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書誌情報	ファイル
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)
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
Conical-intersection dynamics and ground-state chemistry probed by extreme-ultraviolet time-resolved photoelectron spectroscopy von Conta, A.; Tehlar, A.; Schletter, A.; Arasaki, Y.; Takatsuka, K.; Wörner, H. J. (2018-08-08) Nature Communications, 9
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
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
Palladium-catalyzed regioselective and stereo-invertive ring-opening borylation of 2-arylaziridines with bis(pinacolato)diboron: Experimental and computational studies Takeda, Youhei; Kuroda, Akinobu; Sameera, W. M C; Morokuma, Keiji; Minakata, Satoshi (2016-06-09) Chemical Science, 7: 6141-6152
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
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)
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