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書誌情報	ファイル
Peralkylated tetrasilanes: Conformational dependence of the photoelectron spectrum Fogarty, HA; Tsuji, H; David, DE; Ottosson, CH; Ehara, M; Nakatsuji, H; Tamao, K; Michl, J (2002) JOURNAL OF PHYSICAL CHEMISTRY A, 106(10): 2369-2373
Iterative CI general singles and doubles (ICIGSD) method for calculating the exact wave functions of the ground and excited dstates of molecules Nakatsuji, H; Ehara, M (2005) JOURNAL OF CHEMICAL PHYSICS, 122(19)
Quasi-relativistic study of Hg-199 nuclear magnetic shielding constants of dimethylmercury, disilylmercury and digermylmercury Wan, J; Fukuda, R; Hada, M; Nakatsuji, H (2001) JOURNAL OF PHYSICAL CHEMISTRY A, 105(1): 128-133
Structure of the exact wave function. V. Iterative configuration interaction method for molecular systems within finite basis Nakatsuji, H; Ehara, M (2002) JOURNAL OF CHEMICAL PHYSICS, 117(1): 9-12
Experimental study and ab initio molecular orbital calculation on the photolysis of n-butyrophenone included within the alkali metal cation-exchanged ZSM-5 zeolite Yamashita, H; Takada, S; Hada, M; Nakatsuji, H; Anpo, M (2003) JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, 160(1-2): 37-42
Dirac-Fock calculations of the magnetic shielding constants of protons and heavy nuclei in XH2 & = O, S, Se, and Te): a comparison with quasi-relativistic calculations Hada, M; Fukuda, R; Nakatsuji, H (2000) CHEMICAL PHYSICS LETTERS, 321(5-6): 452-458
Structure of phytochromobilin in the P-r and P-fr forms: SAC-CI theoretical study Hasegawa, J; Isshiki, M; Fujimoto, K; Nakatsuji, H (2005) CHEMICAL PHYSICS LETTERS, 410(1-3): 90-93
SAC/SAC-CI study of the ground, excited, and ionized states of cytochromes P450CO Miyahara, T; Tokita, Y; Nakatsuji, H (2001) JOURNAL OF PHYSICAL CHEMISTRY B, 105(30): 7341-7352
Singularity-free analytical energy gradients for the SAC/SAC-CI method: coupled perturbed minimum orbital-deformation (CPMOD) approach Toyota, K; Ishida, M; Ehara, M; Frisch, MJ; Nakatsuji, H (2003) CHEMICAL PHYSICS LETTERS, 367(5-6): 730-736
Energetics of the electron transfer from bacteriopheophytin to ubiquinone in the photosynthetic reaction center of Rhodopseudomonas viridis: Theoretical study Hasegawa, JY; Ishida, M; Nakatsuji, H; Lu, ZY; Liu, HY; Yang, WT (2003) JOURNAL OF PHYSICAL CHEMISTRY B, 107(3): 838-847