University of Oxford, Mathematical and Physical Sciences (OXF)

Principal investigator: 
David Clary


The group of Clary focuses on theory and computations on chemical dynamics. This involves developing new theory, algorithms and applications to problems of real experimental and technological interest. This group was the first to apply quantum scattering theory to reactions of polyatomic molecules [101]. It has recently extended its methods to a combination of quantum chemistry and scattering theory [102-104] and also to chemical reactions occurring on solid surfaces. The group has also been involved in the development and application of Quantum Monte Carlo and Path Integral methods [105-110]. Recent research has been directed at the treatment of quantum effects in reactions on surfaces -very important for understanding the structure and dynamics of hydrogen on surfaces.

Facilities and infrastructure

The group has exceptional computer facilities. They own or jointly own major computer clusters at Oxford, University College London and Emory University (US) with whom they have major joint grants. The group is currently supported by a range of grants from the UK Engineering and Physical Sciences Research Council, the US Office of Naval Research, The Royal Society and the European FP5 and FP6 programmes.

Training and tutoring capacity

Over 25 students have obtained their Ph.D. under the supervision of Prof Clary and over 30 postdocs have worked in his group. Clary's former students and postdocs hold positions in leading institutions around the world. Professor Clary's group is based in the Chemistry Department at Oxford University which graduates more Ph.Ds than any chemistry department in the western world. This department has several seminars a day, runs extra courses for graduates (especially for the M.Sc. in Theoretical Chemistry) and also has additional graduate training courses in areas such as numerical methods and intellectual property. All graduate students are encouraged to take part in undergraduate teaching and also to attend international conferences in their field.

Experience with international collaboration

Clary is a Fellow of the American Institute for the Advancement of Science, the American Academy of Arts and Sciences, The Royal Society and the International Academy of Quantum Molecular Science. He is Editor of Chemical Physics Letters and is on the Editorial Board of Science and six other international journals. He has been a participant in several recent European Network projects including the FP5 Research Training Network "Predicting catalysis" in which Kroes, Nørskov and Jónsson are partners, and which will end in June 2006. This network has been involved with ammonia production on catalytic surfaces, which is closely linked to hydrogen production. Clary has also led the theoretical side of a major experimental/computational project on the formation of hydrogen on graphite surfaces (continuing in an FP6 project "The Chemical Universe").

Key publications

  • S.C. Althorpe, D.C. Clary, Quantum scattering calculations on chemical reactions, Annu. Rev. Phys. Chem. 54, 493 (2003).
  • C.S. Tautermann and D.C. Clary, The importance of tunnelling in the first hydrogenation step in ammonia synthesis on a Ru surface, J.Chem.Phys. 122, 134702 (2005).
  • A.J.H.M. Meijer, A.J. Fisher, and D.C. Clary, Surface Coverage Effects on the formation of molecular hydrogen on graphite surfaces via an Eley-Rideal mechanism. J. Phys. Chem. A 107, 10862 (2003).


34. C.S. Tautermann and D.C. Clary, J.Chem.Phys. 122, 134702 (2005).
52. B. Kerkeni and D.C. Clary, J. Phys. Chem. A 108, 8966 (2004).
53. A. Volpi and D.C. Clary, J. Phys. Chem. B 108, 336 (2004).
54. A.J.H.M. Meijer, A.J. Fisher, and D.C. Clary, J. Phys. Chem. A. 107, 10862 (2003).
101. D.C. Clary, J.Phys.Chem. 98, 10678 (1994).
102. B. Kerkeni and D.C. Clary, J. Chem. Phys. 120, 2308 (2004).
103. B. Kerkeni and D.C. Clary, J. Chem. Phys. 121, 6809 (2004).
104. B. Kerkeni and D.C. Clary, Mol.Phys. 103, 1745 (2005).