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.
| Identifer | oai:union.ndltd.org:BRADFORD/oai:bradscholars.brad.ac.uk:10454/3206 |
| Date | January 2003 |
| Creators | 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. |
| Source Sets | Bradford Scholars |
| Language | English |
| Detected Language | English |
| Type | Article, No full-text available in the repository |
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