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  • About
  • The Global ETD Search service is a free service for researchers to find electronic theses and dissertations. This service is provided by the Networked Digital Library of Theses and Dissertations.
    Our metadata is collected from universities around the world. If you manage a university/consortium/country archive and want to be added, details can be found on the NDLTD website.
1

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

Kendrick, John, Sherwood, 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., Rogers, S.C., Casci, J., Watson, M., King, F., Karlsen, E., Sjoevoll, M., Fahmi, A., Schäfer, A., Lennartz, C. January 2003 (has links)
No / We 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.

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