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

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

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...

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Bibliographic Details
Main Authors: 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.
Language:en
Published: 2009
Subjects:
QUASI
Embedding
Catalysis
ChemShell
Online Access:http://hdl.handle.net/10454/3206

Internet

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

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