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NTIS 바로가기Chemical physics letters, v.410 no.4/6, 2005년, pp.247 - 253
Mochizuki, Yuji (Advancesoft, Center for Collaborative Research, University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8904, Japan) , Fukuzawa, Kaori (Mizuho Information and Research Institute Inc., 2-3 Kanda Nishiki-cho, Chiyoda-ku, Tokyo 101-8442, Japan) , Kato, Akifumi (Mizuho Information and Research Institute Inc., 2-3 Kanda Nishiki-cho, Chiyoda-ku, Tokyo 101-8442, Japan) , Tanaka, Shigenori (Graduate School of Science and Technology, Kobe University, 1-1 Rokkodai, Nada-ku, Kobe 657-8501, Japan) , Kitaura, Kazuo (Research Institute for Computational Sciences, National Institute for Advanced Industrial Science and Technology, Tsukuba Central 2, Tsukuba 305-8568, Japan) , Nakano, Tatsuya (Division of Safety Information on Drug, Food and Chemicals, National Institute of Health Sciences, 1-18-1 Kamiyoga, Setagaya-ku, Tokyo 158-8501, Japan)
AbstractWe propose a modified version of configuration analysis (CA) for the fragment interaction in conjunction with Kitaura’s fragment molecular orbital (FMO) scheme. The proposal is abbreviated as CAFI. The MO sets of fragments are merged and then orthonormalized by the use of a weighted L&...
Jeffrey 1997 An introduction to hydrogen bonding
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