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

Sherwood, P., de Vries, A. H., Guest, M. F., Schreckenbach, G., Catlow, C. R. A., French, S. A., et al. (2003). QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis. Journal of Molecular Structure-Theochem, 632(Sp. Iss. Sp. Iss. SI), 1-28. doi:10.1016/S0166-1280(03)00285-9.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-000F-9845-9 Version Permalink: http://hdl.handle.net/11858/00-001M-0000-001A-334E-5
Genre: Journal Article

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 Creators:
Sherwood, P.1, Author
de Vries, A. H.1, Author
Guest, M. F.1, Author
Schreckenbach, G.1, Author
Catlow, C. R. A.1, Author
French, S. A.1, Author
Sokol, A. A.1, Author
Bromley, S. T.1, Author
Thiel, W.2, Author              
Turner, A. J.1, Author
Billeter, S.1, Author
Terstegen, F.1, Author
Thiel, S.2, Author              
Kendrick, J.1, Author
Rogers, S. C.1, Author
Casci, J.1, Author
Watson, M.1, Author
King, F.1, Author
Karlsen, E.1, Author
Sjøvoll, M.1, Author
Fahmi, A.1, AuthorSchäfer, A.1, AuthorLennartz, C.1, Author more..
Affiliations:
1CLRC, Daresbury Lab, Warrington WA4 4AD, Cheshire, England.; Royal Inst Great Britain, Davy Faraday Res Lab, London W1S 4BS, England.; Synetix, Billingham TS23 1LB, Cleveland, England.; Norsk Hydro Oil & Energy Res Ctr, Sect Hydrocarbon Proc & Catalysis, N-3907 Porsgrunn, Norway.; BASF AG, Aktiengesellschaft ZX ZC, D-67056 Ludwigshafen, Germany., ou_persistent22              
2Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445590              

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Free keywords: catalysis, ChemShell, QUASI, embedding
 Abstract: -

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Language(s): eng - English
 Dates: 2003-08-01
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: eDoc: 119191
DOI: 10.1016/S0166-1280(03)00285-9
ISI: 000185399100002
 Degree: -

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Title: Journal of Molecular Structure-Theochem
  Alternative Title : J. Mol. Struct.: Theochem
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: -
Pages: - Volume / Issue: 632 (Sp. Iss. Sp. Iss. SI) Sequence Number: - Start / End Page: 1 - 28 Identifier: ISSN: 0166-1280