History - People - David Clary

Molecular clusters Atmospheric chemistry Interstellar chemistry Surface reactions Protein dynamics   Biographical details Prof David Clary has moved to the University of Oxford and is no longer supervising new students here at UCL

Prof. David Clary left UCL in 2003 and is now at Magdalene College Oxford.

Research in our group is involved with theory and computer simulation on the reactions, energy transfer and dynamics of polyatomic molecules. This includes problems in the gas phase, clusters, solid surfaces and biomolecules. The work connects up with many areas of chemistry, has close links with several experimental groups and has many important applications ranging from atmospheric science to biochemistry.

We are the first group who have developed quantum dynamics methods to study energy transfer and chemical reactions involving polyatomic molecules. For a reaction such as:

O + CH₄ ->CH₃ + OH

we can calculate how different vibrational modes of the methane influence the chemical reaction. In addition we can predict the detailed dynamics for the reaction

C + C₂H₂->C₃H + H

which is a mechanism for increasing the length of carbon chains in interstellar space.

We have found how to extend our quantum methods to the study of chemical reactions occurring on solid surfaces. We have predicted the vibrational states of H₂ which are formed after reaction between H atoms on graphite. This is thought to be an important mechanism for producing much of the hydrogen molecules in the universe and is also being studied experimentally in the Centre for Cosmic and Physics Chemistry at UCL.

We have also been working on the diffusion Monte Carlo method for calculating the properties of weakly-bound molecules. We have recently extended this rigorous quantum mechanical method to simulate the hydration of biomolecules and the structures of proteins.

Additional information about the Clary research group.

Selected publications

1. D. C. Clary, Torsional diffusion Monte Carlo: A method for quantum simulations of proteins, J. Chem. Phys., 114, 2001, 9725.
2. D. C. Clary, D. M. Benoit and T. van Mourik, H-densities: a new concept for hydrated molecules, Acc. Chem. Res. 33, 2000, 441.
3. A J H M Meijer, A J Farebrother ,D C Clary and A J Fisher, Time-dependent quantum mechanical calculations on the formation of molecular hydrogen on a graphite surface via an Eley-Rideal mechanism, J. Phys. Chem. A, 105, 2001, 2173.
4. E Buonomo and D C Clary , A quantum study on the reaction between C(3P) and acetylene, J. Phys. Chem A 105, 2001, 2694.

This page last modified 20 September, 2010