Professor David Manolopoulos

Professor of Theoretical Chemistry and Tutor in Chemistry

I have been a Tutor in Chemistry at St Edmund Hall since 1995, prior to which I was a Lecturer in Physical Chemistry at the University of Nottingham.

My research has touched on many different aspects of theoretical chemistry, ranging from predicting the structures and properties of the fullerenes to explaining the detailed quantum state-resolved results of modern chemical reaction dynamics experiments. Most recently, I have become interested in using path integral methods to shed light on the effect of thermal quantum fluctuations in liquids. Believe it or not, the thing I would most like to understand at the moment is exactly what is happening in a glass of water. My undergraduate and visiting student teaching at St Edmund Hall covers essentially all aspects of physical and theoretical chemistry.


Spectroscopic observation of resonances in the F+H2 reaction. J. B. Kim, M. L. Weichmann, T. F. Sjolander, D. M. Neumark, J. Klos, M. H. Alexander and D. E. Manolopoulos, Science 349, 510 (2015).

Asymmetric recombination and electron spin relaxation in the semiclassical theory of radical pair reactions. A. M. Lewis, D. E. Manolopoulos and P. J. Hore, J. Chem. Phys. 141, 044111 (2014).

Ring polymer molecular dynamics: Quantum effects in chemical dynamics from classical trajectories in an extended phase space. S. Habershon, D. E. Manolopoulos, T. E. Markland and T. F. Miller, Ann. Rev. Phys. Chem. 64, 387-413 (2013).

The inefficiency of re-weighted sampling and the curse of system size in high-order path integration. M. Ceriotti, G. A. R. Brain, O. Riordan and D. E. Manolopoulos, Proc. Roy. Soc. A 468, 2 (2012).

Bimolecular reaction rates from ring polymer molecular dynamics: Application to H+CH4 to H2+CH3. Y. V. Suleimanov, R. Collepardo-Guevara and D. E. Manolopoulos, J. Chem. Phys. 134, 044131 (2011).

Efficient stochastic thermostatting of path integral molecular dynamics. M. Ceriotti, M. Parrinello, T. E. Markland and D. E. Manolopoulos, J. Chem. Phys. 133, 124104 (2010).

Competing quantum effects in the dynamics of a flexible water model. S. Habershon, T. E. Markland and D. E. Manolopoulos, J. Chem. Phys. 131, 024501 (2009).


An Atlas of Fullerenes
With P.W. Fowler. OUP, 1995
ISBN: 019-855787-6