Fragment molecular orbital calculations under periodic boundary condition

Chemical Physics Letters

Volumn 506, Issue 1-3, 2011, Pages 112-116

  Fujita, Takatoshi ^a   Nakano, Tatsuya ^b   Tanaka, Shigenori ^a  

^a KOBE UNIVERSITY   (Japan)

^b NATIONAL INSTITUTE OF HEALTH SCIENCES   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO SIMULATIONS; AQUEOUS SOLUTIONS; ARTIFICIAL SURFACES; BENCHMARK CALCULATIONS; FRAGMENT MOLECULAR ORBITAL; FRAGMENT MOLECULAR ORBITAL METHODS; LIQUID WATER; MOLECULAR DYNAMICS SIMULATIONS; PERIODIC BOUNDARY CONDITIONS; RADIAL DISTRIBUTION FUNCTIONS;

BOUNDARY CONDITIONS; CALCULATIONS; DISTRIBUTION FUNCTIONS; MOLECULAR DYNAMICS; MOLECULAR MODELING; MOLECULAR ORBITALS;

SOLUTIONS;

EID: 79953198987     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2011.02.055     Document Type: Article

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