Welcome to the homepage of Dr. Richard Wheatley's research group

Our recent paper on interpolating intermolecular potential energy surfaces has been selected as a JCP Editor's Choice article for 2017. It uses a Latin Hypercube design, with symmetric Gaussian Process machine learning in inverse distances, to produce accurate predictions of potential energy surfaces from quite limited calculation data.

We have devised a new method of calculating virial coefficients (which express the pressure of a fluid as a power series in its density). The method works for any potential energy surface, including non-pair-additive potentials (a paper on this is being submitted). It has been used to calculate virial coefficients up to 15th order. The first paper on this topic was a highlighted article in Physical Review Letters.

Our work on atomic charge densities was also featured on the front cover of Chemical Communications.

Dr. Wheatley is an Associate Professor and Reader in Theoretical Chemistry at the University of Nottingham and a Fellow of the Royal Society of Chemistry (FRSC).

Research in the Wheatley group includes the following topics:

  • Understanding the thermodynamics, spectroscopy and dynamics of weakly bound molecules.
  • Computational studies of supercritical fluids, including carbon dioxide mixtures.
  • High-accuracy ab initio calculation of molecular properties and of the properties of atoms in molecules.
  • Calculating and modelling Van der Waals forces.
  • Virial coefficients and the equation of state for model systems.
Cover Picture

Dr. Wheatley also enjoys running, archery, cycling and swimming.

For more information, please follow the links on the left of this page.