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dc.contributor.authorKendrick, John*
dc.contributor.authorSherwood, P.*
dc.contributor.authorDe Vries, A.H.*
dc.contributor.authorGuest, M.F.*
dc.contributor.authorSchreckenbach, G.*
dc.contributor.authorCatlow, C.R.A.*
dc.contributor.authorFrench, S.A.*
dc.contributor.authorSokol, A.A.*
dc.contributor.authorBromley, S.T.*
dc.contributor.authorThiel, W.*
dc.contributor.authorTurner, A.J.*
dc.contributor.authorBilleter, S.*
dc.contributor.authorTerstegen, F.*
dc.contributor.authorThiel, S.*
dc.contributor.authorRogers, S.C.*
dc.contributor.authorCasci, J.*
dc.contributor.authorWatson, M.*
dc.contributor.authorKing, F.*
dc.contributor.authorKarlsen, E.*
dc.contributor.authorSjoevoll, M.*
dc.contributor.authorFahmi, A.*
dc.contributor.authorSchäfer, A.*
dc.contributor.authorLennartz, C.*
dc.date.accessioned2009-07-31T14:34:41Z
dc.date.available2009-07-31T14:34:41Z
dc.date.issued2003
dc.identifier.citationSherwood, P., de Vries, A.H., Guest, M.F., Schreckenbach, G., Catlow, C.R.A., French, S.A., Sokol, A.A., Bromley, S.T., Thiel, W., Turner, A.J., Billeter, S., Terstegen, F., Thiel, S., Kendrick, J., Rogers, S.C., Casci, J., Watson, M., King, F., Karlsen, E., Sjøvoll, M., Fahmi, A., Schäfer, A. and Lennartz, C.(2003). QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis. Journal of Molecular Structure - Theochem. Vol. 632, pp. 1-28.en
dc.identifier.urihttp://hdl.handle.net/10454/3206
dc.descriptionNoen
dc.description.abstractWe describe the work of the European project QUASI (Quantum Simulation in Industry, project EP25047) which has sought to develop a flexible QM/MM scheme and to apply it to a range of industrial problems. A number of QM/MMapproaches were implemented within the computational chemistry scripting system, ChemShell, which provides the framework for deploying a variety of independent program packages. This software was applied in several large-scale QM/MM studies which addressed the catalytic decomposition of N2O by Cu-containing zeolites, the methanol synthesis reaction catalysed by Cu clusters supported on ZnO surfaces, and the modelling of enzyme structure and reactivity.en
dc.language.isoenen
dc.relation.isreferencedbyhttp://dx.doi.org/10.1016/S0166-1280(03)00285-9en
dc.subjectQUASIen
dc.subjectEmbeddingen
dc.subjectCatalysisen
dc.subjectChemShellen
dc.titleQUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysisen
dc.status.refereedYesen
dc.typeArticleen
dc.type.versionNo full-text available in the repositoryen


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