A hybrid QM/MM method employing real space grids for QM water in the TIP4P water solvents

Journal of Computational Chemistry

Volumn 22, Issue 12, 2001, Pages 1252-1261

  Takahashi, H ^a   Hori, T ^a   Hashimoto, H ^a   Nitta, T ^a  

^a OSAKA UNIVERSITY   (Japan)

Author keywords

Density functional theory; Hybrid quantum mechanical molecular mechanical method; Parallel computing; Real space grids; Water solution

Indexed keywords

EID: 0035451866     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.1082     Document Type: Article

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