Dr Dewi Lewis

Computational

Dr Dewi Lewis

Address: Department of Chemistry, UCL
Phone No: +44 (0)20 7679 4779
Fax No: +44 (0)20 7679 7463
Extension: 24779
Photo of Dewi Lewis


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

  1. 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.
  2. 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.
  3. 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.
  4. 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.
  5. D. W. Lewis, C. R. A. Catlow, G. Sankar, S. W. Carr, 'Structure Of Iron-Substituted ZSM-5', J. Phys. Chem., 1995, 99, 2377.

All Publications