Welcome to the homepage of Dr. Richard Wheatley's research group
Our recent paper on energy-partitioning Monte Carlo has been selected as an Editor's Choice article for 2011, and is the 9th most downloaded article from the Journal of Chemical Physics in November 2011. It uses a black-box algorithm to discretise the energy range of a fluid in the canonical ensemble and to find the density of states, partition function and free energy.
Dr. Wheatley has been awarded an EPSRC grant to study nitric oxide interacting with a range of other molecules, using computational and experimental methods. The grant also involves Prof. Wright and Dr. Besley from Nottingham, Prof. Howard from Oxford, 2 postdoctoral research assistants and 2 PhD students.
Our work on atomic charge densities was also featured on the front cover of Chemical Communications.
Our work with NIST on thermophysical properties of moist air is featured in this report. Calculations on water-gas systems have included helium, neon, argon, hydrogen, nitrogen, oxygen, carbon monoxide and carbon dioxide mixed with water. See my publication list for more information.
Dr. Wheatley is an Associate Professor and Reader in Theoretical Chemistry at the University of Nottingham.
Research in the Wheatley group includes the following topics:
- Understanding the thermodynamics, spectroscopy and dynamics of weakly bound molecules, currently focussing on collaborative work on nitric oxide complexes (EPSRC grant EP/H004815/01).
- Computational studies of supercritical fluids, including carbon dioxide and fluorinated hydrocarbons (EPSRC grant EP/E06082X/1).
- High-accuracy ab initio calculation of molecular properties and of the properties of atoms in molecules (EPSRC grant EP/D502357/1).
- Calculating and modelling Van der Waals forces.
- Virial coefficients and the equation of state for model systems: mixtures of hard discs and hard spheres, and fluids with steeply repulsive potentials.
Dr. Wheatley also enjoys running, archery, cycling and swimming.
For more information, please follow the links on the left of this page.