糖心原创

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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 糖心原创, 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

Selected Publications

  • WHEATLEY, RICHARD J., SCHULTZ, ANDREW J., DO, HAINAM, GOKUL, NAVNEETH and KOFKE, DAVID A., 2020. Cluster integrals and virial coefficients for realistic molecular models PHYSICAL REVIEW E. 101(5),
  • UTEVA, ELENA, GRAHAM, RICHARD S., WILKINSON, RICHARD D. and WHEATLEY, RICHARD J., 2018. JOURNAL OF CHEMICAL PHYSICS. 149(17),
  • UTEVA, E, GRAHAM, RS, WILKINSON, RD and WHEATLEY, RJ, 2017. Journal of Chemical Physics. 147, 161706
  • DO, HAINAM and WHEATLEY, RICHARD J., 2016. JOURNAL OF CHEMICAL PHYSICS. 145(8),

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.

  • MUSSE, SHUKRI and WHEATLEY, RICHARD J., 2022. Polarisabilities of iterated stockholder atoms MOLECULAR PHYSICS.
  • GRAHAM, RICHARD S. and WHEATLEY, RICHARD J., 2022. Machine learning for non-additive intermolecular potentials: quantum chemistry to first-principles predictions CHEMICAL COMMUNICATIONS. 58(49), 6898-6901
  • BROAD, JACK, PRESTON, SIMON, WHEATLEY, RICHARD J. and GRAHAM, RICHARD S., 2021. Gaussian process models of potential energy surfaces with boundary optimization JOURNAL OF CHEMICAL PHYSICS. 155(14),
  • WHEATLEY, RICHARD J., SCHULTZ, ANDREW J., DO, HAINAM, GOKUL, NAVNEETH and KOFKE, DAVID A., 2020. Cluster integrals and virial coefficients for realistic molecular models PHYSICAL REVIEW E. 101(5),
  • UTEVA, ELENA, GRAHAM, RICHARD S., WILKINSON, RICHARD D. and WHEATLEY, RICHARD J., 2018. JOURNAL OF CHEMICAL PHYSICS. 149(17),
  • TAILOR, PRITESH M., WHEATLEY, RICHARD J. and BESLEY, NICHOLAS A., 2018. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 20(44), 28001-28010
  • TAILOR, PRITESH M., WHEATLEY, RICHARD J. and BESLEY, NICHOLAS A., 2017. CARBON. 113, 299-308
  • UTEVA, E, GRAHAM, RS, WILKINSON, RD and WHEATLEY, RJ, 2017. Journal of Chemical Physics. 147, 161706
  • UTEVA, ELENA, GRAHAM, RICHARD S., WILKINSON, RICHARD D. and WHEATLEY, RICHARD J., 2017. JOURNAL OF CHEMICAL PHYSICS. 147(16),
  • QU, LIU, CHOY, KWANG-LEONG and WHEATLEY, RICHARD, 2016. SCIENTIFIC REPORTS. 6, 21232
  • WHEATLEY, RICHARD J. and HARVEY, ALLAN H., 2016. JOURNAL OF CHEMICAL PHYSICS. 145(18),
  • CRESSWELL, ALEXANDER J., WHEATLEY, RICHARD J., WILKINSON, RICHARD D. and GRAHAM, RICHARD S., 2016. FARADAY DISCUSSIONS. 192, 415-436
  • DO, HAINAM and WHEATLEY, RICHARD J., 2016. JOURNAL OF CHEMICAL PHYSICS. 145(8),
  • JING WANG, FANG XU, RICHARD J. WHEATLEY, KWANG-LEONG CHOY, NIGEL NEATE and XIANGHUI HOU, 2015. Materials and Design. 85, 423-430
  • WANG, JING, XU, FANG, WHEATLEY, RICHARD J., CHOY, KWANG-LEONG, NEATE, NIGEL and HOU, XIANGHUI, 2015. MATERIALS & DESIGN. 85, 423-430
  • DO, H. and WHEATLEY, R.J., 2013. Journal of Chemical Theory and Computation. 9(1), 165-171
  • WHEATLEY, R.J., 2013. Physical Review Letters. 110(20), 200601
  • RICHARD J. WHEATLEY and ANGELICA A. GOPAL, 2012. Phys. Chem. Chem. Phys.. 14, 2087-2091
  • HAINAM DO, HIRST, JONATHAN D. and WHEATLEY, RICHARD J., 2012. JOURNAL OF PHYSICAL CHEMISTRY B. 116(15), 4535-4542
  • WHEATLEY, R.J. and HARVEY, A.H., 2011. Journal of Chemical Physics. 134(13), 134309
  • OAKLEY, M. T., DO, H., HIRST, J. D. and WHEATLEY, R. J., 2011. J. Chem. Phys.. 134(11), 114518
  • DO, H., WHEATLEY, R. J. and HIRST, J. D., 2011. Phys. Chem. Chem. Phys.. 13(34), 15708-15713
  • DO, H., HIRST, J.D. and WHEATLEY, R.J., 2011. Journal of Chemical Physics. 135(17), 174105
  • OAKLEY, M. T., DO, H. and WHEATLEY, R. J., 2010. Fluid Phase Equilibria. 290(1-2), 48-54
  • DO, H., WHEATLEY, R. J. and HIRST, J. D., 2010. Phys. Chem. Chem. Phys.. 12(40), 13266-13272
  • DO, H., WHEATLEY, R. J. and HIRST, J. D., 2010. J. Phys. Chem. B. 114(11), 3879-3886
  • TULEGENOV, A. S., WHEATLEY, R. J. and NAURYZBAEV, M. K., 2009. Chem. Phys. Letts.. 468(4-6), 290-293
  • OAKLEY, M. T. and WHEATLEY, R. J., 2009. J. Chem. Phys.. 130(3), 034110
  • LILLESTOLEN, T. C. and WHEATLEY, R. J., 2009. J. Chem. Phys.. 131(14), 144101
  • WHEATLEY, R. J. and HARVEY, A. H., 2009. J. Chem. Phys.. 131(15), 154305
  • LILLESTOLEN, T.C. and WHEATLEY, R.J., 2008. Chemical Communications. 2008(45), 5909-5911
  • WHEATLEY, R.J. and LILLESTOLEN, T.C., 2008. Molecular Physics. 106(12-13), 1545-1556
  • WHEATLEY, RJ, 2008. Journal Of Computational Chemistry. 29(3), 445-450
  • LILLESTOLEN, T.C. and WHEATLEY, R.J., 2007. Journal of Physical Chemistry A. 111(43), 11141-11146
  • TULEGENOV, A.S., WHEATLEY, R.J., HODGES, M.P. and HARVEY, A.H., 2007. Journal of Chemical Physics. 126(9), 094305
  • WHEATLEY, R.J., 2007. Journal of Computational Chemistry. (In Press.)
  • WHEATLEY, R. J. and LILLESTOLEN, T. C., 2007. INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY. VOL 26(NUMBER 3), 449-485
  • MUSGRAVE, A., BERGERON, D.E., WHEATLEY, R.J. and WRIGHT, T.G., 2005. Journal of Chemical Physics. 123(20), 204305
  • WHEATLEY, R.J., 2005. Journal of Physical Chemistry B. 109(15), 7463-7467
  • MORADI, M., WHEATLEY, R.J. and AVAZPOUR, A., 2005. Journal of Physics: Condensed Matter. 17(37), 5625-5634
  • WEI, H., LE ROY, R.J., WHEATLEY, R. and MEATH, W.J., 2005. Journal of Chemical Physics. 122(8), 084321
  • MORADI, M., WHEATLEY, R. J. and AVAZPOUR, A., 2005. Physical Review E - Statistical, Nonlinear, and Soft Matter Physics. VOL 72(NUMB 6), 061706
  • BICHOUTSKAIA, E., TULEGENOV, A.S. and WHEATLEY, R.J., 2004. Molecular Physics. 102(6), 567-577
  • NEWTON, D.P., BICHOUTSKAIA, E. and WHEATLEY, R.J., 2004. Chemical Physics Letters. 393(1-3), 70-75
  • HODGES, M. P., BICHOUTSKAIA, E., TULEGENOV, A. S. and WHEATLEY, R. J., 2004. Interantioanal Journal of Quantum Chemistry. 96(6), 537-546
  • WHEATLEY, R. J., TULEGENOV, A. S. and BICHOUTSKAIA, E., 2004. International Reviews in Physical Chemistry. 23(1), 151-185
  • HODGES, M. P., WHEATLEY, R. J., SCHENTER, G. K. and HARVEY, A. H., 2004. Journal of Chemical Physics. VOL 120(PART 2), 710-720
  • VALDERRAMA, E. and WHEATLEY, R. J., 2003. Journal of Computational Chemistry. VOL 24(PART 16), 2075-2082
  • SANZ-GARCIA, A. and WHEATLEY, R. J., 2003. Physical Chemistry Chemical Physics. VOL 5(NUMB 5), 801-807
  • HODGES, M.P., WHEATLEY, R.J. and HARVEY, A.H., 2002. Journal of Chemical Physics. 117(15), 7169-7179
  • HODGES, M. P., WHEATLEY, R. J. and HARVEY, A. H., 2002. Journal of Chemical Physics. VOL 116(PART 4), 1397-1405
  • HODGES, M. P. and WHEATLEY, R. J., 2002. Scaled perturbation theory for weak intermolecular forces: the helium dimer Journal of Molecular Structure. VOL 591(NUMBER 1-3), 67-76
  • DOMENE, C., FOWLER, P.W., WILSON, M., MADDEN, P.A. and WHEATLEY, R.J., 2001. Chemical Physics Letters. VOL 333(NUMBER 5), 403-412
  • HODGES, M. P. and WHEATLEY, R. J., 2001. Journal of Chemical Physics. VOL 114(PART 20), 8836-8843
  • DOMENE, C., FOWLER, P. W., MADDEN, P. A., XU, J., WHEATLEY, R. J. and WILSON, M., 2001. Journal of Physical Chemistry A. VOL 105(PART 16), 4136-4142
  • REID, K. L., WHEATLEY, R. J., HORTON, J. C. and BRYDGES, S. W., 2000. Journal of Chemical Education. VOL 77(PART 3), 407-408
  • HODGES, M. P. and WHEATLEY, R. J., 2000. Chemical Physics Letters. VOL 326(NUMBER 3-4), 263-268
  • HODGES, M. P. and WHEATLEY, R. J., 2000. Physical Chemistry Chemical Physics. VOL 2(NUMB 8), 1631-1638
  • WHEATLEY, R. J., 1999. Molecular Physics. VOL 96(NUMBER 12), 1805-1812
  • WHEATLEY, R. J., SAIJA, F. and GIAQUINTA, P. V., 1998. Molecular Physics. VOL 94(NUMBER 5), 877-879
  • BUCK, U., SIEBERS, J.-G. and WHEATLEY, R. J., 1998. Journal of Chemical Physics. VOL 108(NUMBER 1), 20-32
  • WHEATLEY, R. J., 1998. Molecular Physics. VOL 93(NUMBER 6), 965-970
  • NOBELI, I., PRICE, S. L. and WHEATLEY, R. J., 1998. Molecular Physics. VOL 95(NUMBER 3), 525-538
  • WHEATLEY, R. J., 1998. Chemical Physics Letters. VOL 294(ISSUE 6), 487-492
  • WHEATLEY, R. J., 1998. Molecular Physics. VOL 93(NUMBER 4), 675-680
  • BEU, T. A., BUCK, U., ETTISCHER, I., HOBEIN, M., SIEBERS, J. G. and WHEATLEY, R. J., 1997. Journal of Chemical Physics. VOL 106(NUMBER 17), 6806-6812
  • BEU, T. A., BUCK, U., SIEBERS, J. G. and WHEATLEY, R. J., 1997. Journal of Chemical Physics. VOL 106(NUMBER 17), 6795-6805
  • HUTSON, J. M., ERNESTI, A., LAW, M. M., ROCHE, C. F. and WHEATLEY, R. J., 1996. Journal of Chemical Physics. VOL 105(NUMBER 20), 9130-9140
  • WHEATLEY, R. J., 1996. Molecular Physics. VOL 87(NUMBER 5), 1083-1116
  • WHEATLEY, R. J. and HUTSON, J. M., 1995. Molecular Physics. VOL 84(NUMBER 5), 879
  • WHEATLEY, R. J., 1995. Molecular Physics. VOL 84(NUMBER 5), 899
  • WHEATLEY, R. J., 1995. Molecular Physics. VOL 86(NUMBER 3), 443

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