Fragment molecular orbital calculations on large scale systems containing heavy metal atom

Chemical Physics Letters

Volumn 427, Issue 1-3, 2006, Pages 159-165

  Ishikawa, Takeshi ^a,b   Mochizuki, Yuji ^b,c,d   Nakano, Tatsuya ^b,e   Amari, Shinji ^d   Mori, Hirotoshi ^f   Honda, Hiroaki ^f   Fujita, Takatoshi ^g   Tokiwa, Hiroaki ^a,b   Tanaka, Shigenori ^b,g   Komeiji, Yuto ^h   Fukuzawa, Kaori ^b,i   Tanaka, Kiyoshi ^b,c,d   Miyoshi, Eisaku ^b,f  

^a RIKKYO UNIVERSITY   (Japan)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

^c UNIVERSITY OF TOKYO   (Japan)

^d INSTITUTE OF INDUSTRIAL SCIENCE   (Japan)

^e NATIONAL INSTITUTE OF HEALTH SCIENCES   (Japan)

^f KYUSHU UNIVERSITY   (Japan)

^g KOBE UNIVERSITY   (Japan)

^h NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

ⁱ MIZUHO INFORMATION AND RESEARCH INSTITUTE   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

DNA; HYDRATES; HYDRATION; IONS; LARGE SCALE SYSTEMS; MOLECULAR DYNAMICS; PERTURBATION TECHNIQUES; QUANTUM THEORY;

FRAGMENT MOLECULAR ORBITAL (FMO); MODEL CORE POTENTIAL (MCP); MOLECULAR ORBITAL; WATER MOLECULES;

HEAVY METALS;

EID: 33746356567     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2006.06.103     Document Type: Article

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