First-principles molecular dynamics study of small molecules in zeolites

Catalysis Today

Volumn 50, Issue 3-4, 1999, Pages 501-509

  Schwarz, Karlheinz ^a   Nusterer, Ernst ^a   Blöchl, Peter E ^b  

^a VIENNA UNIVERSITY OF TECHNOLOGY   (Austria)

^b IBM RESEARCH ZURICH   (Switzerland)

Author keywords

Ab initio molecular dynamics; Acid site; Density functional theory; Methanol; Periodic boundary conditions; Water; Zeolite

Indexed keywords

EID: 0000040424     PISSN: 09205861     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0920-5861(98)00484-2     Document Type: Article

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