QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis

Journal of Molecular Structure: THEOCHEM

Volumn 632, Issue , 2003, Pages 1-28

  Sherwood, Paul ^a   De Vries, Alex H ^a   Guest, Martyn F ^a   Schreckenbach, Georg ^a   Catlow, C Richard A ^b   French, Samuel A ^b   Sokol, Alexey A ^b   Bromley, Stefan T ^b,h   Thiel, Walter ^c   Turner, Alex J ^c   Billeter, Salomon ^c   Terstegen, Frank ^c   Thiel, Stephan ^c   Kendrick, John ^d   Rogers, Stephen C ^d   Casci, John ^e   Watson, Mike ^e   King, Frank ^e   Karlsen, Elly ^f   Sjøvoll, Merethe ^f   Fahmi, Adil ^f   Schäfer, Ansgar ^g   Lennartz, Christian ^g   more..

^a DARESBURY LABORATORY   (United Kingdom)

^b DAVY FARADAY RESEARCH LABORATORY   (United Kingdom)

^c MAX PLANCK INSTITUT FÜR KOHLENFORSCHUNG   (Germany)

^d AKZO NOBEL CENTRAL RESEARCH   (Netherlands)

^e JOHNSON MATTHEY CATALYSTS   (United Kingdom)

^f STATOIL   (Norway)

^g BASF SE   (Germany)

^h DELFT UNIVERSITY OF TECHNOLOGY   (Netherlands)

Author keywords

Catalysis; ChemShell; Embedding; QUASI

Indexed keywords

COPPER; METHANOL; NITROGEN DIOXIDE; ZEOLITE; ZINC OXIDE;

ARTICLE; CATALYSIS; COMPUTER PROGRAM; DECOMPOSITION; ENZYME MECHANISM; ENZYME STRUCTURE; MOLECULAR MECHANICS; MOLECULAR MODEL; QUANTUM MECHANICS;

EID: 0242391123     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/s0166-1280(03)00285-9     Document Type: Article

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