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Volumn 50, Issue 3-4, 1999, Pages 479-500

Towards more realistic computational modeling of homogenous catalysis by density functional theory: Combined QM/MM and ab initio molecular dynamics

(5) Woo, T K a Margl, P M a Deng, L a Cavallo, L a,b Ziegler, T a

a UNIVERSITY OF CALGARY (Canada)

b UNIVERSITY OF NAPLES FEDERICO II (Italy)

Author keywords

Ab initio molecular dynamics; AIMD; QM MM

Indexed keywords

EID: 0001723286 PISSN: 09205861 EISSN: None Source Type: Journal
DOI: 10.1016/S0920-5861(98)00483-0 Document Type: Article

Times cited : (58)

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