Art

J-GLOBAL ID：201402231704524203   Reference number：14A0629213

Efficient vibrational analysis for unrestricted Hartree-Fock based on the fragment molecular orbital method

フラグメント分子軌道法に基づいた無制約Hartree-Fock法に対する効果的な振動解析

Author (8)： NAKATA Hiroya (Dep. of Biomolecular Engineering, Tokyo Inst. of Technol., 4259 Nagatsuta-cho, Midori-ku, Yokohama, Kanagawa ...) ,  NAKATA Hiroya (Res. Cluster for Innovation, Nakamura Lab, RIKEN, 2-1 Hirosawa, Wako, Saitama 351-0198, JPN) ,  NAKATA Hiroya (Res. Fellow of Japan Soc. for the Promotion of Sci., JPN) ,  FEDOROV Dmitri G. (NRI, National Inst. of Advanced Industrial Sci. and Technol. (AIST), 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, JPN) ,  YOKOJIMA Satoshi (Tokyo Univ. of Pharmacy and Life Sciences, 1423-1 Horinouchi, Hachiouji-shi, Tokyo 192-0392, JPN) ,  YOKOJIMA Satoshi (Res. Cluster for Innovation, Nakamura Lab, RIKEN, 2-1 Hirosawa, Wako, Saitama 351-0198, JPN) ,  KITAURA Kazuo (Graduate School of System Informatics, Kobe Univ. 1-1 Rokkodai-cho, Nada-ku, Kobe 657-8501, JPN) ,  NAKAMURA Shinichiro (Res. Cluster for Innovation, Nakamura Lab, RIKEN, 2-1 Hirosawa, Wako, Saitama 351-0198, JPN)
Material： Chemical Physics Letters  (Chem Phys Lett)
Volume： 603  Page： 67-74  Publication year： May. 30, 2014 
JST Material Number： B0824A  ISSN： 0009-2614  Document type： Article
Article type： 短報  Country of issue： Netherlands (NLD)  Language： ENGLISH (EN)

Thesaurus term： *radical ,  energy ,  *molecular orbital method ,  Hartree-Fock method ,  *electronic structure ,  ab initio method ,  oxidation ,  polypeptide ,  infrared absorption spectrum ,  photosynthesis ,  computer processing speed ,  analytical solution ,  amino acid ,  phenolic compound ,  primary amine
Semi thesaurus term： Fragment Molecular Orbital method ,  organic radical

JST classification (1)： Electronic structure of molecules  (BH05010Q)

Substance index (1)： Tyrosine

Terms in the title (4)： フラグメント分子軌道法 ,  制約 ,  Hartree-Fock法 ,  振動解析