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.

Publication date

2003

Keyword

QUASI
Embedding
Catalysis
ChemShell

Peer-Reviewed

Yes

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Abstract

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.

URI

http://hdl.handle.net/10454/3206

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Citation

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., 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.

Link to publisher’s version

http://dx.doi.org/10.1016/S0166-1280(03)00285-9

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Article

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Life Sciences Publications