Ab initio and ABEEM/MM fluctuating charge model studies of dimethyl phosphate anion in a microhydrated environment

Theoretical Chemistry Accounts

Volumn 124, Issue 1-2, 2009, Pages 139-150

  Wang, Fang Fang ^a   Zhao, Dong Xia ^a   Gong, Li Dong ^a  

^a LIAONING NORMAL UNIVERSITY   (China)

Author keywords

Ab initio calculation; ABEEM MM; Dimethyl phosphate anion; Fluctuating charge force field; Molecular dynamics simulation

Indexed keywords

EID: 70449528513     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-009-0592-2     Document Type: Article

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