Professor Peter Knowles
Professor of Theoretical Chemistry
- knowlespj@cardiff.ac.uk
- +44 (0)29 2087 9182
- Fax:
- +44 (0)29 2087 4030
- 0.01, 55 Park Place, Cathays, Cardiff, CF10 3AT
- Media commentator
Overview
My research is focused on new methods, approximations and algorithms in computational molecular electronic structure theory.
For more information, click on the 'Research' tab above.
Biography
PhD, University of Cambridge (1984, N. C. Handy, Multiconfiguration self-consistent field theory). Research Fellow, St. Catharine's College Cambridge (1983-9). Postdoctoral Research Fellow, University of Western Ontario (1985-6). SERC Advanced Research Fellow, University of Cambridge (1987-9). Lecturer in Chemistry, University of Sussex (1989-95). Professor of Theoretical Chemistry, University of Birmingham (1995-2004). Appointed as Professor of Theoretical Chemistry, Cardiff in 2004. RSC Harrison Memorial Prize (1988); RSC Marlow Medal (1994); RSC Industrially-sponsored Award in Computational Chemistry (2003); Fellow, Learned Society of Wales (2011); Member, International Academy of Quantum Molecular Sciences (2018).
Publications
We are currently unable to retrieve the list of publications. Visit our institutional repository.Teaching
CH2116 Mathematical Methods for Chemistry
CH3101 Foundations of Physical Chemistry
CH3105 Techniques and Methods in Chemistry
CH3205 Thermodynamics and Kinetics
CH3406 Molecular Modelling
CHT232 Key skills for Postgraduate Chemists
CHT313 Molecular Modelling
My research is focused on new methods, approximations and algorithms in computational molecular electronic structure theory, and our work includes contributions to
- Full configuration interaction methods and their application in benchmarks, including studies of perturbation theory
- Multiconfigurational self-consistent field and multireference configuration interaction methods
- Perturbative and coupled-cluster methods for open-shell and strongly-correlated systems
- Density-fitting methods
- Quasi-diabatic states
- Damped long-range intermolecular interactions
Some of these methods are in widespread use through dissemination as part of the Molpro software package.
Current research themes include non-adiabatic effects in photochemistry, and the construction of conceptual models for chemical reactions.