 Prof
David Clary FRS
Physical and Theoretical Chemistry
Telephone: 44 (0) 1865 276100
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 and astrophysical science
to biochemistry.
We are the first group who have developed quantum dynamics methods
to study energy transfer and chemical reactions involving polyatomic
molecules. Recently we have come up with a general method
to link quantum chemistry and quantum scattering theory directly
to make predictions of reaction rate constants for polyatomic reactions.
We have also 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.
We have also been developing the diffusion Monte Carlo and Torsional
Path Integral (TPI) methods for calculating the properties of weakly-bound
clusters and biomolecules. TPI has considerable potential as a
general method to predict the conformations of biomolecules as
a function of temperature.
Prof Clary is President of Magdalen College, Oxford ( http://www.magd.ox.ac.uk/)
.
Link to a biography of David
Clary.
Selected recent publications
- Kerkeni B. and Clary D.C. Ab
initio rate constants from hyperspherical quantum scattering:
Application to H+C2H6 and H+CH3OH. J. Chem. Phys, 121,
6809, 2004.
- Miller
T.F., Clary D.C. and Meijer A.J.H.M. Collision-induced
conformational changes in glycine, J. Chem. Phys., 122,
244323, 2005
- Miller T.F. and Clary D.C. Torsional
anharmonicity in the conformational thermodynamics of flexible molecules, Molec.
Phys.103, 1573, 2005.
- Tautermann C.S. and Clary
D.C. The
importance of tunneling in the first hydrogenation step in ammonia
synthesis over a Ru(0001) surface, J. Chem. Phys., 122,
134702, 2005.
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