| Accurate Standard Hydrogen Electrode Potential and Applications to the Redox Potentials of Vitamin C and NAD/NADH T Matsui, Y Kitagawa, M Okumura, Y Shigeta The Journal of Physical Chemistry A 119 (2), 369–376, 2015 | 127 | 2015 |
| 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 | 86 | 2009 |
| 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 | 86 | 2009 |
| An accurate density functional theory based estimation of p K a values of polar residues combined with experimental data: from amino acids to minimal proteins T Matsui, T Baba, K Kamiya, Y Shigeta Physical Chemistry Chemical Physics 14 (12), 4181-4187, 2012 | 82 | 2012 |
| Consistent scheme for computing standard hydrogen electrode and redox potentials T Matsui, Y Kitagawa, M Okumura, Y Shigeta, S Sakaki Journal of Computational Chemistry 34 (1), 21-26, 2013 | 45 | 2013 |
| A density functional theory based protocol to compute the redox potential of transition metal complex with the correction of pseudo-counterion: General theory and applications T Matsui, Y Kitagawa, Y Shigeta, M Okumura Journal of Chemical Theory and Computation 9 (7), 2974-2980, 2013 | 43 | 2013 |
| A density functional study on the pKa of small polyprotic molecules T Baba, T Matsui, K Kamiya, M Nakano, Y Shigeta International Journal of Quantum Chemistry 114 (17), 1128-1134, 2014 | 42 | 2014 |
| Effects of mercury (II) on structural properties, electronic structure and UV absorption spectra of a duplex containing thymine–mercury (II)–thymine nucleobase pairs H Miyachi, T Matsui, Y Shigeta, K Hirao Physical Chemistry Chemical Physics 12 (4), 909-917, 2010 | 42 | 2010 |
| Multiple proton-transfer reactions in DNA base pairs by coordination of Pt complex T Matsui, Y Shigeta, K Hirao The Journal of Physical Chemistry B 111 (5), 1176-1181, 2007 | 41 | 2007 |
| A Simple scheme for estimating the pKa values of 5-substituted uracils T Matsui, A Oshiyama, Y Shigeta Chemical Physics Letters 502 (4-6), 248-252, 2011 | 39 | 2011 |
| Influence of Pt complex binding on the guanine–cytosine pair: A theoretical study T Matsui, Y Shigeta, K Hirao Chemical physics letters 423 (4-6), 331-334, 2006 | 34 | 2006 |
| How Can We Understand Au8 Cores and Entangled Ligands of Selenolate- and Thiolate-Protected Gold Nanoclusters Au24(ER)20 and Au20(ER)16 (E = Se, S … N Takagi, K Ishimura, M Matsui, R Fukuda, T Matsui, T Nakajima, M Ehara, ... Journal of the American Chemical Society 137 (26), 8593-8602, 2015 | 31 | 2015 |
| Assessment of Methodology and Chemical Group Dependences in the Calculation of the pKa for Several Chemical Groups T Matsui, Y Shigeta, K Morihashi Journal of Chemical Theory and Computation 13 (10), 4791-4803, 2017 | 30 | 2017 |
| 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 |
| Sequence-dependent proton-transfer reaction in stacked GC pair II: The origin of stabilities of proton-transfer products T Matsui, T Sato, Y Shigeta, K Hirao Chemical Physics Letters 478 (4-6), 238-242, 2009 | 23 | 2009 |
| Theoretical studies of electronic structures, magnetic properties and electron conductivities of one-dimensional Ni n (n= 3, 5, 7) complexes Y Kitagawa, T Matsui, Y Nakanishi, Y Shigeta, T Kawakami, M Okumura, ... Dalton Transactions 42 (45), 16200-16208, 2013 | 22 | 2013 |
| Analyses of thiophene-based donor–acceptor semiconducting polymers toward designing optical and conductive properties: A theoretical perspective T Matsui, Y Imamura, I Osaka, K Takimiya, T Nakajima The Journal of Physical Chemistry C 120 (15), 8305-8314, 2016 | 21 | 2016 |
| DFT and TD-DFT studies of electronic structures and one-electron excitation states of a cyanide-bridged molecular square complex Y Kitagawa, M Asaoka, K Miyagi, T Matsui, M Nihei, H Oshio, M Okumura, ... Inorganic Chemistry Frontiers 2 (8), 771-779, 2015 | 19 | 2015 |
| Theoretical study on reaction mechanisms of nitrite reduction by copper nitrite complexes: toward understanding and controlling possible mechanisms of copper nitrite reductase S Maekawa, T Matsui, K Hirao, Y Shigeta The Journal of Physical Chemistry B 119 (17), 5392-5403, 2015 | 18 | 2015 |
| Theoretical study on reaction scheme of silver (I) containing 5-substituted uracils bridge formation T Matsui, H Miyachi, T Baba, Y Shigeta The Journal of Physical Chemistry A 115 (30), 8504-8510, 2011 | 18 | 2011 |
