1016/j.poly.2017.03.017


11 研究論文(学術雑誌)
共著
UNO DMRG CASCI Calculations of Effective Exchange Integrals for m-Phenylene-bis-methylene Spin Clusters
T. Kawakami*, S. Sano, T. Saito, S. Sharma, M. Shoji, S. Yamada, Y. Takano, S. Yamanaka, M. Okumura, T. Nakajima, K. Yamaguchi
Molecular Physics

115/ 17-18, 2154-2167
2017

10.1080/00268976.2017.1301586


12 研究論文(学術雑誌)
共著
Assessment of Semi-empirical Molecular Orbital Calculations for Describing Magnetic Interactions
T. Saito*, Y. Kitagawa, T. Kawakami, S. Yamanaka, M. Okumura, Y. Takano
Polyhedron

136, 52-57
2017

10.1016/j.poly.2017.02.029


13 研究論文(学術雑誌)
共著
Quantum Mechanics Study on Synthetic Model of Copper-containing Quercetin 2,4-Dioxygenase
T. Numata, T. Saito*, T. Kawakami, S. Yamanaka, M. Okumura
Polyhedron

136, 46-51
2017

10.1016/j.poly.2017.02.009


14 研究論文(学術雑誌)
共著
Heterogeneous Catalase-like Activity of Gold(I)-Cobalt(III) Metallosupramolecular Ionic Crystals
M. Yamada, N. Yoshinari, N. Kuwamura, T. Saito, S. Okada, S. P. Maddala, K. Harano, E. Nakamura, K. Yamagami, K. Yamanaka, A. Sekiyama, T. Suenobu, Y. Yamada, T. Konno*
Chemical Science

8, 2671-2676
2017

10.1039/C6SC04993A


15 研究論文(学術雑誌)
共著
Reparameterization of PM6 Applied to Organic Diradical Molecules
T. Saito*, Y. Kitagawa, Y. Takano
Journal of Physical Chemistry A

120, 8750-8760
2016

10.1021/acs.jpca.6b08530


16 研究論文(学術雑誌)
共著
QM/MM Study of Hydrolysis of Arginine Catalyzed by Arginase
T. Saito*, T. Kawakami, S. Yamanaka, M. Okumura
Molecular Physics

114, 431-439
2016

10.1080/00268976.2015.1078506


17 研究論文(学術雑誌)
共著
Nearsightedness-related indices of finite systems based on linear response function:one dimensional cases
Y. Mitsuta, S. Yamanaka*, T. Saito, T. Kawakami, K. Yamaguchi, M. Okumura, H. Nakamura
Molecular Physics

114, 380-388
2016

10.1080/00268976.2015.1076581


18 研究論文(学術雑誌)
共著
Theoretical studies on the magnetic and conductive properties of crystals containing open-shell trioxotriangulene radicals
K. Kinoshita, T. Kawakami*, Y. Morita, T. Saito, S. Yamanaka, M. Okumura, K. Yamaguchi
Bulletin of Chemical Society of Japan

89, 315-333
2016

10.1246/bcsj.20150322


19 研究論文(学術雑誌)
共著
Theoretical Investigation for Hetero-junction Effects in Polymer-stabilized Au Nano-cluster Catalysis: Difference in Catalytic Activity between Au:PVP and Au:PAA
K. Sakata, Y. Ato, K. Tada, H. Koga, S. Yamanaka, T. Kawakami, T. Saito, M. Okumura*
Chemistry Letters

45, 344-346
2016

10.1246/cl.151149


20 研究論文(学術雑誌)
共著
Theoretical Study of Electronic Properties of Phenalenyl Radical and Zethrene Diradical Species: Possibility of Triplet Oxygen Adsorption onto Graphene Surfacee
K. Kinoshita, T. Kawakami*, S. Yoshimura, T. Saito, Y. Kitagawa, S. Yamanaka, M. Okumura, K. Yamaguchi
Bulletin of Chemical Society of Japan

88, 149-161
2015




21 研究論文(国際会議プロシーディングス)
共著
First Principle Calculations of Effective Exchange Integrals: Comparison between SR (BS) and MR Computational Results
K. Yamaguchi, S. Nishihara, T. Saito, S. Yamanaka, Y. Kitagawa, T. Kawakami, S. Yamada, H. Isobe, M. Okumura
AIP Conference Proceedings

1642, 15-19
2015




22 研究論文(学術雑誌)
共著
Computational Study of Catalytic Reaction of Quercetin 2,4-Dioxygenase
T. Saito*, T. Kawakami, S. Yamanaka, M. Okumura
Journal of Physical Chemistry B

119, 6952-6962
2015




23 研究論文(学術雑誌)
共著
Quantum Mechanics/Molecular Mechanics Study of Oxygen Binding in Hemocyanin
T. Saito, W. Thiel*
Journal of Physical Chemistry B

118, 5034-5043
2014




24 研究論文(学術雑誌)
共著
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
K. Yamaguchi, H. Isobe, S. Yamanaka, T. Saito, K. Kanda, M. Shoji, Y. Umena, K. Kawakami, J.-R. Shen, N. Kamiya, M. Okumura
International Journal of Quantum Chemistry

113, 525-541
2013




25 研究論文(学術雑誌)
共著
The Nature of Chemical Bonds of the CaMn4O5 Cluster in Oxygen Evolving Complex of Photosystem II. Jahn-Teller Distortion and Its Suppression by Ca Doping in Cubane Structures
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
International Journal of Quantum Chemistry

113, 453-473
2013




26 研究論文(学術雑誌)
共著
Combination of Approximate Spin-projection and Spin-restricted Calculations Based on ONIOM Method for Geometry Optimization of Large Biradical Systems
Y. Kitagawa, N. Yasuda, H. Hatake, T. Saito, Y. Kataoka, T. Matsui, T. Kawakami, S. Yamanaka,M. Okumura, K. Yamaguchi
International Journal of Quantum Chemistry

113, 290-295
2013




27 研究論文(国際会議プロシーディングス)
共著
Theory of chemical bonds in metalloenzymes - Manganese oxides clusters in the oxygen evolution center
K. Yamaguchi, M. Shoji, T. Saito, H. Isobe, S. Yamada, S. Nishihara, T. Kawakami, Y. Kitagawa, S. Yamanaka, M. Okumura
AIP Conference Proceedings

1504, 63-79
2012




28 研究論文(学術雑誌)
共著
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
T. Saito, M. Shoji, K. Kanda, H. Isobe, S. Yamanaka, Y. Kitagawa, S. Yamada, T. Kawakami, M. Okumura, K. Yamaguchi
International Journal of Quantum Chemistry

112, 121-135
2012




29 研究論文(学術雑誌)
共著
Does B3LYP Correctly Describe Magnetism of Manganese Complexes with Various Oxidation Numbers and Various Structural Motifs
S. Yamanaka, K. Kanda, T. Saito, Y. Kitagawa, T. Kawakami, M. Ehara, M. Okumura, H. Nakamura, K. Yamaguchi
Chemical Physics Letters

519-520, 134-140
2012




30 研究論文(学術雑誌)
共著
Structure and Reactivity of the Mixed-Valence CaMn4O5(H2O)4 and CaMn4O4(OH)(H2O)4 Clusters at Oxygen Evolution Complex of Photosystem II. Hybrid DFT (UB3LYP and UBHandHLYP) Calculations
S. Yamanaka, T. Saito, K. Kanda, H. Isobe, Y. Umena, K. Kawakami, J. -R. Shen, N. Kamiya, M. Okumura, H. Nakamura, K. Yamaguchi
International Journal of Quantum Chemistry

112, 321-343
2012




31 研究論文(学術雑誌)
共著
Possible Mechanisms of Water Splitting Reaction Based on Proton and Electron Release Pathways Revealed for CaMn4O5 Cluster of PSII Refined to 1.9 Å X-Ray Resolution
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
International Journal of Quantum Chemistry

112, 253-276
2012




32 研究論文(学術雑誌)
共著
Performance of the Coupled Cluster and DFT Methods for Through-space Magnetic Interactions of Nitroxide Dimer
T. Saito, A. Ito, T. Watanabe, T. Kawakami, M. Okumura, K. Yamaguchi
Chemical Physics Letters

542, 19-25
2012




33 研究論文(国際会議プロシーディングス)
共著
Vibrational Frequency without Spin Contamination Error - Approximately Spin-Projected Force Constant
Y. Kitagawa, T. Saito, Y. Kataoka, Y. Nakanishi, T. Matsui, T. Kawakami, M. Okumura, K. Yamaguchi
AIP Conference Proceedings

1504, 879-882
2012




34 研究論文(学術雑誌)
共著
Analytical Gradients for Density Functional Calculations with Approximate Spin Projection
T. Saito, W. Thiel
Journal of Physical Chemistry A

116, 10864-10869
2012




35 研究論文(学術雑誌)
共著
Theoretical Study on Adsorption Phenomena onto Simple Aromatic Hydrocarbon Molecules
K. Kinoshita, T. Saito, T. Kawakami, A. Ito, Y. Kitagawa, S. Yamanaka, K. Yamaguchi, M. Okumura
Polyhedron

30, 3249-3255
2011




36 研究論文(学術雑誌)
共著
Theoretical Study of Intra- and Inter-Chain Magnetic Interactions in [Ni(chxn)2Br]Br2
Y. Kitagawa, Y. Nakanishi, Y. Kataoka, T. Saito, N. Yasuda, T. Kawakami, S. Yamanaka, M. Okumura, K. Yamaguchi
Polyhedron

30, 3116-3120
2011




37 研究論文(学術雑誌)
共著
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
Y. Kataoka, Y. Miyazaki, K. Sato, T. Saito, Y. Nakanishi, Y. Kitagawa, T. Kawakami, M. Okumura, K. Yamaguchi, W. Mori
Supramolecular Chemistry

23, 287-296
2011




38 研究論文(学術雑誌)
共著
Theoretical Study of Absorption Spectrum of Dirhodium Tetracarboxylate Complex [Rh2(CH3COO)44 (H2O)2] in queous solution revisited
Y. Kataoka, Y. Kitagawa, T. Saito, Y. Nakanishi, K. Sato, Y. Miyazaki, T. Kawakami, M. Okumura, W. Mori,
Supramolecular Chemistry

23, 329-336
2011




39 研究論文(学術雑誌)
共著
Labile Electronic and Spin States of the CaMn4O5 Cluster in the PSII System Refined to 1.9 Å X-ray Resolution. UB3LYP Computational Results
K. Kanda, S. Yamanaka, T. Saito, Y. Umena, K. Kawakami, J. -R. Shen, N. Kamiya, M. Okumura, H. Nakamura, K. Yamaguchi
Chemical Physics Letters

506, 98-103
2011




40 研究論文(学術雑誌)
共著
Possible Mechanisms for the O-O Bond Formation in Oxygen Evolution Reaction at the CaMn4O5(H2O)4 Cluster of PSII Refined to 1.9 Å X-ray Resolution
S. Yamanaka, H. Isobe, K. Kanda, T. Saito, Y. Umena, K. Kawakami, J.-R. Shen, N. Kamiya, M. Okumura, H. Nakamura, K. Yamaguchi
Chemical Physics Letters

511, 138-145
2011




41 研究論文(学術雑誌)
共著
Electron Conductivity in Modified Models of Artificial Metal-DNA Using Green’s Function-Based Elastic Scattering Theory
Y. Nakanishi, T. Matsui, Y. Kitagawa, Y. Shigeta, T. Saito, Y. Kataoka, T. Kawakami, M. Okumura, K. Yamaguchi
Bulletin of Chemical Society of Japan

84, 366-375
2011




42 研究論文(学術雑誌)
共著
Ab initio study of magnetic interactions of manganese-oxo clusters
K. Kanda, S. Yamanaka, T. Saito, S. Nishihara, Y. Kitagawa, T. Kawakami, S. Yamanaka, M. Okumura, K. Yamaguchi
Polyhedron

30, 3256-3261
2011




43 研究論文(学術雑誌)
共著
Symmetry and Broken Symmetry in Molecular Orbital Description of Unstable Molecules IV. Comparison between Single- and Multi-reference Computational Results for Antiaromtic Molecules
T. Saito, S. Nishihara, S. Yamanaka, Y. Kitagawa, T. Kawakami, S. Yamada, H. Isobe, M. Okumura, K. Yamaguchi
Theoretical Chemistry Accouts

130, 749-763
2011




44 研究論文(学術雑誌)
共著
Theoretical Studies on the Structural and Magnetic Property of Arginase Active Site
T. Saito, Y. Kataoka, Y. Nakanishi, Y. Kitagawa, S. Yamanaka, T. Kawakami, M. Okumura, K. Yamaguchi
Supramol. Chem.

23, 22-28
2011




45 研究論文(学術雑誌)
共著
Theoretical Studies on the Electronic Structure of the Synthetic Complex of Soluble Methanemonooxygenase Intermediate Q
T. Saito, Y. Kataoka, Y. Nakanishi, Y. Kitagawa, S. Yamanaka, T. Kawakami, M. Okumura, K. Yamaguchi
Supramol. Chem.

23, 83-87
2011




46 研究論文(学術雑誌)
共著
Broken-Symmetry Natural Orbital (BSNO)-Mk-MRCC Study on the Exchange Coupling in the Binuclear Copper(II) Compounds
T. Saito, N. Yasuda, S. Nishihara, S. Yamanaka, Y. Kitagawa, T. Kawakami, M. Okumura, K. Yamaguchi
Chemical Physics Letters

505, 11-15
2011




47 研究論文(学術雑誌)
共著
Potential Energy Curve for Ring-Opening Reactions: Comparison between Broken-Symmetry and Multireference Coupled Cluster Methods
T. Saito, N. Yasuda, Y. Kataoka, Y. Nakanishi, Y. Kitagawa, T. Kawakami, S. Yamanaka, M. Okumura, K. Yamaguchi
Journal of Physical Chemistry A

115, 5625-5631
2011




48 研究論文(学術雑誌)
共著
Singlet-Triplet Energy Gap for Trimethylenemethane, Oxyallyl Diradical and Related Species: Single and Multi-reference Computational Results
T. Saito, S. Nishihara, S. Yamanaka, Y. Kitagawa, T. Kawakami, S. Yamada, H. Isobe, M. Okumura, K. Yamaguchi
Theoretical Chemistry Accouts

130, 739-748
2011




49 研究論文(学術雑誌)
共著
Development of Approximately Spin Projected Energy Derivatives for Biradical Systems
Y. Kitagawa, T. Saito, Y. Nakanishi, Y. Kataoka, T. Matsui, T. Kawakami, M. Okumura, K. Yamaguchi
International Journal of Quantum Chemistry

110, 3053-3060
2010




50 研究論文(学術雑誌)
共著
UNO- and ULO-MRCC(Mk), AP-UCC and AP-UBD Approaches to diradical systems
S. Nishihara, S. Yamanaka, T. Saito, Y. Kitagawa, T. Kawakami, M. Okumura, K. Yamaguchi
International Journal of Quantum Chemistry

110, 3015-3026
2010




51 研究論文(学術雑誌)
共著
Theory of Chemical Bonds in Metalloenzymes XV. Local Singlet and Triplet Diradical Mechanisms for Radical Coupling Reactions in the Oxygen Evolution Complex
K. Yamaguchi, M. Shoji, T. Saito, H. Isobe, S. Nishihara, S. Yamada, T. Kawakami, Y. Kitagawa, S. Yamanaka, M. Okumura
International Journal of Quantum Chemistry

110, 3101-3128
2010




52 研究論文(学術雑誌)
共著
Theory of Chemical Bonds in Metalloenzymes XIV. Correspondence between Magnetic Coupling Mode and Radical Coupling Mechanism in Hydroxylations with Methane Monooxygenase and Related Species
T Saito, M. Shoji, H. Isobe, S. Yamanaka, Y. Kitagawa, S. Yamada, T. Kawakami, M. Okumura, K. Yamaguchi
International Journal of Quantum Chemistry

110, 2955-2981
2010




53 研究論文(学術雑誌)
共著
Theoretical Studies of the Effect of Orientation of Ligands and Spin Contamination Error on the Chemical Bonding in the FeO2 Core in OxyMyoglobin
T. Saito, Y. Kataoka, Y. Nakanishi, T. Matsui, Y. Kitagawa, T. Kawakami, S. Yamanaka, M. Okumura, K. Yamaguchi
Journal of Molecular Structure (THEOCHEM)

954, 98-104
2010




54 研究論文(学術雑誌)
共著
MkMRCC, AP-UCC, AP-UBD Calculations of Didehydronated Species: Comparison among Calculated Through-bond Effective Exchange Integrals for Diradicals
T. Saito, S. Nishihara, S. Yamanaka, Y. Kitagawa, T. Kawakami, M. Okumura, K. Yamaguchi
Molecular Physics

108, 2533-2541
2010




55 研究論文(学術雑誌)
共著
MkMRCC, AP-UCC and AP-UBD Approaches to 1,n-didehydro Polynene Diradicals: The Nature of Through-bond Exchange Interactions
S. Nishihara, T. Saito, S. Yamanaka, Y. Kitagawa, T. Kawakami, M. Okumura, K. Yamaguchi
Molecular Physics

108, 2559-2578
2010




56 研究論文(学術雑誌)
共著
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 Approach
Y. Kataoka, Y. Kitagawa, K. Sato, T. Saito, Y. Nakanishi, T. Kawakami, M. Okumura, W. Mori, K. Yamaguchi
Bulletin of Chemical Society of Japan

83, 1481-1488
2010




57 研究論文(学術雑誌)
共著
Multireference Character of 1,3-Dipolar Cycloaddition of Ozone with Ethylene and Acrylonitrile
T. Saito, S. Nishihara, Y. Kataoka, Y. Nakanishi, Y. Kitagawa, T. Kawakami, S. Yamanaka, M. Okumura, K. Yamaguchi
Journal of Physical Chemistry A

114, 12116-12123
2010




58 研究論文(学術雑誌)
共著
Reinvestigation of the Reaction of Ethylene and Singlet Oxygen by Approximate Spin-projection (AP) Method. Comparison with Multi-reference Coupled-cluster (MRCC) Calculations
T. Saito, S. Nishihara, Y. Kataoka, Y. Nakanishi, Y. Kitagawa, T. Kawakami, S. Yamanaka, M. Okumura, K. Yamaguchi
Journal of Physical Chemistry A

114, 7967-7974
2010




59 研究論文(学術雑誌)
共著
Which Hybrid GGA DFT is Suitable for Cu2O2 Systems If the Spin Contamination Error is Removed?
T. Saito, Y. Kataoka, Y. Nakanishi, T. Matsui, Y. Kitagawa, T. Kawakami, M. Okumura, K. Yamaguchi
Chemical Physics

368, 1-6
2010




60 研究論文(学術雑誌)
共著
A Broken-Symmetry Study on the Automerization of Cyclobutadiene. Comparison with UNO- and DNO-MRCC Methods
T. Saito, S. Nishihara, Y. Kitagawa, T. Kawakami, S. Yamanaka, M. Okumura, K. Yamaguchi
Chemical Physics Letters

498, 253-258
2010




61 研究論文(学術雑誌)
共著
Sequence-dependent Proton-transfer Reaction in Stacked GC pair III: The Influence of Proton transfer to Conductivity
Y. Nakanishi, T. Matsui, Y. Kitagawa, Y. Shigeta, T. Saito, Y. Kataoka, T. Kawakami, M. Okumura, K. Yamaguchi
International Journal of Quantum Chemistry

110, 2221-2230
2010




62 研究論文(学術雑誌)
共著
BS DFT and BS HDFT Studies of Cr-Cr Sextuple Bond from the Viewpoint of Electron Correlation Effects
Y. Kitagawa*, Y. Nakanishi, T. Saito, T. Kawakami, M. Okumura, K. Yamaguchi
International Journal of Quantum Chemistry

109, 3315-3324
2009




63 研究論文(学術雑誌)
共著
Theoretical Study of Magnetic Interaction between C60 Anion Radicals
Y. Kitagawa*, Y. Nakanishi, T. Saito, K. Koizumi, M. Shoji, S. Yamada, T. Kawakami, M. Okumura, K. Yamaguchi
Polyhedron

28, 1750-1753
2009




64 研究論文(学術雑誌)
共著
Theoretical Studies on Electronic Structures and Magnetic Interactions of K4[Pt2(pop) 4X] 2H2O (X = Cl, Br) Complexes
Y. Kitagawa*, M. Ito, Y. Nakanishi, T. Saito, S. Yamada, T. Kawakami, M. Okumura, K. Yamaguchi
Polyhedron

28, 1668-1671
2009




65 研究論文(学術雑誌)
共著
Theoretical studies on magnetic interactions between Cu(II) ions in hydroxypyridone nucleobases
Y. Nakanishi*, Y. Kitagawa, Y. Shigeta, T. Saito, T. Matsui, H. Miyachi, T. Kawakami, M. Okumura, K. Yamaguchi
Polyhedron

28, 1714-1717
2009




66 研究論文(学術雑誌)
共著
Estimation of Effective Exchange Integral Value of Polyradical Systems Based on the Band Calculation
Y. Nakanishi*, Y. Kitagawa, T. Saito, Y. Kataoka, T. Matsui, T. Kawakami, M. Okumura, K. Yamaguchi
International Journal of Quantum Chemistry

109, 3632-3640
2009




67 研究論文(学術雑誌)
共著
Symmetry and Broken-Symmetry in Molecular Orbital Descriptions of Unstable Molecules III. The Nature of Chemical Bonds of Spin Frustrated Systems
T. Kawakami*, R. Takeda, S. Nishihara, T. Saito, M. Shoji, S. Yamanaka, Y. Kitagawa, M. Okumura, K. Yamaguchi
Journal of Physical Chemistry A

113, 15281-15297
2009




68 研究論文(学術雑誌)
共著
Extended Hartree-Fock Theory of Chemical Reactions IX. Diradical and Perepoxide Mechanisms for Oxygenations of Ethylene with Molecular Oxygen and Iron-oxo Species are Revisited
K. Yamaguchi*, S. Yamanaka, J. Shimada, H. Isobe, T. Saito, M. Shoji, Y. Kitagawa, M. Okumura
International Journal of Quantum Chemistry

109, 3745-3766
2009




69 研究論文(学術雑誌)
共著
Theory of Chemical Bonds in Metalloenzyme XIII. Singlet and Triplet Diradical Mechanisms of Hydroxylations with Iron-Oxo Species and P450 are Revisited
K. Yamaguchi*, S. Yamanaka, H. Isobe, M. Shoji, T. Saito, Y. Kitagawa, M. Okumura, J. Shimada
International Journal of Quantum Chemistry

109, 3723-3744
2009




70 研究論文(学術雑誌)
共著
Approximately Spin Projected Hessian for Broken Symmetry Method and Stretching Frequencies of F2 and Singlet O2
Y. Kitagawa, T. Saito, Y. Nakanishi, Y. Kataoka, T. Matsui, T. Kawakami, M. Okumura, K. Yamaguchi
International Journal of Quantum Chemistry

109, 3641-3648
2009




71 研究論文(学術雑誌)
共著
Theoetical Investigation of the Interaction between Oxygen Molecules and Small Au Clusters Using Approximately Spin-projected Geometry Optimization (AP-opt) Method
M. Okumura, Y. Kitagawa, H. Yabushita, T. Saito, T. Kawakami
Catalysis Today

143, 282-285
2009




72 研究論文(学術雑誌)
共著
Spin Contamination Error in Optimized Geometry of Singlet Carbene (1A1) by Broken-Symmetry Method
Y. Kitagawa, T. Saito, Y. Nakanishi, Y. Kataoka, T. Matsui, T. Kawakami, M. Okumura, K. Yamaguchi
Journal of Physical Chemistry A

113, 15041-15046
2009




73 研究論文(学術雑誌)
共著
Transition State Optimization Based on Approximate Spin-projection (AP) Method
T. Saito, S. Nishihara, Y. Kataoka, Y. Nakanishi, T. Matsui, Y. Kitagawa, T. Kawakami, M. Okumura, K. Yamaguchi
Chemical Physics Letters

483, 168-171
2009




74 研究論文(学術雑誌)
共著
Theoretical Studies on Magnetic Interactions between Cu(II) Ions in Salen Nucleobases
Y. Nakanishi*, Y. Kitagawa, Y. Shigeta, T. Saito, T. Matsui, H. Miyachi, T. Kawakami, M. Okumura, K. Yamaguchi
Polyhedron

28, 1945-1949
2009




75 研究論文(学術雑誌)
共著
Theoretical studies on chemical bonding between Cu(II) and oxygen molecule in type 3 copper proteins
T. Saito, Y. Kataoka, Y. Nakanishi, T. Matsui, Y. Kitagawa, T. Kawakami, S. Yamanaka, M. Okumura, K. Yamaguchi
International Journal of Quantum Chemistry

109, 3649-3658
2009




76 研究論文(学術雑誌)
共著
Theory of Chemical Bonds in Metalloenzymes XI: Full Geometry Optimization and Vibration Analysis of Porphyrin Iron-oxo Species
M. Shoji*, H. Isobe, T. Saito, Y. Kitagawa, S. Yamanaka, T. Kawakami, M. Okumura, K. Yamaguchi
International Journal of Quantum Chemistry

108, 2960-2965
2008




77 研究論文(学術雑誌)
共著
Theoretical Studies on Effects of Hydrogen Bonds Attaching to Cysteine Ligands on 4Fe-4S Clusters
Y. Kitagawa*, M. Shoji, T. Saito, Y. Nakanishi, K. Koizumi, T. Kawakami, M. Okumura, K. Yamaguchi
International Journal of Quantum Chemistry

108, 2881-2887
2008




78 研究論文(学術雑誌)
共著
Theory of Chemical Bonds in Metalloenzymes. VII. Hybrid-density Functional Theory Studies on the Electronic Structures of P450
M. Shoji*, H. Isobe, T. Saito, H. Yabushita, K. Koizumi, Y. Kitagawa, T. Kawakami, M. Okumura, M. Hagiwara, K. Yamaguchi
International Journal of Quantum Chemistry

108, 631-650
2008




79 研究論文(学術雑誌)
共著
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) Method
T. Saito, Y. Kitagawa*, M. Shoji, Y. Nakanishi, M. Ito, T. Kawakami, M. Okumura, K. Yamaguchi
Chemical Physics Letters

456, 76-79
2008




80 研究論文(学術雑誌)
共著
Assignments of the Mössbauer Spectra of an Inorganic [8Fe-7S] Complex Based on the First-principle Calculations
M. Shoji*, T. Saito, R. Takeda, Y. Kitagawa, T. Kawakami, S. Yamanaka, M. Okumura, K. Yamaguchi
Chemical Physics Letters

446, 228-232
2007




81 研究論文(学術雑誌)
共著
Geometry Optimization Method Based on Approximate Spin Projection and its Application to F2, CH2, CH2OO, and Active Site of Urease
Y. Kitagawa*, T. Saito, M. Ito, Y. Nakanishi, M. Shoji, K. Koizumi, S. Yamanaka, Takashi Kawakami, M. Okumura, K. Yamaguchi
International Journal of Quantum Chemistry

107, 3094-3102
2007




82 研究論文(学術雑誌)
共著
Approximately Spin-projected Geometry Optimization Method and its Application to Di-chromium Systems
Y. Kitagawa*, T. Saito, M. Ito, M. Shoji, K. Koizumi, S. Yamanaka, Takashi Kawakami, M. Okumura, K. Yamaguchi
Chemical Physics Letters

442, 445-450
2007




83 研究論文(国際会議プロシーディングス)
共著
Geometry Optimization without Spin Contamination Error -Approximately Spin Projected Optimization Method
Y. Kitagawa*, T. Saito, Y. Nakanishi, M. Ito, M. Shoji, K. Koizumi, S. Yamanaka, T. Kawakami, M. Okumura, K. Yamaguchi
AIP Conference Proceedings

963, 334-337
2007