Dr Dewi Lewis
Computational
Dr Dewi Lewis |
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Address:
Department of Chemistry, UCL
Phone No:
+44 (0)20 7679 4779
Fax No:
+44 (0)20 7679 7463
Extension:
24779
Email:
d.w.lewis@ucl.ac.uk
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Research areas of interest include:
- Computational Chemistry
- Materials Chemistry
- Zeolites
- Structure
Summary
The ultimate success for a materials synthesis programme would be to first determine the structure we would like to make - with particular properties, such as shape-selective catalysis - which we would then predict how to make and then simply synthesise! As part of this effort, we are trying to both develop tools to aid with the synthesis design - through our template design efforts - and to develop an understanding of the self-assembly processes that occur during such syntheses. We employ a range of methods as appropriate - from ab initio modelling of key nucleation steps to forcefield-based Monte Carlo and de novo molecular assembly methods.
Research Profile
Selected Publications
- D. W. Lewis, C. M. Freeman, C. R. A. Catlow, 'Predicting The Templating Ability Of Organic Additives For The Synthesis Of Microporous Materials', J. Phys. Chem., 1995, 99, 11194.
- D. W. Lewis, D. J. Willock, C. R. A. Catlow, J. M. Thomas, G. J. Hutchings, 'De Novo Design of Structure-Directing Agents for the Synthesis of Microporous Solids', Nature, 1996, 382, 604.
- D. W. Lewis, G. Sankar, J. Wyles, J. M. Thomas, C. R. A. Catlow, D. J. Willock, 'Synthesis of a Small-Pore Microporous Material Using a Computationally Designed Template', Angew. Chemie, 1997, 36, 2675.
- G. Sastre, D. W. Lewis, C. R. A. Catlow, 'Mechanisms of silicon incorporation in SAPO-5 and SAPO-34', J. Phys. Chem. B, 1997, 101, 5249.
- D. W. Lewis, C. R. A. Catlow, G. Sankar, S. W. Carr, 'Structure Of Iron-Substituted ZSM-5', J. Phys. Chem., 1995, 99, 2377.
