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Anthony J. Stone, Ph.D - Publications

Chemistry University of Cambridge, Cambridge, England, United Kingdom 
Computational chemistry

95 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
2018 Misquitta AJ, Stone AJ. ISA-Pol: distributed polarizabilities and dispersion models from a basis-space implementation of the iterated stockholder atoms procedure Theoretical Chemistry Accounts. 137. DOI: 10.1007/S00214-018-2371-4  0.39
2017 Stone AJ, Szalewicz K. Reply to "Comment on: 'Natural Bond Orbitals and the Nature of the Hydrogen Bond' ". The Journal of Physical Chemistry. A. PMID 29211474 DOI: 10.1021/Acs.Jpca.7B09307  0.336
2017 Stone AJ. Natural Bond Orbitals and the Nature of the Hydrogen Bond. The Journal of Physical Chemistry. A. PMID 28151685 DOI: 10.1021/Acs.Jpca.6B12930  0.352
2017 LYNDEN-BELL RM, STONE AJ. A model with charges and polarizability for CS2 in an ionic liquid Journal of Chemical Sciences. 129: 883-890. DOI: 10.1007/S12039-017-1243-0  0.311
2016 Misquitta AJ, Stone AJ. Ab initio atom-atom potentials using CamCASP: Theory and application to many-body models for the pyridine dimer. Journal of Chemical Theory and Computation. PMID 27467814 DOI: 10.1021/Acs.Jctc.5B01241  0.405
2016 Van Vleet MJ, Misquitta AJ, Stone AJ, Schmidt JR. Beyond Born-Mayer: Improved models for short-range repulsion in ab initio force fields. Journal of Chemical Theory and Computation. PMID 27337546 DOI: 10.1021/Acs.Jctc.6B00209  0.384
2015 Xue L, Tamas G, Matthews RP, Stone AJ, Hunt PA, Quitevis EL, Lynden-Bell RM. An OHD-RIKES and simulation study comparing a benzylmethylimidazolium ionic liquid with an equimolar mixture of dimethylimidazolium and benzene. Physical Chemistry Chemical Physics : Pccp. 17: 9973-83. PMID 25783621 DOI: 10.1039/C5Cp00550G  0.306
2014 Misquitta AJ, Stone AJ, Fazeli F. Distributed Multipoles from a Robust Basis-Space Implementation of the Iterated Stockholder Atoms Procedure. Journal of Chemical Theory and Computation. 10: 5405-18. PMID 26583224 DOI: 10.1021/Ct5008444  0.344
2013 Stone AJ. Are halogen bonded structures electrostatically driven? Journal of the American Chemical Society. 135: 7005-9. PMID 23581907 DOI: 10.1021/Ja401420W  0.357
2011 Stone AJ. Electrostatic damping functions and the penetration energy. The Journal of Physical Chemistry. A. 115: 7017-27. PMID 21619003 DOI: 10.1021/Jp112251Z  0.351
2010 Misquitta AJ, Spencer J, Stone AJ, Alavi A. Dispersion interactions between semiconducting wires Physical Review B - Condensed Matter and Materials Physics. 82. DOI: 10.1103/Physrevb.82.075312  0.318
2009 Stone AJ, Misquitta AJ. Charge-transfer in Symmetry-Adapted Perturbation Theory Chemical Physics Letters. 473: 201-205. DOI: 10.1016/J.Cplett.2009.03.073  0.388
2008 Welch GW, Karamertzanis PG, Misquitta AJ, Stone AJ, Price SL. Is the Induction Energy Important for Modeling Organic Crystals? Journal of Chemical Theory and Computation. 4: 522-32. PMID 26620792 DOI: 10.1021/Ct700270D  0.551
2008 Misquitta AJ, Stone AJ, Price SL. Accurate Induction Energies for Small Organic Molecules. 2. Development and Testing of Distributed Polarizability Models against SAPT(DFT) Energies. Journal of Chemical Theory and Computation. 4: 19-32. PMID 26619976 DOI: 10.1021/Ct700105F  0.578
2008 Misquitta AJ, Stone AJ. Accurate Induction Energies for Small Organic Molecules:  1. Theory. Journal of Chemical Theory and Computation. 4: 7-18. PMID 26619975 DOI: 10.1021/Ct700104T  0.422
2008 Misquitta AJ, Stone AJ. Dispersion energies for small organic molecules: First row atoms Molecular Physics. 106: 1631-1643. DOI: 10.1080/00268970802258617  0.428
2008 Misquitta AJ, Welch GWA, Stone AJ, Price SL. A first principles prediction of the crystal structure of C6 Br2 ClFH2 Chemical Physics Letters. 456: 105-109. DOI: 10.1016/J.Cplett.2008.02.113  0.56
2007 Stone AJ, Misquitta AJ. Atom-atom potentials from ab initio calculations International Reviews in Physical Chemistry. 26: 193-222. DOI: 10.1080/01442350601081931  0.397
2006 Misquitta AJ, Stone AJ. Distributed polarizabilities obtained using a constrained density-fitting algorithm. The Journal of Chemical Physics. 124: 024111. PMID 16422575 DOI: 10.1063/1.2150828  0.35
2005 Stone AJ. Distributed Multipole Analysis:  Stability for Large Basis Sets. Journal of Chemical Theory and Computation. 1: 1128-32. PMID 26631656 DOI: 10.1021/Ct050190+  0.371
2004 Nutt DR, Stone AJ. Ice nucleation on a model hexagonal surface. Langmuir : the Acs Journal of Surfaces and Colloids. 20: 8715-20. PMID 15379497 DOI: 10.1021/La048958L  0.302
2004 Williams GJ, Stone AJ. Transferable polarizabilities for the alkanes Molecular Physics. 102: 985-991. DOI: 10.1080/00268970410001723000  0.355
2003 Williams GJ, Stone AJ. Distributed dispersion: A new approach Journal of Chemical Physics. 119: 4620-4628. DOI: 10.1063/1.1594722  0.325
2002 Nutt DR, Stone AJ. Adsorption of water on the BaF2(111) surface Journal of Chemical Physics. 117: 800-807. DOI: 10.1063/1.1484377  0.304
2000 Hodges MP, Stone AJ. A new representation of the dispersion interaction Molecular Physics. 98: 275-286. DOI: 10.1080/00268970009483291  0.363
2000 Engkvist O, Price SL, Stone AJ. Developments in computational studies of crystallization and morphology applied to urea Physical Chemistry Chemical Physics. 2: 3017-3027. DOI: 10.1039/A910352J  0.56
2000 Stone AJ, Tantirungrotechai Y, Buckingham AD. The dielectric virial coefficient and model intermolecular potentials Physical Chemistry Chemical Physics. 2: 429-434. DOI: 10.1039/A905990C  0.312
1999 Engkvist O, Stone AJ. Adsorption of water on NaCl(001). I. Intermolecular potentials and low temperature structures The Journal of Chemical Physics. 110: 12089-12096. DOI: 10.1063/1.479144  0.357
1999 Hodges MP, Stone AJ. Modeling small hydronium–water clusters Journal of Chemical Physics. 110: 6766-6772. DOI: 10.1063/1.478580  0.373
1999 Engkvist O, Stone AJ. Adsorption of water on the MgO(001) surface Surface Science. 437: 239-248. DOI: 10.1016/S0039-6028(99)00730-X  0.348
1998 Millot C, Soetens JC, Martins Costa MTC, Hodges MP, Stone AJ. Revised anisotropic site potentials for the water dimer and calculated properties Journal of Physical Chemistry A. 102: 754-770. DOI: 10.1021/Jp972578+  0.411
1998 Hodges MP, Stone AJ, Lago EC. Analytical potentials for HF dimer and larger HF clusters from ab initio calculations Journal of Physical Chemistry A. 102: 2455-2465. DOI: 10.1021/Jp972148J  0.423
1998 Meredith AW, Stone AJ. An ab initio and diffusion monte carlo study of the potential energy surface of the CO dimer Journal of Physical Chemistry A. 102: 434-445. DOI: 10.1021/Jp972114B  0.407
1997 Stone AJ, Buckingham AD, Fowler PW. Comment on “Structure and spectroscopy of (HCN)n clusters: Cooperative and electronic delocalization effects in C–H⋯N hydrogen bonding” [J. Chem. Phys.103, 333 (1995)] The Journal of Chemical Physics. 107: 1030-1031. DOI: 10.1063/1.474471  0.332
1997 Hodges MP, Stone AJ, Xantheas SS. Contribution of many-body terms to the energy for small water clusters: A comparison of ab initio calculations and accurate model potentials Journal of Physical Chemistry A. 101: 9163-9168. DOI: 10.1021/Jp9716851  0.412
1996 Stone AJ, Hättig C, Jansen G, Ángyán JG. Transferability of topologically partitioned polarizabilities: The case of n-alkanes Molecular Physics. 89: 595-605. DOI: 10.1080/002689796173930  0.35
1996 Berg O, Ewing GE, Meredith AW, Stone AJ. An amorphous monolayer: Infrared spectroscopic and theoretical studies of so2 on NaCl (100) Journal of Chemical Physics. 104: 6843-6855. DOI: 10.1063/1.471351  0.329
1996 Meredith AW, Stone AJ. A perturbation theory study of adlayer CO on NaCl(100) The Journal of Chemical Physics. 104: 3058-3070. DOI: 10.1063/1.471072  0.411
1996 Koch U, Stone AJ. Conformational dependence of the molecular charge distribution and its influence on intermolecular interactions Journal of the Chemical Society - Faraday Transactions. 92: 1701-1708. DOI: 10.1039/Ft9969201701  0.396
1996 Lommerse JPM, Stone AJ, Taylor R, Allen FH. The nature and geometry of intermolecular interactions between halogens and oxygen or nitrogen Journal of the American Chemical Society. 118: 3108-3116. DOI: 10.1021/Ja953281X  0.367
1995 Wales DJ, Popelier PLA, Stone AJ. Potential energy surfaces of van der Waals complexes of water and hydrogen halides modeled using distributed multipoles The Journal of Chemical Physics. 102: 5551-5565. DOI: 10.1063/1.469284  0.575
1995 Wales DJ, Stone AJ, Popelier PLA. Potential energy surfaces of several van der Waals complexes modelled using distributed multipoles Chemical Physics Letters. 240: 89-96. DOI: 10.1016/0009-2614(95)00497-R  0.557
1995 Koch U, Popelier PLA, Stone AJ. Conformational dependence of atomic multipole moments Chemical Physics Letters. 238: 253-260. DOI: 10.1016/0009-2614(95)00389-L  0.383
1994 Ruth Le Sueur C, Stone AJ. Localization methods for distributed polarizabilities Molecular Physics. 83: 293-307. DOI: 10.1080/00268979400101261  0.317
1994 Popelier P, Stone A. Formulae for the first and second derivatives of anisotropie potentials with respect to geometrical parameters Molecular Physics. 82: 411-425. DOI: 10.1080/00268979400100314  0.34
1994 Popelier PLA, Stone AJ, Wales DJ. Topography of potential-energy surfaces for Van der Waals complexes Faraday Discussions. 97: 243-264. DOI: 10.1039/Fd9949700243  0.533
1994 Stone AJ, Tong C-. Anisotropy of atom-atom repulsions Journal of Computational Chemistry. 15: 1377-1392. DOI: 10.1002/Jcc.540151208  0.328
1993 Ruth Le Sueur C, Stone AJ. Practical schemes for distributed polarizabilities Molecular Physics. 78: 1267-1291. DOI: 10.1080/00268979300100841  0.305
1993 Picaud S, Hoang P, Girardet C, Meredith A, Stone A. Theoretical study of the monolayer structures of CO adsorbed on NaCl(100) Surface Science. 294: 149-160. DOI: 10.1016/0039-6028(93)90168-J  0.372
1993 Stone AJ. Computation of charge-transfer energies by perturbation theory Chemical Physics Letters. 211: 101-109. DOI: 10.1016/0009-2614(93)80058-W  0.343
1992 Rodger PM, Stone AJ, Tildesley DJ. Anisotropic site-site potentials in molecular dynamics Molecular Simulation. 8: 145-164. DOI: 10.1080/08927029208022473  0.312
1992 McDowell SAC, Le Sueur CR, Buckingham AD, Stone AJ. Using monomer properties to obtain integrated intensities for vibrational transitions of van der waals complexes Molecular Physics. 77: 823-835. DOI: 10.1080/00268979200102801  0.355
1992 Millot C, Stone AJ. Towards an accurate intermolecular potential for water Molecular Physics. 77: 439-462. DOI: 10.1080/00268979200102541  0.406
1992 Bone RGA, Le Sueur CR, Amos RD, Stone AJ. Stationary points on the potential energy surfaces of (SO2) 2 and (SO2)3 The Journal of Chemical Physics. 96: 8390-8410. DOI: 10.1063/1.462292  0.398
1992 Price SL, Stone AJ. Electrostatic models for polypeptides: Can we assume transferability? Journal of the Chemical Society, Faraday Transactions. 88: 1755-1763. DOI: 10.1039/Ft9928801755  0.576
1991 Bone RGA, Rowlands TW, Handy NC, Stone AJ. Transition states from molecular symmetry groups: Analysis of non-rigid acetylene trimer Molecular Physics. 72: 33-73. DOI: 10.1080/00268979100100021  0.336
1991 Stone A. The calculation of intermolecular potentials Journal De Chimie Physique. 88: 2517-2517. DOI: 10.1063/1.41356  0.387
1991 Le Sueur CR, Stone AJ, Fowler PW. Induced dipole moments in acetylene complexes Journal of Physical Chemistry. 95: 3519-3522. DOI: 10.1021/J100162A017  0.352
1989 Wales DJ, Stone AJ. Bonding in transition-metal clusters Inorganic Chemistry. 28: 3120-3127. DOI: 10.1021/Ic00315A011  0.43
1989 Stone AJ. Assessment of multipolar approximations to the induction energy Chemical Physics Letters. 155: 111-118. DOI: 10.1016/S0009-2614(89)87369-5  0.401
1989 Stone AJ. The induction energy of an assembly of polarizable molecules Chemical Physics Letters. 155: 102-110. DOI: 10.1016/S0009-2614(89)87368-3  0.389
1989 Stone A, Tong C. Local and non-local dispersion models Chemical Physics. 137: 121-135. DOI: 10.1016/0301-0104(89)87098-3  0.314
1988 Mark Rodger P, Stone AJ, Tildesley DJ. The intermolecular potential of chlorine a three phase study Molecular Physics. 63: 173-188. DOI: 10.1080/00268978800100151  0.332
1988 Stone AJ, Price SL. Some new ideas in the theory of intermolecular forces: anisotropic atom-atom potentials The Journal of Physical Chemistry. 92: 3325-3335. DOI: 10.1021/J100323A006  0.535
1988 Rodger PM, Stone AJ, Tildesley DJ. Intermolecular interactions in halogens: Bromine and iodine Chemical Physics Letters. 145: 365-370. DOI: 10.1016/0009-2614(88)80191-X  0.341
1987 Stone AJ, Wales DJ. A new structural tensor surface harmonic bonding theory Molecular Physics. 61: 747-765. DOI: 10.1080/00268978700101431  0.528
1987 Price SL, Stone AJ. The electrostatic interactions in van der Waals complexes involving aromatic molecules The Journal of Chemical Physics. 86: 2859-2868. DOI: 10.1063/1.452037  0.601
1987 Rodger PM, Stone AJ, Tildesley DJ. Atomic anisotropy and the structure of liquid chlorine Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics. 83: 1689-1702. DOI: 10.1039/F29878301689  0.328
1987 Wales DJ, Stone AJ. Theoretical study of rearrangements in boranes Inorganic Chemistry. 26: 3845-3850. DOI: 10.1021/Ic00270A006  0.452
1986 Buckingham AD, Fowler PW, Stone AJ. Electrostatic predictions of shapes and properties of van der waals molecules International Reviews in Physical Chemistry. 5: 107-114. DOI: 10.1080/01442358609353370  0.358
1986 Stone A, Wales D. Theoretical studies of icosahedral C60 and some related species Chemical Physics Letters. 128: 501-503. DOI: 10.1016/0009-2614(86)80661-3  0.447
1986 Hurst GJB, Fowler PW, Stone AJ, Buckingham AD. Intermolecular forces in van der waals dimers International Journal of Quantum Chemistry. 29: 1223-1239. DOI: 10.1002/Qua.560290520  0.392
1985 Stone AJ, Alderton M. Distributed multipole analysis methods and applications Molecular Physics. 56: 1047-1064. DOI: 10.1080/00268970110089432  0.317
1984 Price SL, Stone AJ. A new scheme for modeling intermolecular forces in crystal structures: a six-site transferable potential scheme for the azabenzene molecules Acta Crystallographica Section a Foundations of Crystallography. 40: C111-C111. DOI: 10.1107/S0108767384096598  0.452
1984 Hayes IC, Hurst GJB, Stone AJ. Intermolecular perturbation theory applications to HeBe, ArHF, ArHCl and NeH2 Molecular Physics. 53: 107-127. DOI: 10.1080/00268978400102161  0.387
1984 Hayes IC, Stone AJ. An intermolecular perturbation theory for the region of moderate overlap Molecular Physics. 53: 83-105. DOI: 10.1080/00268978400102151  0.378
1984 Price SL, Stone AJ, Alderton M. Explicit formulae for the electrostatic energy, forces and torques between a pair of molecules of arbitrary symmetry Molecular Physics. 52: 987-1001. DOI: 10.1080/00268978400101721  0.556
1984 Price SL, Stone AJ. A six-site intermolecular potential scheme for the azabenzene molecules, derived by crystal structure analysis Molecular Physics. 51: 569-583. DOI: 10.1080/00268978400100401  0.547
1984 Stone A, Tough R. Spherical tensor theory of long-range intermolecular forces Chemical Physics Letters. 110: 123-129. DOI: 10.1016/0009-2614(84)80160-8  0.384
1983 Price SL, Stone AJ. A distributed multipole analysis of the charge densities of the azabenzene molecules Chemical Physics Letters. 98: 419-423. DOI: 10.1016/0009-2614(83)80079-7  0.531
1982 Price SL, Stone AJ. The anisotropy of the C12-C12 pair potential as shown by the crystal structure evidence for intermolecular bonding or lone pair effects? Molecular Physics. 47: 1457-1470. DOI: 10.1080/00268978200101092  0.569
1982 Stone AJ, Hayes IC. Intermolecular perturbation theory for Van der Waals molecules Faraday Discussions of the Chemical Society. 73: 19-31. DOI: 10.1039/Dc9827300019  0.403
1981 Stone A. Distributed multipole analysis, or how to describe a molecular charge distribution Chemical Physics Letters. 83: 233-239. DOI: 10.1016/0009-2614(81)85452-8  0.31
1980 Stone AJ. A new approach to bonding in transition metal clusters theory Molecular Physics. 41: 1339-1354. DOI: 10.1080/00268978000103581  0.37
1980 Price SL, Stone AJ. Evaluation of anisotropic model intermolecular pair potentials using an ab initio SCF-CI surface Molecular Physics. 40: 805-822. DOI: 10.1080/00268978000101901  0.558
1980 Stone A. Simple qualitative molecular orbital theory Nature. 283: 413. DOI: 10.1038/283413B0  0.323
1979 Price SL, Stone AJ. Correction for basis superposition error in correlated wavefunctions Chemical Physics Letters. 65: 127-131. DOI: 10.1016/0009-2614(79)80141-4  0.528
1977 Stone AJ. Molecular potential energy surfaces Nature. 267: 294-294. DOI: 10.1038/267294B0  0.31
1976 Stone AJ. Spin-Orbit Coupling and the Intersection of Potential Energy Surfaces in Polyatomic Molecules Proceedings of the Royal Society a: Mathematical, Physical and Engineering Sciences. 351: 141-150. DOI: 10.1098/Rspa.1976.0134  0.325
1974 Davies PB, Wayne FD, Stone AJ. The gas-phase electron paramagnetic resonance spectrum of vibrationally excited so radicals Molecular Physics. 28: 1409-1422. DOI: 10.1080/00268977400102691  0.322
1971 Kearns DR, Stone AJ. Excited-state intermolecular interactions involving paramagnetic molecules: Effect of spin-spin and spin-orbit interactions on the quenching of triplets The Journal of Chemical Physics. 55: 3471-3482. DOI: 10.1063/1.1676589  0.33
1967 Armour EAG, Stone AJ. Calculation of the n.m.r. Spin-Spin Coupling Constants in Ethylene Proceedings of the Royal Society a: Mathematical, Physical and Engineering Sciences. 302: 25-34. DOI: 10.1098/Rspa.1967.0224  0.305
1965 Stone AJ, Carrington A. Temperature variation of proton hyperfine splittings in amino groups Transactions of the Faraday Society. 61: 2593-2596. DOI: 10.1039/Tf9656102593  0.456
1964 Stone AJ. Computation of character tables for nonrigid molecules The Journal of Chemical Physics. 41: 1568-1579. DOI: 10.1063/1.1726124  0.324
1962 Longuet-Higgins HC, Stone AJ. The electronic structure and electron spin resonance of tricyclopentadienyl trinickel dicarbonyl Molecular Physics. 5: 417-424. DOI: 10.1080/00268976200100471  0.561
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