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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