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生体関連分子の量子化学計算を行っています。
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●日本化学会 ●分子科学会
●"A B3LYP study on electronic structures of [(X)mMn(μ-oxo)2Mn(Y)n]q+ (X, Y = H2O, OH and O) as a Mn cluster model of OEC", M. Katsuda, M. Mitani, and Y. Yoshioka, J. Biophys. Chem., 3, 111–126 (2012)
●"Numerical integration of atomic electron density with double exponential formula for density functional calculation", M. Mitani and Y. Yoshioka, Theor. Chem. Acc., 131, 1169, 15 pages (2012)
●"An application of double exponential formula to radial quadrature grid in density functional calculation", M. Mitani, Theor. Chem. Acc., 130, 645–669 (2011)
●"B3LYP study on reduction mechanisms from O2 to H2O at the catalytic sites of fully reduced and mixed-valence bovine cytochrome c oxidases", Y. Yoshioka and M. Mitani, Bioinorg. Chem. Appl., 2010, 182804, 18 pages (2010)
●"Theoretical study of electronic structures of [(H2O)3(O-)Mn(μ-oxo)2Mn(OH2)4]q+ (q = 2 or 3) with Mn–O bond", M. Katsuda, E. Hishikawa, M. Mitani, and Y. Yoshioka, Phys. Chem. Chem. Phys., 12, 2730–2739 (2010)
●"A B3LYP study on counterpoise-corrected geometry optimizations for hydrated complexes of [K(H2O)n]+ and [Na(H2O)n]+", M. Mitani and Y. Yoshioka, J. Mol. Struct. (THEOCHEM), 915, 160–169 (2009)
●"Mechanism on two-electron oxidation of ubiquinol at the Qp site in cytochrome bc1 complex: B3LYP study with broken symmetry", M. Shimizu, N. Katsuda, T. Katsurada, M. Mitani, and Y. Yoshioka, J. Phys. Chem. B, 112, 15116–15126 (2008)
●"A B3LYP study on the mechanism of second H2O formation in a fully reduced cytochrome c oxidase", M. Mitani, M. Inoue, and Y. Yoshioka, Chem. Phys. Lett., 440, 296–301 (2007)
●第5章「高分子および磁性高分子」、三谷昌輝、吉岡泰規、物性量子化学入門(山口兆、吉岡泰規、中野雅由、長尾秀実、奥村光隆 編)、講談社 83–102 (2004)