| 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 |
| 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, JR Shen, ... Chemical Physics Letters 511 (1-3), 138-145, 2011 | 111 | 2011 |
| Transition state optimization based on approximate spin-projection (AP) method T Saito, S Nishihara, Y Kataoka, Y Nakanishi, T Matsui, Y Kitagawa, ... Chemical Physics Letters 483 (1-3), 168-171, 2009 | 93 | 2009 |
| 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, ... The Journal of Physical Chemistry A 113 (52), 15041-15046, 2009 | 88 | 2009 |
| 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 … 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 |
| Labile electronic and spin states of the CaMn4O5 cluster in the PSII system refined to the 1.9 Å X-ray resolution. UB3LYP computational results K Kanda, S Yamanaka, T Saito, Y Umena, K Kawakami, JR Shen, ... Chemical Physics Letters 506 (1-3), 98-103, 2011 | 70 | 2011 |
| 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 | 65 | 2013 |
| Reinvestigation of the reaction of ethylene and singlet oxygen by the approximate spin projection method. Comparison with multireference coupled-cluster calculations T Saito, S Nishihara, Y Kataoka, Y Nakanishi, Y Kitagawa, T Kawakami, ... The Journal of Physical Chemistry A 114 (30), 7967-7974, 2010 | 62 | 2010 |
| 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 | 60 | 2013 |
| Analytical gradients for density functional calculations with approximate spin projection T Saito, W Thiel The Journal of Physical Chemistry A 116 (44), 10864-10869, 2012 | 51 | 2012 |
| Symmetry and broken symmetry in molecular orbital description of unstable molecules IV: comparison between single-and multi-reference computational results for antiaromtic … T Saito, S Nishihara, S Yamanaka, Y Kitagawa, T Kawakami, S Yamada, ... Theoretical Chemistry Accounts 130, 749-763, 2011 | 51 | 2011 |
| Structure and reactivity of the mixed‐valence CaMn4O5(H2O)4 and CaMn4O4(OH)(H2O)4 clusters at oxygen evolution complex of photosystem II. Hybrid … S Yamanaka, T Saito, K Kanda, H Isobe, Y Umena, K Kawakami, JR Shen, ... International Journal of Quantum Chemistry 112 (1), 321-343, 2012 | 46 | 2012 |
| 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 |
| Electronic and spin structures of the CaMn4O5 (H2O) 4 cluster in OEC of PSII refined to 1.9 Å X-ray resolution S Yamanaka, K Kanda, T Saito, Y Umena, K Kawakami, JR Shen, ... Advances in quantum chemistry 64, 121-187, 2012 | 39 | 2012 |
| Modification of MOF catalysts by manipulation of counter-ions: Experimental and theoretical studies of photochemical hydrogen production from water over microporous diruthenium … Y Kataoka, Y Miyazaki, K Sato, T Saito, Y Nakanishi, Y Kiatagwa, ... Supramolecular Chemistry 23 (3-4), 287-296, 2011 | 37 | 2011 |
| 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, ... The Journal of Physical Chemistry A 114 (45), 12116-12123, 2010 | 36 | 2010 |
| 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 |
| 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, ... Chemical Physics 368 (1-2), 1-6, 2010 | 28 | 2010 |
| 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 | 27 | 2012 |
| Singlet–triplet energy gap for trimethylenemethane, oxyallyl diradical, and related species: single-and multireference computational results T Saito, S Nishihara, S Yamanaka, Y Kitagawa, T Kawakami, S Yamada, ... Theoretical Chemistry Accounts 130, 739-748, 2011 | 27 | 2011 |
Mitsutaka OkumuraOsaka UniversityVerified email at chem.sci.osaka-u.ac.jp