書誌情報	ファイル
CASPT2 study of inverse sandwich-type dinuclear 3d transition metal complexes of ethylene and dinitrogen molecules: similarities and differences in geometry, electronic structure, and spin multiplicity.   Nakagaki, Masayuki; Sakaki, Shigeyoshi (2015-05-19)   Physical chemistry chemical physics, 17(25): 16294-16305
From roaming atoms to hopping surfaces: mapping out global reaction routes in photochemistry.   Maeda, Satoshi; Taketsugu, Tetsuya; Ohno, Koichi; Morokuma, Keiji (2015-02-23)   Journal of the American Chemical Society, 137(10): 3433-3445
Vertical excitation energies of linear cyanine dyes by spin-flip time-dependent density functional theory   Minezawa, Noriyuki (2015-02)   Chemical Physics Letters, 622: 115-119
The multiple bonding in heavier group 14 element alkene analogues is stabilized mainly by dispersion force effects   Guo, Jing-Dong; Liptrot, David J.; Nagase, Shigeru; Power, Philip P. (2015)   Chemical Science, 6(11): 6235-6244
Optimizing minimum free-energy crossing points in solution: Linear-response free energy/spin-flip density functional theory approach.   Minezawa, Noriyuki (2014-10-28)   The Journal of chemical physics, 141(16)
State-specific solvation effect on the intramolecular charge transfer reaction in solution: A linear-response free energy TDDFT method   Minezawa, Noriyuki (2014-07-21)   Chemical Physics Letters, 608: 140-144
The origin of enantioselectivity for intramolecular Friedel–Crafts reaction catalyzed by supramolecular Cu/DNA catalyst complex   Petrova, Galina P.; Ke, Zhuofeng; Park, Soyoung; Sugiyama, Hiroshi; Morokuma, Keiji (2014-04-29)   Chemical Physics Letters, 600: 87-95
Catalytic transfer hydrogenation by a trivalent phosphorus compound: phosphorus-ligand cooperation pathway or P(III) /P(V) redox pathway?   Zeng, Guixiang; Maeda, Satoshi; Taketsugu, Tetsuya; Sakaki, Shigeyoshi (2014-04-25)   Angewandte Chemie, 53(18): 4633-4637
Interest in new heterodinuclear transition-metal/main-group-metal complexes: DFT study of electronic structure and mechanism of fluoride sensing function.   Guan, Wei; Yamabe, Shinichi; Sakaki, Shigeyoshi (2013-06-28)   Dalton transactions, 42(24): 8717-8728
Excited-state free energy surfaces in solution: Time-dependent density functional theory∕reference interaction site model self-consistent field method.   Minezawa, Noriyuki (2013-06)   The Journal of chemical physics, 138(24)
An aniline dication-like transition state in the Bamberger rearrangement.   Yamabe, Shinichi; Zeng, Guixiang; Guan, Wei; Sakaki, Shigeyoshi (2013-06)   Beilstein journal of organic chemistry, 9: 1073-1082
A new intermediate in the Prins reaction.   Yamabe, Shinichi; Fukuda, Takeshi; Yamazaki, Shoko (2013-03-05)   Beilstein journal of organic chemistry, 9: 476-485
Presence or absence of a novel charge-transfer complex in the base-catalyzed hydrolysis of N-ethylbenzamide or ethyl benzoate.   Yamabe, Shinichi; Guan, Wei; Sakaki, Shigeyoshi (2013-01)   Beilstein journal of organic chemistry, 9: 185-196
An MD simulation of the decoy action of Epstein–Barr virus LMP1 protein mimicking the CD40 interaction with TRAF3   Chung, Wilfredo Credo; Ishida, Toshimasa (2011-10)   Theoretical Chemistry Accounts, 130(2-3): 401-410
Binding energy of gas molecule with two pyrazine molecules as organic linker in metal–organic framework: its theoretical evaluation and understanding of determining factors   Deshmukh, Milind M.; Sakaki, Shigeyoshi (2011-10)   Theoretical Chemistry Accounts, 130(2-3): 475-482
Theoretical study on high-spin to low-spin transition of {Fe(pyrazine)[Pt(CN)4]}: Guest-induced entropy decrease   Ando, Hideo; Nakao, Yoshihide; Sato, Hirofumi; Ohba, Masaaki; Kitagawa, Susumu; Sakaki, Shigeyoshi (2011-08)   Chemical Physics Letters, 511(4-6): 399-404
Ab initio charge transfer multiplet calculations on the L_{2,3} XANES and ELNES of 3d transition metal oxides   Ikeno, Hidekazu; Mizoguchi, Teruyasu; Tanaka, Isao (2011-04)   Physical Review B, 83(15)
Communications: A systematic method for locating transition structures of A+B-->X type reactions.   Maeda, Satoshi; Morokuma, Keiji (2010-06-28)   The Journal of chemical physics, 132(24)
Rheological study of transient networks with junctions of limited multiplicity   Indei, Tsutomu (2007-10-14)   The Journal of Chemical Physics, 127(14)
Rheological study of transient networks with junctions of limited multiplicity. II. Sol/gel transition and rheology   Indei, Tsutomu (2007-10-14)   The Journal of Chemical Physics, 127(14)