| Year |
Citation |
Score |
| 2000 |
Sergi A, Ferrario M, Buda F, McDonald IR. Structure of phosphorus-selenium glasses: Results from ab initio molecular dynamics simulations Molecular Physics. 98: 701-707. DOI: 10.1080/00268970009483339 |
0.426 |
|
| 1996 |
Sergi A, Ferrario M, Buda F, McDonald IR. First-principles simulation of phosphorus - Selenium systems Chemical Physics Letters. 259: 301-306. DOI: 10.1016/0009-2614(96)00758-0 |
0.382 |
|
| 1995 |
Ferrario M, Klein ML, McDonald IR. Cation transport in lithium sulphate based crystals Molecular Physics. 86: 923-938. DOI: 10.1080/00268979500102491 |
0.483 |
|
| 1995 |
Sergi A, Ferrario M, Elliott SR, McDonald IR. Molecular dynamics study of the plastic-crystalline phase transition of tetraphosphorus triselenide Molecular Physics. 84: 727-742. DOI: 10.1080/00268979500100501 |
0.385 |
|
| 1994 |
Ferrario M, Lynden-Bell RM, McDonald IR. Structural fluctuations and the order-disorder phase transition in calcite Journal of Physics: Condensed Matter. 6: 1345-1358. DOI: 10.1088/0953-8984/6/7/007 |
0.377 |
|
| 1994 |
Ryckaert JP, Klein ML, McDonald IR. Computer simulations and the interpretation of incoherent neutron scattering experiments on the solid rotator phases of long-chain alkanes Molecular Physics. 83: 439-458. DOI: 10.1080/00268979400101361 |
0.505 |
|
| 1993 |
Siepmann JI, McDonald IR. Monte Carlo simulation of the mechanical relaxation of a self-assembled monolayer. Physical Review Letters. 70: 453-456. PMID 10054116 DOI: 10.1103/Physrevlett.70.453 |
0.495 |
|
| 1993 |
Ilja Siepmann J, McDonald IR. Monte carlo study of the properties of self-assembled monolayers formed by adsorption of CH3(CH2)15 SH on the (111) surface of gold Molecular Physics. 79: 457-473. DOI: 10.1080/00268979300101371 |
0.311 |
|
| 1993 |
Hammonds KD, McDonald IR, Tildesley DJ. Computational studies of the structure of monolayers of chlorine physisorbed on the basal plane of graphite Molecular Physics. 78: 173-189. DOI: 10.1080/00268979300100151 |
0.375 |
|
| 1993 |
Siepmann JI, McDonald IR. Domain formation and system-size dependence in simulations of self-assembled monolayers Langmuir. 9: 2251-2355. DOI: 10.1021/La00033A017 |
0.448 |
|
| 1993 |
Ferrario M, Klein ML, McDonald IR. Dynamical behavior of the azide ion in protic solvents Chemical Physics Letters. 213: 537-540. DOI: 10.1016/0009-2614(93)89156-C |
0.489 |
|
| 1993 |
Hammonds KD, McDonald IR, Ryckaert JP. Conformer distribution and the kinetics of trans-gauche isomerization in a model of liquid n-octane Chemical Physics Letters. 213: 27-31. DOI: 10.1016/0009-2614(93)85413-I |
0.42 |
|
| 1992 |
Siepmann JI, McDonald IR, Frenkel D. Finite-size corrections to the chemical potential Journal of Physics: Condenced Matter. 4: 679-691. DOI: 10.1088/0953-8984/4/3/009 |
0.42 |
|
| 1992 |
Alavi A, Alvarez LJ, Elliott SR, McDonald IR. Charge-transfer molecular dynamics Philosophical Magazine B: Physics of Condensed Matter; Statistical Mechanics, Electronic, Optical and Magnetic Properties. 65: 489-500. DOI: 10.1080/13642819208207645 |
0.361 |
|
| 1992 |
Ferrario M, McDonald IR, Symons MCR. Solvent-solute hydrogen bonding in dilute solutions of CN− and CH3CN in water and methanol Molecular Physics. 77: 617-627. DOI: 10.1080/00268979200102661 |
0.301 |
|
| 1992 |
Ilja Siepmann J, McDonald IR. Preliminary communication: Monte carlo simulations of mixed monolayers Molecular Physics. 75: 255-259. DOI: 10.1080/00268979200100201 |
0.308 |
|
| 1991 |
Forester TR, McDonald IR. Molecular dynamics studies of the behaviour of water molecules and small ions in concentrated solutions of polymeric B-DNA Molecular Physics. 72: 643-660. DOI: 10.1080/00268979100100481 |
0.356 |
|
| 1990 |
Barrat JL, McDonald IR. The role of molecular flexibility in simulations of water Molecular Physics. 70: 535-539. DOI: 10.1080/00268979000101181 |
0.346 |
|
| 1990 |
Hammonds KD, McDonald IR, Tildesley DJ. Computational studies of the structure of carbon dioxide monolayers physisorbed on the basal plane of graphite Molecular Physics. 70: 175-195. DOI: 10.1080/00268979000100931 |
0.362 |
|
| 1990 |
Alavi A, McDonald IR. Molecular-dynamics simulation of argon physisorbed on magnesium oxide Molecular Physics. 69: 703-713. DOI: 10.1080/00268979000100521 |
0.376 |
|
| 1990 |
Ferrario M, Haughney M, McDonald IR, Klein ML. Molecular-dynamics simulation of aqueous mixtures: Methanol, acetone, and ammonia The Journal of Chemical Physics. 93: 5156-5166. DOI: 10.1063/1.458652 |
0.407 |
|
| 1989 |
Lynden-Bell RM, Ferrario M, McDonald IR, Salje E. A molecular dynamics study of orientational disordering in crystalline sodium nitrate Journal of Physics: Condensed Matter. 1: 6523-6542. DOI: 10.1088/0953-8984/1/37/002 |
0.417 |
|
| 1989 |
Ryckaert JP, McDonald IR, Klein ML. Disorder in the pseudohexagonal rotator phase of n-alkanes: Molecular-dynamics calculations for tricosane Molecular Physics. 67: 957-979. DOI: 10.1080/00268978900101561 |
0.503 |
|
| 1989 |
Forester TR, McDonald IR, Klein ML. Intermolecular potentials and the properties of liquid and solid hydrogen sulphide Chemical Physics. 129: 225-234. DOI: 10.1016/0301-0104(89)80008-4 |
0.402 |
|
| 1988 |
Brode S, McDonald IR. Excess thermodynamic properties of liquid mixtures of methane and perfluoromethane Molecular Physics. 65: 1007-1012. DOI: 10.1080/00268978800101561 |
0.434 |
|
| 1988 |
Eaton G, Pena-Nuñez AS, Symons MCR, Ferrario M, McDonald IR. Spectroscopic and molecular dynamics studies of solvation of cyanomethane and cyanide ions Faraday Discussions of the Chemical Society. 85: 237-253. DOI: 10.1039/Dc9888500237 |
0.355 |
|
| 1987 |
Ryckaert JP, Klein ML, McDonald IR. Disorder at the bilayer interface in the pseudohexagonal rotator phase of solid n-alkanes. Physical Review Letters. 58: 698-701. PMID 10035012 DOI: 10.1103/Physrevlett.58.698 |
0.315 |
|
| 1987 |
Ferrario M, Klein ML, McDonald IR. Structure of solid t-butyl cyanide: A study by means of constant-temperature, constant-pressure, molecular-dynamics simulations The Journal of Chemical Physics. 87: 4823-4828. DOI: 10.1063/1.452843 |
0.417 |
|
| 1987 |
Ferrario M, Klein ML, Lynden-Bell RM, McDonald IR. A molecular dynamics study of the rotator phase of t-butyl bromide Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics. 83: 2097-2111. DOI: 10.1039/F29878302097 |
0.523 |
|
| 1987 |
Haughney M, Ferrario M, McDonald IR. Molecular-dynamics simulation of liquid methanol Journal of Physical Chemistry. 91: 4934-4940. DOI: 10.1021/J100303A011 |
0.435 |
|
| 1986 |
Haughney M, Ferrarioj M, McDonald IR. Pair interactions and hydrogen-bond networks in models of liquid methanol Molecular Physics. 58: 849-853. DOI: 10.1080/00268978600101611 |
0.409 |
|
| 1985 |
Ferrario M, McDonald IR, Klein ML. Anion ordering in alkali cyanide crystals The Journal of Chemical Physics. 84: 3975-3985. DOI: 10.1063/1.450107 |
0.413 |
|
| 1985 |
Ferrario M, McDonald IR, Klein ML. Structure of solid t-butyl cyanide: Interpretation of experimental data by means of molecular dynamics simulation The Journal of Chemical Physics. 83: 4726-4733. DOI: 10.1002/Chin.198608043 |
0.393 |
|
| 1985 |
Impey RW, Klein ML, McDonald IR. Structural and dynamic properties of lithium sulphate in its solid electrolyte form The Journal of Chemical Physics. 82: 4690-4698. DOI: 10.1002/Chin.198536017 |
0.373 |
|
| 1984 |
Impey RW, Klein ML, McDonald IR. Structure of the fast-ion conducting phase of soil lithium sulphate Journal of Physics C: Solid State Physics. 17: 3941-3944. DOI: 10.1088/0022-3719/17/22/012 |
0.488 |
|
| 1984 |
Edwards DMF, Madden PA, McDonald IR. A computer simulation study of the dielectric properties of a model of methyl cyanide I. The rigid dipole case Molecular Physics. 51: 1141-1161. DOI: 10.1080/00268978400100731 |
0.338 |
|
| 1984 |
Böhm HJ, Lynden-Bell RM, Madden PA, McDonald IR. Molecular motion in a model of liquid acetonitrile Molecular Physics. 51: 761-777. DOI: 10.1080/00268978400100501 |
0.347 |
|
| 1984 |
Tse JS, Klein ML, McDonald IR. Computer simulation studies of the structure I clathrate hydrates of methane, tetrafluoromethane, cyclopropane, and ethylene oxide The Journal of Chemical Physics. 81: 6146-6153. DOI: 10.1063/1.447569 |
0.351 |
|
| 1984 |
Böhm HJ, McDonald IR. An ab initio potential-energy function for NH4 +·H2O and its use in the study of ionic coordination in solution Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics. 80: 887-998. DOI: 10.1039/F29848000887 |
0.411 |
|
| 1983 |
McDonald IR, Bounds DG, Klein ML. The disordered solid phases of potassium cyanide Journal of Physics C: Solid State Physics. 16: 3217-3232. DOI: 10.1088/0022-3719/16/17/009 |
0.553 |
|
| 1983 |
Murthy CS, O’Shea SF, McDonald IR. Electrostatic interactions in molecular crystals lattice dynamics of solid nitrogen and carbon dioxide Molecular Physics. 50: 531-541. DOI: 10.1080/00268978300102531 |
0.363 |
|
| 1983 |
Böhm HJ, McDonald IR, Madden PA. An effective pair potential for liquid acetonitrile Molecular Physics. 49: 347-360. DOI: 10.1080/00268978300101211 |
0.442 |
|
| 1983 |
Lynden-Bell RM, McDonald IR, Klein ML. Analysis of translation-rotation coupling in an orientationally disordered ionic crystal Molecular Physics. 48: 1093-1117. DOI: 10.1080/00268978300100781 |
0.526 |
|
| 1983 |
Klein ML, McDonald IR. Properties of solid potassium cyanide: Is the physics of cyanide crystals really chemistry? The Journal of Chemical Physics. 79: 2333-2342. DOI: 10.1063/1.446038 |
0.471 |
|
| 1983 |
Klein ML, McDonald IR, Ozaki Y. Orientational order in ionic crystals containing tetrahedral ions The Journal of Chemical Physics. 79: 5579-5587. DOI: 10.1063/1.445678 |
0.37 |
|
| 1983 |
Tse JS, Klein ML, McDonald IR. Dynamical properties of the structure I clathrate hydrate of xenon The Journal of Chemical Physics. 78: 2096-2097. DOI: 10.1063/1.444921 |
0.394 |
|
| 1983 |
Tse JS, Klein ML, McDonald IR. Molecular dynamics studies of ice Ic and the structure I clathrate hydrate of methane Journal of Physical Chemistry. 87: 4198-4203. DOI: 10.1021/J100244A044 |
0.347 |
|
| 1982 |
Klein ML, McDonald IR, Ozaki Y. Critical fluctuations in the paraelectric phase of NaNO2 Physical Review Letters. 48: 1197-1200. DOI: 10.1103/Physrevlett.48.1197 |
0.426 |
|
| 1982 |
Klein ML, McDonald IR. Properties of the paraelectric-solid and molten phases of sodium nitrite Proceedings of the Royal Society a: Mathematical, Physical and Engineering Sciences. 382: 471-482. DOI: 10.1098/Rspa.1982.0114 |
0.433 |
|
| 1982 |
Klein ML, Ozaki Y, McDonald IR. The rotator phase of solid caesium cyanide Journal of Physics C: Solid State Physics. 15: 4993-5002. DOI: 10.1088/0022-3719/15/24/011 |
0.528 |
|
| 1982 |
Bounds DG, Klein ML, McDonald IR, Ozaki Y. Static disorder in the mixed crystals (KCN)x(KBr)1-x and its relation to dynamical properties Molecular Physics. 47: 629-636. DOI: 10.1080/00268978200100452 |
0.498 |
|
| 1982 |
McDonald IR, Bounds DG, Klein ML. Molecular dynamics calculations for the liquid and cubic plastic crystal phases of carbon tetrachloride Molecular Physics. 45: 521-542. DOI: 10.1080/00268978200100411 |
0.542 |
|
| 1981 |
Bounds DG, Klein ML, McDonald IR. Anisotropy of the electrostatic interactions and the properties of orientationally disordered cyanide crystals Physical Review Letters. 46: 1682-1685. DOI: 10.1103/Physrevlett.46.1682 |
0.425 |
|
| 1981 |
Bounds DG, Klein ML, McDonald IR. Molecular-dynamics study of phase I of RbCN Physical Review B. 24: 3568-3570. DOI: 10.1103/Physrevb.24.3568 |
0.511 |
|
| 1981 |
Hansen JP, McDonald IR. Microscopic simulation of a strongly coupled hydrogen plasma Physical Review A. 23: 2041-2059. DOI: 10.1103/Physreva.23.2041 |
0.354 |
|
| 1981 |
Murthy CS, Singer K, McDonald IR. Interaction site models for carbon dioxide Molecular Physics. 44: 135-143. DOI: 10.1080/00268978100102331 |
0.348 |
|
| 1981 |
Klein ML, McDonald IR. Is hydrogen chloride an associated liquid? Molecular Physics. 42: 243-247. DOI: 10.1080/00268978100100211 |
0.436 |
|
| 1981 |
Hinchliffe A, Bounds DG, Klein ML, McDonald IR, Righini R. Intermolecular potentials for ammonia based on SCF-MO calculations The Journal of Chemical Physics. 74: 1211-1216. DOI: 10.1063/1.441228 |
0.396 |
|
| 1981 |
Klein ML, McDonald IR. Molecular dynamics calculations for solid and liquid acetylene Chemical Physics Letters. 80: 76-82. DOI: 10.1016/0009-2614(81)80061-9 |
0.48 |
|
| 1980 |
Murthy CS, Singer K, Klein ML, McDonald IR. Pairwise additive effective potentials for nitrogen Molecular Physics. 41: 1387-1399. DOI: 10.1080/00268978000103611 |
0.486 |
|
| 1980 |
Murthy CS, Singer K, Klein ML, McDonald IR. Effect of changes in pair potential on the dynamical structure factor of molecular crystals Molecular Physics. 40: 1517-1521. DOI: 10.1080/00268978000102471 |
0.494 |
|
| 1980 |
Impey RW, Klein ML, McDonald IR. Molecular dynamics studies of the structure of water at high temperatures and density The Journal of Chemical Physics. 74: 647-652. DOI: 10.1063/1.440823 |
0.348 |
|
| 1980 |
McDonald IR, Bounds DG, Klein ML. Structure and dynamics of associated molecular systems. IV. The orientationally disordered phase I of solid DCl The Journal of Chemical Physics. 73: 532-537. DOI: 10.1063/1.439850 |
0.448 |
|
| 1980 |
Patey G, Klein M, McDonald I. Models for strongly polar liquids. The influence of molecular polarizability Chemical Physics Letters. 73: 375-377. DOI: 10.1016/0009-2614(80)80392-7 |
0.501 |
|
| 1980 |
McDonald IR, O'Shea SF, Bounds DG, Klein ML. Structure and dynamics of associated molecular systems. III. Computer simulation of liquid hydrogen chloride The Journal of Chemical Physics. 72: 5710-5717. |
0.304 |
|
| 1979 |
Hansen JP, McDonald IR, Vieillefosse P. Statistical mechanics of dense ionized matter. VIII. Dynamical properties of binary ionic mixtures Physical Review A. 20: 2590-2602. DOI: 10.1103/Physreva.20.2590 |
0.346 |
|
| 1979 |
Klein ML, McDonald IR, Righini R. Structure and dynamics of associated molecular systems. II. Atom-atom potentials and the properties of ammonia The Journal of Chemical Physics. 71: 3673-3682. DOI: 10.1063/1.438821 |
0.376 |
|
| 1979 |
Klein ML, McDonald IR, Berne BJ, Rao M, Beveridge DL, Mehrotra PK. Radial correlations in associated liquids The Journal of Chemical Physics. 71: 3889-3891. DOI: 10.1063/1.438800 |
0.435 |
|
| 1979 |
Klein ML, McDonald IR. Structure and dynamics of associated molecular systems. I. Computer simulation of liquid hydrogen fluoride The Journal of Chemical Physics. 71: 298-308. DOI: 10.1063/1.438071 |
0.443 |
|
| 1978 |
Hansen JP, McDonald IR. Microscopic simulation of a hydrogen plasma Physical Review Letters. 41: 1379-1382. DOI: 10.1103/Physrevlett.41.1379 |
0.372 |
|
| 1978 |
Klein ML, McDonald IR, O'Shea SF. An intermolecular force model for (HF)2 The Journal of Chemical Physics. 69: 63-66. DOI: 10.1063/1.436346 |
0.381 |
|
| 1978 |
McDonald IR, Klein ML. Molecular dynamics studies of hydrogen-bonded liquids Faraday Discussions of the Chemical Society. 66: 48-57. DOI: 10.1039/Dc9786600048 |
0.515 |
|
| 1977 |
Hansen J‐, McDonald IR, Watts RO, McGee IJ, Henderson D. Liquid State Chemical Physics and Theory of Simple Liquids Physics Today. 30: 71-72. DOI: 10.1063/1.3037548 |
0.304 |
|
| 1976 |
Cowley ER, Jacucci G, Klein ML, McDonald IR. Anharmonic effects in the phonon spectra of sodium chloride Physical Review B. 14: 1758-1769. DOI: 10.1103/PhysRevB.14.1758 |
0.305 |
|
| 1976 |
McDonald IR, Klein ML. Simulation of liquid ammonia The Journal of Chemical Physics. 64: 4790-4791. DOI: 10.1063/1.432065 |
0.364 |
|
| 1974 |
Hansen JP, McDonald IR. Self-diffusion and electrical conductance in a simple molten salt Journal of Physics C: Solid State Physics. 7. DOI: 10.1088/0022-3719/7/21/002 |
0.338 |
|
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