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書誌情報	ファイル
Exploration of Quenching Pathways of Multiluminescent Acenes Using the GRRM Method with the SF-TDDFT Method. Suzuki, Satoshi; Maeda, Satoshi; Morokuma, Keiji (2015-11-25) The journal of physical chemistry. A, 119(47): 11479-11487
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
Time-dependent density-functional tight-binding method with the third-order expansion of electron density. Nishimoto, Yoshio (2015-09-04) The Journal of chemical physics, 143(9)
The Mechanism of Iron(II)-Catalyzed Asymmetric Mukaiyama Aldol Reaction in Aqueous Media: Density Functional Theory and Artificial Force-Induced Reaction Study. Sameera, W M C; Hatanaka, Miho; Kitanosono, Taku; Kobayashi, Shū; Morokuma, Keiji (2015-09-02) Journal of the American Chemical Society, 137(34): 11085-11094
Third-order density-functional tight-binding combined with the fragment molecular orbital method Nishimoto, Yoshio; Fedorov, Dmitri G.; Irle, Stephan (2015-09) Chemical Physics Letters, 636: 90-96
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
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
Crystalline Ni3C as both carbon source and catalyst for graphene nucleation: A QM/MD study Jiao, Menggai; Li, Kai; Guan, Wei; Wang, Ying; Wu, Zhijian; Page, Alister; Morokuma, Keiji (2015-07-14) Scientific Reports, 5
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
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