| 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 | 334 | 2006 |
| The time-dependent process of oxidation of the surface ofBi2Te3 studied by x-ray photoelectron spectroscopy H Bando, K Koizumi, Y Oikawa, K Daikohara, VA Kulbachinskii, H Ozaki Journal of Physics: Condensed Matter 12 (26), 5607, 2000 | 212 | 2000 |
| 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 | 143 | 2007 |
| 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 |
| Hydrogen storage mechanism and diffusion in metal–organic frameworks K Koizumi, K Nobusada, M Boero Physical Chemistry Chemical Physics 21 (15), 7756-7764, 2019 | 58 | 2019 |
| 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 |
| 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 |
| 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 | 49 | 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 |
| 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 | 42 | 2007 |
| 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, K Koizumi, ... International Journal of Quantum Chemistry 110 (15), 3101-3128, 2010 | 40 | 2010 |
| A theoretical study of zero-field splitting of organic biradicals M Shoji, K Koizumi, T Hamamoto, T Taniguchi, R Takeda, Y Kitagawa, ... Polyhedron 24 (16-17), 2708-2715, 2005 | 40 | 2005 |
| High turnover frequency CO–NO reactions over Rh overlayer catalysts: a comparative study using Rh nanoparticles H Yoshida, K Koizumi, M Boero, M Ehara, S Misumi, A Matsumoto, ... The Journal of Physical Chemistry C 123 (10), 6080-6089, 2019 | 35 | 2019 |
| Atom-scale reaction pathways and free-energy landscapes in oxygen plasma etching of graphene K Koizumi, M Boero, Y Shigeta, A Oshiyama The Journal of Physical Chemistry Letters 4 (10), 1592-1596, 2013 | 35 | 2013 |
| Theory of chemical bonds in metalloenzymes V: Hybrid‐DFT studies of the inorganic [8Fe–7S] core M Shoji, K Koizumi, Y Kitagawa, S Yamanaka, M Okumura, K Yamaguchi, ... International journal of quantum chemistry 106 (15), 3288-3302, 2006 | 33 | 2006 |
| 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, ... International Journal of Quantum Chemistry 107 (15), 3094-3102, 2007 | 29 | 2007 |
| Theory of chemical bonds in metalloenzymes II: Hybrid‐DFT studies in iron–sulfur clusters M Shoji, K Koizumi, Y Kitagawa, S Yamanaka, T Kawakami, M Okumura, ... International journal of quantum chemistry 105 (6), 628-644, 2005 | 29 | 2005 |
| 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, ... International Journal of Quantum Chemistry 108 (4), 631-650, 2008 | 26 | 2008 |
| 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, ... International Journal of Quantum Chemistry 108 (15), 2881-2887, 2008 | 24 | 2008 |
| How seaweeds release the excess energy from sunlight to surrounding sea water K Koizumi, M Hatakeyama, M Boero, K Nobusada, H Hori, T Misonou, ... Physical Chemistry Chemical Physics 19 (24), 15745-15753, 2017 | 21 | 2017 |
Mitsuo ShojiCenter for Computational Sciences, University of TsukubaE-mail confirmado em ccs.tsukuba.ac.jp