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Richard J. Wheatley, Ph.D - Publications

Affiliations: 
Chemistry University of Nottingham, Nottingham, England, United Kingdom 
Area:
Computational chemistry
Website:
http://www.nottingham.ac.uk/chemistry/people/richard.wheatley
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73 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Wheatley RJ, Garberoglio G, Harvey AH. Four-Body Nonadditive Potential Energy Surface and the Fourth Virial Coefficient of Helium. Journal of Chemical and Engineering Data. 68: 3257-3264. PMID 38115915 DOI: 10.1021/acs.jced.3c00578  0.348
2020 Wheatley RJ, Schultz AJ, Do H, Gokul N, Kofke DA. Cluster integrals and virial coefficients for realistic molecular models. Physical Review. E. 101: 051301. PMID 32575236 DOI: 10.1103/Physreve.101.051301  0.362
2018 Uteva E, Graham RS, Wilkinson RD, Wheatley RJ. Active learning in Gaussian process interpolation of potential energy surfaces. The Journal of Chemical Physics. 149: 174114. PMID 30408987 DOI: 10.1063/1.5051772  0.314
2017 Uteva E, Graham RS, Wilkinson RD, Wheatley RJ. Interpolation of intermolecular potentials using Gaussian processes. The Journal of Chemical Physics. 147: 161706. PMID 29096507 DOI: 10.1063/1.4986489  0.398
2017 Tailor PM, Wheatley RJ, Besley NA. An empirical force field for the simulation of the vibrational spectroscopy of carbon nanomaterials Carbon. 113: 299-308. DOI: 10.1016/J.Carbon.2016.11.059  0.331
2016 Wheatley RJ, Harvey AH. Erratum: "Intermolecular potential energy surface and second virial coefficients for the water-CO2 dimer" [J. Chem. Phys. 134, 134309 (2011)]. The Journal of Chemical Physics. 145: 189901. PMID 27846683 DOI: 10.1063/1.4967488  0.367
2016 Do H, Wheatley RJ. Reverse energy partitioning-An efficient algorithm for computing the density of states, partition functions, and free energy of solids. The Journal of Chemical Physics. 145: 084116. PMID 27586913 DOI: 10.1063/1.4961386  0.417
2016 Do H, Feng C, Schultz AJ, Kofke DA, Wheatley RJ. Calculation of high-order virial coefficients for the square-well potential. Physical Review. E. 94: 013301. PMID 27575230 DOI: 10.1103/Physreve.94.013301  0.363
2016 Cresswell AJ, Wheatley RJ, Wilkinson RD, Graham RS. Molecular simulation of the thermophysical properties and phase behaviour of impure CO2 relevant to CCS. Faraday Discussions. PMID 27471835 DOI: 10.1039/C6Fd00026F  0.365
2016 Qu L, Choy KL, Wheatley R. An Atomistic-Scale Study for Thermal Conductivity and Thermochemical Compatibility in (DyY)Zr2O7 Combining an Experimental Approach with Theoretical Calculation. Scientific Reports. 6: 21232. PMID 26888438 DOI: 10.1038/Srep21232  0.317
2016 Qu L, Choy K, Wheatley R. Theoretical and experimental studies of doping effects on thermodynamic properties of (Dy, Y)-ZrO2 Acta Materialia. 114: 7-14. DOI: 10.1016/J.Actamat.2016.04.007  0.303
2013 Do H, Wheatley RJ. Density of States Partitioning Method for Calculating the Free Energy of Solids. Journal of Chemical Theory and Computation. 9: 165-71. PMID 26589019 DOI: 10.1021/Ct3007056  0.451
2013 Wheatley RJ. Calculation of high-order virial coefficients with applications to hard and soft spheres. Physical Review Letters. 110: 200601. PMID 25167391 DOI: 10.1103/Physrevlett.110.200601  0.354
2013 Do H, Wheatley RJ. Density of states partitioning method for calculating the free energy of solids Journal of Chemical Theory and Computation. 9: 165-171. DOI: 10.1021/ct3007056  0.318
2012 Do H, Hirst JD, Wheatley RJ. Calculation of partition functions and free energies of a binary mixture using the energy partitioning method: application to carbon dioxide and methane. The Journal of Physical Chemistry. B. 116: 4535-42. PMID 22420825 DOI: 10.1021/Jp212168F  0.402
2012 Wheatley RJ, Gopal AA. Covalent bond orders and atomic anisotropies from iterated stockholder atoms. Physical Chemistry Chemical Physics : Pccp. 14: 2087-91. PMID 22231662 DOI: 10.1039/C2Cp23504H  0.359
2011 Do H, Hirst JD, Wheatley RJ. Rapid calculation of partition functions and free energies of fluids. The Journal of Chemical Physics. 135: 174105. PMID 22070290 DOI: 10.1063/1.3656296  0.427
2011 Wheatley RJ, Harvey AH. Intermolecular potential energy surface and second virial coefficients for the water-CO2 dimer. The Journal of Chemical Physics. 134: 134309. PMID 21476757 DOI: 10.1063/1.3574345  0.38
2011 Oakley MT, Do H, Hirst JD, Wheatley RJ. First principles predictions of thermophysical properties of refrigerant mixtures. The Journal of Chemical Physics. 134: 114518. PMID 21428643 DOI: 10.1063/1.3567308  0.413
2010 Do H, Wheatley RJ, Hirst JD. Microscopic structure of liquid 1-1-1-2-tetrafluoroethane (R134a) from Monte Carlo simulation. Physical Chemistry Chemical Physics : Pccp. 12: 13266-72. PMID 20830386 DOI: 10.1039/C0Cp00620C  0.335
2010 Oakley MT, Do H, Wheatley RJ. First principles models of the interactions of methane and carbon dioxide Fluid Phase Equilibria. 290: 48-54. DOI: 10.1016/J.Fluid.2009.11.011  0.41
2009 Wheatley RJ, Harvey AH. Intermolecular potential energy surface and second virial coefficients for the nonrigid water-CO dimer. The Journal of Chemical Physics. 131: 154305. PMID 20568862 DOI: 10.1063/1.3244594  0.413
2009 Lillestolen TC, Wheatley RJ. Atomic charge densities generated using an iterative stockholder procedure. The Journal of Chemical Physics. 131: 144101. PMID 19831427 DOI: 10.1063/1.3243863  0.378
2009 Oakley MT, Wheatley RJ. Additive and nonadditive models of vapor-liquid equilibrium in CO2 from first principles. The Journal of Chemical Physics. 130: 034110. PMID 19173513 DOI: 10.1063/1.3059008  0.413
2009 Tulegenov AS, Wheatley RJ, Nauryzbaev MK. Intermolecular potential and ab initio spectroscopy of the Ne-HF complex Chemical Physics Letters. 468: 290-293. DOI: 10.1016/J.Cplett.2008.12.022  0.448
2008 Lillestolen TC, Wheatley RJ. Redefining the atom: atomic charge densities produced by an iterative stockholder approach. Chemical Communications (Cambridge, England). 5909-11. PMID 19030535 DOI: 10.1039/B812691G  0.338
2008 Wheatley RJ. Time-dependent coupled-cluster calculations of polarizabilities and dispersion energy coefficients. Journal of Computational Chemistry. 29: 445-50. PMID 17639500 DOI: 10.1002/Jcc.20801  0.393
2008 Wheatley RJ, Lillestolen TC. Local polarizabilities and dispersion energy coefficients Molecular Physics. 106: 1545-1556. DOI: 10.1080/00268970802158270  0.471
2007 Viel A, Whaley KB, Wheatley RJ. Blueshift and intramolecular tunneling of NH3 umbrella mode in 4He n clusters. The Journal of Chemical Physics. 127: 194303. PMID 18035879 DOI: 10.1063/1.2787004  0.374
2007 Lillestolen TC, Wheatley RJ. First-principles calculation of local atomic polarizabilities. The Journal of Physical Chemistry. A. 111: 11141-6. PMID 17918806 DOI: 10.1021/Jp073151Y  0.424
2007 Wheatley RJ, Harvey AH. The water-oxygen dimer: first-principles calculation of an extrapolated potential energy surface and second virial coefficients. The Journal of Chemical Physics. 127: 074303. PMID 17718609 DOI: 10.1063/1.2756524  0.467
2007 Tulegenov AS, Wheatley RJ, Hodges MP, Harvey AH. Intermolecular potential and second virial coefficient of the water-nitrogen complex. The Journal of Chemical Physics. 126: 094305. PMID 17362107 DOI: 10.1063/1.2446843  0.369
2007 Wheatley RJ, Lillestolen TC. Calculating intermolecular potentials with SIMPER: The water-nitrogen and water-oxygen interactions, dispersion energy coefficients, and preliminary results for larger molecules International Reviews in Physical Chemistry. 26: 449-485. DOI: 10.1080/01442350701371539  0.456
2005 Moradi M, Wheatley RJ, Avazpour A. Density profile and order parameter of a hard ellipsoidal fluid confined to a slit. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 17: 5625-5634. PMID 32397036 DOI: 10.1088/0953-8984/17/37/001  0.362
2005 Moradi M, Wheatley RJ, Avazpour A. Density functional theory of liquid crystals and surface anchoring. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 72: 061706. PMID 16485963 DOI: 10.1103/Physreve.72.061706  0.402
2005 Musgrave A, Bergeron DE, Wheatley RJ, Wright TG. Electronic spectroscopy of the deuterated isotopomers of the NO.methane molecular complex. The Journal of Chemical Physics. 123: 204305. PMID 16351254 DOI: 10.1063/1.2125748  0.309
2005 Wei H, Le Roy RJ, Wheatley R, Meath WJ. A reliable new three-dimensional potential energy surface for H(2)-Kr. The Journal of Chemical Physics. 122: 84321. PMID 15836053 DOI: 10.1063/1.1850462  0.434
2004 Hodges MP, Wheatley RJ, Schenter GK, Harvey AH. Intermolecular potential and second virial coefficient of the water-hydrogen complex. The Journal of Chemical Physics. 120: 710-20. PMID 15267906 DOI: 10.1063/1.1630960  0.433
2004 Wheatley RJ, Tulegenov AS, Bichoutskaia E. Intermolecular potentials from supermolecule and monomer calculations International Reviews in Physical Chemistry. 23: 151-185. DOI: 10.1080/014423504200207772  0.479
2004 Bichoutskaia E, Tulegenov AS, Wheatley RJ. Intermolecular potential energy extrapolation method for weakly bound systems: Ar2, Ar-H2 and Ar-HF dimers Molecular Physics. 102: 567-577. DOI: 10.1080/00268970410001683852  0.45
2004 Newton DP, Bichoutskaia E, Wheatley RJ. Ab initio spectroscopy of Van der Waals molecules: A comparison of three different theoretical methods applied to NeHF and NeDF Chemical Physics Letters. 393: 70-75. DOI: 10.1016/J.Cplett.2004.06.018  0.414
2004 Hodges MP, Bichoutskaia E, Tulegenov AS, Wheatley RJ. Extrapolation methods and scaled perturbation theory for determining intermolecular potential energy surfaces International Journal of Quantum Chemistry. 96: 537-546. DOI: 10.1002/Qua.10747  0.434
2003 Valderrama E, Wheatley RJ. An environmental pseudopotential approach to molecular interactions: Implementation in MOLPRO. Journal of Computational Chemistry. 24: 2075-82. PMID 14531060 DOI: 10.1002/Jcc.10353  0.418
2003 Sanz-Garcia A, Wheatley RJ. Atomic representation of the dispersion interaction energy Physical Chemistry Chemical Physics. 5: 801-807. DOI: 10.1039/B211731M  0.453
2002 Bichoutskaia E, Hodges MP, Wheatley RJ. Extrapolation of intermolecular interaction energies in weakly bound Van der Waals complexes Journal of Computational Methods in Sciences and Engineering. 2: 391-397. DOI: 10.3233/Jcm-2002-23-413  0.357
2002 Hodges MP, Wheatley RJ, Harvey AH. Intermolecular potentials and second virial coefficients of the water-neon and water-argon complexes Journal of Chemical Physics. 117: 7169-7179. DOI: 10.1063/1.1504703  0.417
2002 Hodges MP, Wheatley RJ. Scaled perturbation theory for weak intermolecular forces: The helium dimer Journal of Molecular Structure: Theochem. 591: 67-76. DOI: 10.1016/S0166-1280(02)00211-7  0.451
2001 Hodges MP, Wheatley RJ. Intermolecular potential for the interaction of helium with ammonia Journal of Chemical Physics. 114: 8836-8843. DOI: 10.1063/1.1367379  0.468
2001 Domene C, Fowler PW, Madden PA, Xu J, Wheatley RJ, Wilson M. Short-Range Contributions to the Polarization of Cations Journal of Physical Chemistry A. 105: 4136-4142. DOI: 10.1021/Jp004173M  0.358
2001 Domene C, Fowler PW, Wilson M, Madden PA, Wheatley RJ. Overlap-model and ab initio cluster calculations of ion properties in distorted environments Chemical Physics Letters. 333: 403-412. DOI: 10.1016/S0009-2614(00)01389-0  0.42
2000 Hodges MP, Wheatley RJ. Flexible multipole models for hydrogen fluoride Physical Chemistry Chemical Physics. 2: 1631-1638. DOI: 10.1039/A910293K  0.422
2000 Hodges MP, Wheatley RJ. Application of the overlap model to calculating correlated exchange energies Chemical Physics Letters. 326: 263-268. DOI: 10.1016/S0009-2614(00)00752-1  0.455
1999 Wheatley RJ. The sixth virial coefficient of hard disc mixtures Molecular Physics. 96: 1805-1811. DOI: 10.1080/00268979909483124  0.376
1999 Domene C, Fowler PW, Madden PA, Wilson M, Wheatley RJ. Overlap model and ab initio cluster calculations of polarisabilities of ions in solids Chemical Physics Letters. 314: 158-167. DOI: 10.1016/S0009-2614(99)01167-7  0.35
1998 NOBELI I, PRICE SL, WHEATLEY RJ. Use of molecular overlap to predict intermolecular repulsion in N ··· H—O hydrogen bonds Molecular Physics. 95: 525-537. DOI: 10.1080/00268979809483187  0.548
1998 Wheatley RJ. Phase diagrams for hard disc mixtures Molecular Physics. 93: 965-969. DOI: 10.1080/00268979809482283  0.312
1998 Buck U, Siebers JG, Wheatley RJ. Structure and vibrational spectra of methanol clusters from a new potential model Journal of Chemical Physics. 108: 20-32. DOI: 10.1063/1.475361  0.395
1998 Wheatley RJ. An overlap model for exchange-induction: Application to alkali halides Chemical Physics Letters. 294: 487-492. DOI: 10.1016/S0009-2614(98)00882-3  0.406
1997 Beu TA, Buck U, Ettischer I, Hobein M, Siebers JG, Wheatley RJ. Vibrational predissociation spectra of size selected hydrazine clusters: Experiment and calculations Journal of Chemical Physics. 106: 6806-6812. DOI: 10.1063/1.473707  0.36
1997 Beu TA, Buck U, Siebers JG, Wheatley RJ. A new intermolecular potential for hydrazine clusters: Structures and spectra Journal of Chemical Physics. 106: 6795-6805. DOI: 10.1063/1.473706  0.397
1996 Wheatley RJ. The solvation of sodium ions in water clusters: Intermolecular potentials for Na+-H2O and H2O-H2O Molecular Physics. 87: 1083-1116. DOI: 10.1080/00268979600100751  0.428
1996 Hutson JM, Ernesti A, Law MM, Roche CF, Wheatley RJ. The intermolecular potential energy surface for CO2-Ar: Fitting to high-resolution spectroscopy of Van der Waals complexes and second virial coefficients Journal of Chemical Physics. 105: 9130-9140. DOI: 10.1063/1.472747  0.462
1996 Bissonnette C, Chuaqui CE, Crowell KG, Le Roy RJ, Wheatley RJ, Meath WJ. A reliable new potential energy surface for H2-Ar Journal of Chemical Physics. 105: 2639-2653. DOI: 10.1063/1.472127  0.391
1995 Wheatley R. First-order Coulomb interaction energies for atoms and diatomic molecules Molecular Physics. 86: 443-465. DOI: 10.1080/00268979500102121  0.445
1995 Wheatley RJ. The non-additive exchange energies of H3and He3 Molecular Physics. 84: 899-910. DOI: 10.1080/00268979500100631  0.448
1995 Wheatley RJ, Hutson JM. A systematic model potential for Li+-H2O Molecular Physics. 84: 879-898. DOI: 10.1080/00268979500100621  0.463
1994 Wheatley RJ, Mitchell JBO. Gaussian multipoles in practice: Electrostatic energies for intermolecular potentials Journal of Computational Chemistry. 15: 1187-1198. DOI: 10.1002/Jcc.540151102  0.487
1993 Wheatley RJ, Meath WJ. Dispersion energy damping functions, and their relative scale with interatomic separation, for (H, He, Li)-(H, He, Li) interactions Molecular Physics. 80: 25-54. DOI: 10.1080/00268979300102051  0.363
1993 Wheatley RJ. Gaussian multipole functions for describing molecular charge distributions Molecular Physics. 79: 597-610. DOI: 10.1080/00268979300101481  0.327
1993 Wheatley RJ, Meath WJ. On the relationship between first-order exchange and coulomb interaction energies for closed shell atoms and molecules Molecular Physics. 79: 253-275. DOI: 10.1080/00268979300101201  0.306
1993 Wheatley RJ. A new distributed multipole procedure for linear molecules Chemical Physics Letters. 208: 159-166. DOI: 10.1016/0009-2614(93)89055-M  0.333
1990 Wheatley RJ, Price SL. A systematic intermolecular potential method applied to chlorine Molecular Physics. 71: 1381-1404. DOI: 10.1080/00268979000102551  0.593
1990 Wheatley RJ, Price SL. An overlap model for estimating the anisotropy of repulsion Molecular Physics. 69: 507-533. DOI: 10.1080/00268979000100371  0.592
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