| Benchmarking the conductor-like polarizable continuum model (CPCM) for aqueous solvation free energies of neutral and ionic organic molecules Y Takano, KN Houk Journal of Chemical Theory and Computation 1 (1), 70-77, 2005 | 1174 | 2005 |
| Ab initio computations of effective exchange integrals for H–H, H–He–H and Mn2O2 complex: comparison of broken-symmetry approaches T Soda, Y Kitagawa, T Onishi, Y Takano, Y Shigeta, H Nagao, Y Yoshioka, ... Chemical Physics Letters 319 (3-4), 223-230, 2000 | 821 | 2000 |
| Experimental and theoretical studies on the selectivity of GGG triplets toward one-electron oxidation in B-form DNA Y Yoshioka, Y Kitagawa, Y Takano, K Yamaguchi, T Nakamura, I Saito Journal of the American Chemical Society 121 (38), 8712-8719, 1999 | 204 | 1999 |
| Hybrid density functional theory studies on the magnetic interactions and the weak covalent bonding for the phenalenyl radical dimeric pair Y Takano, T Taniguchi, H Isobe, T Kubo, Y Morita, K Yamamoto, ... Journal of the American Chemical Society 124 (37), 11122-11130, 2002 | 133 | 2002 |
| Mechanistic insights in charge-transfer-induced luminescence of 1, 2-dioxetanones with a substituent of low oxidation potential H Isobe, Y Takano, M Okumura, S Kuramitsu, K Yamaguchi Journal of the American Chemical Society 127 (24), 8667-8679, 2005 | 127 | 2005 |
| Density functional study of intramolecular ferromagnetic interaction through m-phenylene coupling unit (I): UBLYP, UB3LYP, and UHF calculations M Mitani, H Mori, Y Takano, D Yamaki, Y Yoshioka, K Yamaguchi The Journal of Chemical Physics 113 (10), 4035-4051, 2000 | 121 | 2000 |
| Analytical and ab initio studies of effective exchange interactions, polyradical character, unpaired electron density, and information entropy in radical clusters (R)N: Allyl radical cluster … K Yamaguchi, T Kawakami, Y Takano, Y Kitagawa, Y Yamashita, H Fujita International journal of quantum chemistry 90 (1), 370-385, 2002 | 118 | 2002 |
| Mg2+-dependent interactions of ATP with the cystathionine-β-synthase (CBS) domains of a magnesium transporter Y Hirata, Y Funato, Y Takano, H Miki Journal of Biological Chemistry 289 (21), 14731-14739, 2014 | 101 | 2014 |
| Capturing an initial intermediate during the P450nor enzymatic reaction using time-resolved XFEL crystallography and caged-substrate T Tosha, T Nomura, T Nishida, N Saeki, K Okubayashi, R Yamagiwa, ... Nature communications 8 (1), 1585, 2017 | 97 | 2017 |
| Symmetry and broken symmetries in molecular orbital descriptions of unstable molecules II. Alignment, flustration and tunneling of spins in mesoscopic molecular magnets K Yamaguchi, S Yamanaka, M Nishino, Y Takano, Y Kitagawa, H Nagao, ... Theoretical Chemistry Accounts 102, 328-345, 1999 | 79 | 1999 |
| Theoretical Studies of Magnetic Interactions in Mn (II)(hfac) 2 {di (4-pyridyl) phenylcarbene} and Cu (II)(hfac) 2 {di (4-pyridyl) phenylcarbene} Y Takano, Y Kitagawa, T Onishi, Y Yoshioka, K Yamaguchi, N Koga, ... Journal of the American Chemical Society 124 (3), 450-461, 2002 | 77 | 2002 |
| Possible mechanisms of water splitting reaction based on proton and electron release pathways revealed for CaMn4O5 cluster of PSII refined to 1.9 Ć 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 | 73 | 2012 |
| Extended Hartree—Fock (EHF) theory of chemical reactions VI: hybrid DFT and post-Hartree—Fock approaches for concerted and non-concerted transition structures of the Diels … H Isobe, Y Takano, Y Kitagawa, T Kawakami, S Yamanaka, K Yamaguchi, ... Molecular Physics 100 (6), 717-727, 2002 | 70 | 2002 |
| Simple, yet powerful methodologies for conformational sampling of proteins R Harada, Y Takano, T Baba, Y Shigeta Physical chemistry chemical physics 17 (9), 6155-6173, 2015 | 67 | 2015 |
| Theoretical study of the magnetic interaction for M–O–M type metal oxides. Comparison of broken-symmetry approaches T Onishi, Y Takano, Y Kitagawa, T Kawakami, Y Yoshioka, K Yamaguchi Polyhedron 20 (11-14), 1177-1184, 2001 | 63 | 2001 |
| Density-functional study of intramolecular ferromagnetic interaction through m-phenylene coupling unit (II): Examination of functional dependence M Mitani, D Yamaki, Y Takano, Y Kitagawa, Y Yoshioka, K Yamaguchi The Journal of Chemical Physics 113 (23), 10486-10504, 2000 | 63 | 2000 |
| Theory for trivial trajectory parallelization of multicanonical molecular dynamics and application to a polypeptide in water J Ikebe, K Umezawa, N Kamiya, T Sugihara, Y Yonezawa, Y Takano, ... Journal of computational chemistry 32 (7), 1286-1297, 2011 | 62 | 2011 |
| Molecular dynamics simulations accelerated by GPU for biological macromolecules with a non-Ewald scheme for electrostatic interactions T Mashimo, Y Fukunishi, N Kamiya, Y Takano, I Fukuda, H Nakamura Journal of chemical theory and computation 9 (12), 5599-5609, 2013 | 61 | 2013 |
| Density functional study of intramolecular ferromagnetic interaction through m-phenylene coupling unit. III. Possibility of high-spin polymer M Mitani, Y Takano, Y Yoshioka, K Yamaguchi The Journal of chemical physics 111 (3), 1309-1324, 1999 | 56 | 1999 |
| Theoretical Studies of Decomposition Reactions of Dioxetane, Dioxetanone, and Related Species. CT Induced Luminescence Mechanism Revisited. Y Takano, T Tsunesada, H Isobe, Y Yoshioka, K Yamaguchi, I Saito Bulletin of the Chemical Society of Japan 72 (2), 213-225, 1999 | 54 | 1999 |
Nakamura Haruki大阪大学蛋白質研究所Verified email at protein.osaka-u.ac.jp
