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Mitsuo Shoji
Mitsuo Shoji
Center for Computational Sciences, University of Tsukuba
Verified email at ccs.tsukuba.ac.jp - Homepage
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Cited by
Year
A general algorithm for calculation of Heisenberg exchange integrals J in multispin systems
M Shoji, K Koizumi, Y Kitagawa, T Kawakami, S Yamanaka, M Okumura, ...
Chemical physics letters 432 (1-3), 343-347, 2006
3262006
Theoretical illumination of water-inserted structures of the CaMn 4 O 5 cluster in the S 2 and S 3 states of oxygen-evolving complex of photosystem II: full geometry …
H Isobe, M Shoji, S Yamanaka, Y Umena, K Kawakami, N Kamiya, ...
Dalton transactions 41 (44), 13727-13740, 2012
1992012
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, T Kawakami, ...
Chemical physics letters 442 (4-6), 445-450, 2007
1392007
Chemical Equilibrium Models for the S3 State of the Oxygen-Evolving Complex of Photosystem II
H Isobe, M Shoji, JR Shen, K Yamaguchi
Inorganic Chemistry 55 (2), 502-511, 2016
982016
QM/MM study of the S2 to S3 transition reaction in the oxygen-evolving complex of photosystem II
M Shoji, H Isobe, K Yamaguchi
Chemical Physics Letters 636, 172-179, 2015
972015
Possible mechanisms of water splitting reaction based on proton and electron release pathways revealed for CaMn4O5 cluster of PSII refined to 1.9 Ĺ X‐ray …
T Saito, S Yamanaka, K Kanda, H Isobe, Y Takano, Y Shigeta, Y Umena, ...
International journal of quantum chemistry 112 (1), 253-276, 2012
752012
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 …
K Yamaguchi, H Isobe, S Yamanaka, T Saito, K Kanda, M Shoji, Y Umena, ...
International Journal of Quantum Chemistry 113 (4), 525-541, 2013
662013
Electronic and spin structures of manganese clusters in the photosynthesis II system
H Isobe, M Shoji, K Koizumi, Y Kitagawa, S Yamanaka, S Kuramitsu, ...
Polyhedron 24 (16-17), 2767-2777, 2005
612005
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 …
K Yamaguchi, S Yamanaka, H Isobe, T Saito, K Kanda, Y Umena, ...
International Journal of Quantum Chemistry 113 (4), 453-473, 2013
602013
Strong Coupling between the Hydrogen Bonding Environment and Redox Chemistry during the S2 to S3 Transition in the Oxygen-Evolving Complex of …
H Isobe, M Shoji, JR Shen, K Yamaguchi
The Journal of Physical Chemistry B 119 (43), 13922-13933, 2015
572015
Clinical use of blood substitute
K Honda
N Engl J Med 303, 391-392, 1980
571980
Generalized approximate spin projection calculations of effective exchange integrals of the CaMn 4 O 5 cluster in the S 1 and S 3 states of the oxygen evolving complex of …
H Isobe, M Shoji, S Yamanaka, H Mino, Y Umena, K Kawakami, N Kamiya, ...
Physical Chemistry Chemical Physics 16 (24), 11911-11923, 2014
562014
Theory of chemical bonds in metalloenzymes VI: Manganese–oxo bonds in the photosynthesis II system
K Yamaguchi, S Yamanaka, H Isobe, M Shoji, K Koizumi, Y Kitagawa, ...
Polyhedron 26 (9-11), 2216-2224, 2007
542007
Theory of chemical bonds in metalloenzymes I: Analytical and hybrid‐DFT studies on oxo and hydroxo diiron cores
M Shoji, Y Nishiyama, Y Maruno, K Koizumi, Y Kitagawa, S Yamanaka, ...
International journal of quantum chemistry 100 (6), 887-906, 2004
502004
Theoretical insight in to hydrogen-bonding networks and proton wire for the CaMn 4 O 5 cluster of photosystem II. Elongation of Mn–Mn distances with hydrogen bonds
M Shoji, H Isobe, S Yamanaka, Y Umena, K Kawakami, N Kamiya, ...
Catalysis Science & Technology 3 (7), 1831-1848, 2013
492013
Spin, Valence, and Structural Isomerism in the S3 State of the Oxygen-Evolving Complex of Photosystem II as a Manifestation of Multimetallic Cooperativity
H Isobe, M Shoji, T Suzuki, JR Shen, K Yamaguchi
Journal of chemical theory and computation 15 (4), 2375-2391, 2019
472019
The electronic structure and magnetic property of metal‐oxo, porphyrin manganese‐oxo, and μ‐oxo‐bridged manganese porphyrin dimer
K Koizumi, M Shoji, Y Nishiyama, Y Maruno, Y Kitagawa, K Soda, ...
International journal of quantum chemistry 100 (6), 943-956, 2004
472004
Theory of chemical bonds in metalloenzymes III: Full geometry optimization and vibration analysis of ferredoxin‐type [2Fe–2S] cluster
M Shoji, K Koizumi, T Taniguchi, Y Kitagawa, S Yamanaka, M Okumura, ...
International Journal of Quantum Chemistry 107 (1), 116-133, 2007
412007
Theory of chemical bonds in metalloenzymes IV: Hybrid‐DFT study of Rieske‐type [2Fe 2S] clusters
M Shoji, K Koizumi, Y Kitagawa, S Yamanaka, M Okumura, K Yamaguchi
International Journal of Quantum Chemistry 107 (3), 609-627, 2007
412007
Theoretical consideration of intensity of an x‐ray microbeam formed by a hollow glass pipe
K Furuta, Y Nakayama, M Shoji, R Kaigawa, K Hanamoto, H Nakano, ...
Review of scientific instruments 64 (1), 135-142, 1993
411993
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