| 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 | 337 | 2006 |
| 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 | 200 | 2012 |
| 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 | 141 | 2007 |
| 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 | 101 | 2016 |
| 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 | 99 | 2015 |
| 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 | 76 | 2012 |
| 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 | 70 | 2013 |
| 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 | 65 | 2013 |
| 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 | 62 | 2005 |
| 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 | 58 | 2015 |
| Clinical use of blood substitute K Honda N Engl J Med 303, 391-392, 1980 | 58 | 1980 |
| 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 | 56 | 2014 |
| 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 | 54 | 2007 |
| 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 | 53 | 2019 |
| 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 | 50 | 2004 |
| 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 | 49 | 2013 |
| 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 | 48 | 2004 |
| 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 | 42 | 2007 |
| 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 | 42 | 1993 |
| 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 | 41 | 2007 |
Mitsutaka OkumuraOsaka UniversityVerified email at chem.sci.osaka-u.ac.jp
