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| 書誌情報 | ファイル |
|---|---|
| Electronic and nuclear fluxes induced by quantum interference in the adiabatic and nonadiabatic dynamics in the Born-Huang representation Matsuzaki, Rei; Takatsuka, Kazuo (2019-01-07) The Journal of Chemical Physics, 150(1) |  |
| 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) | |
| 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 | |
| A new intermediate in the Prins reaction. Yamabe, Shinichi; Fukuda, Takeshi; Yamazaki, Shoko (2013-03-05) Beilstein journal of organic chemistry, 9: 476-485 | |
| 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 | |
| Model building of metal oxide surfaces and vibronic coupling density as a reactivity index: Regioselectivity of CO₂ adsorption on Ag-loaded Ga₂O₃ Kojima, Yasuro; Ota, Wataru; Teramura, Kentaro; Hosokawa, Saburo; Tanaka, Tsunehiro; Sato, Tohru (2019-01) Chemical Physics Letters, 715: 239-243 | |
| 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) | |
| Periodicity of molecular clusters based on symmetry-adapted orbital model Tsukamoto, Takamasa; Haruta, Naoki; Kambe, Tetsuya; Kuzume, Akiyoshi; Yamamoto, Kimihisa (2019-08-19) Nature Communications, 10: 3727 | |
| Exploring the full catalytic cycle of rhodium(i)–BINAP-catalysed isomerisation of allylic amines: a graph theory approach for path optimisation Yoshimura, Takayoshi; Maeda, Satoshi; Taketsugu, Tetsuya; Sawamura, Masaya; Morokuma, Keiji; Mori, Seiji (2017-06-01) Chemical Science, 8(6): 4475-4488 | |
| Time-Dependent Long-Range-Corrected Density-Functional Tight-Binding Method Combined with the Polarizable Continuum Model Nishimoto, Yoshio (2019-07-05) Journal of Physical Chemistry A, 123(26): 5649-5659 | |