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Richard Wheatley

Associate Professor and Reader in Theoretical Chemistry, Faculty of Science

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Biography

Dr. Richard Wheatley graduated with first class honours in Natural Sciences from the University of Cambridge in 1987. He remained in Cambridge and, under the supervision of Dr. S. L. Price, gained his Ph.D. in 1990. There followed postdoctoral research with Professor W. J. Meath, of the University of Western Ontario between 1990 and 1992. In 1992, he returned to the UK as an EPSRC Research Fellow at the University of Durham, being appointed there as a Lecturer in Physical Chemistry in 1994. In 1995, he was appointed as a Lecturer in Physical Chemistry in the School of Chemistry of the University of Nottingham, and in 2003, he took up his current position as a Reader in Theoretical Chemistry.

Research Summary

Fundamental studies of statistical thermodynamics. We are developing the Nested Sampling / Energy Partitioning scheme to find the density of states, equation of state and phase transition properties… read more

Recent Publications

Current Research

Fundamental studies of statistical thermodynamics. We are developing the Nested Sampling / Energy Partitioning scheme to find the density of states, equation of state and phase transition properties automatically from an intermolecular potential. A new method for calculating virial coefficients of high order has been found, with much more favourable scaling properties and much simpler to implement than previous methods. This work has been the subject of highlighted and highly downloaded articles in Phys. Rev. Letts. and J. Chem. Phys. in 2012-13.

Experimental and theoretical studies of NO complexes (funded by EPSRC). Experimental studies including microwave and electronic spectroscopy are supported by new theory in an investigation of the electronic ground and excited states of the NO molecule, NO...atom and NO...molecule complexes.

Potential energy surfaces and second virial coefficients of water mixtures (funded by NIST). Potential energy surfaces and second virial coefficients have been calculated for mixtures of water with helium, neon, argon, hydrogen, nitrogen, oxygen, carbon monoxide and carbon dioxide.

Atoms in molecules (funded by EPSRC). Iterated Stockholder Atoms are a simple, intuitive and appealing picture of atoms, both visually and mathematically. Originally developed for modelling intermolecular forces, they have also been shown to have a strong relationship to covalent bond order!

Carbon dioxide capture, transport and storage (EPSRC funding ending; seeking continued EPSRC, EU and industrial support). Calculations of the molecular interactions in carbon dioxide mixtures (especially containing water), and new methods for calculating thermodynamic and kinetic properties, are vital for designing more efficient and safer compressors, pipelines and storage locations.

School of Chemistry

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