Ian R. McDonald - Publications

Affiliations: 
Physical Chemistry University of Cambridge, Cambridge, England, United Kingdom 
Website:
http://www-jmg.ch.cam.ac.uk/oldchem/staff/irm.html

106 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
2013 Hansen JP, McDonald IR. Theory of Simple Liquids: With Applications to Soft Matter: Fourth Edition Theory of Simple Liquids: With Applications to Soft Matter: Fourth Edition. 1-619.  1
2013 Hansen JP, McDonald IR. Theory of Simple Liquids: With Applications to Soft Matter: Fourth Edition Theory of Simple Liquids: With Applications to Soft Matter: Fourth Edition. 1-619.  1
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: 10.1080/002689700162045  1
1997 Finbow GM, Lynden-Bell RM, Mcdonald IR. Atomistic simulation of the stretching of nanoscale metal wires Molecular Physics. 92: 705-714.  1
1996 Sergi A, Ferrario M, Buda F, McDonald IR. First-principles simulation of phosphorus - Selenium systems Chemical Physics Letters. 259: 301-306.  1
1995 Ferrario M, Klein ML, McDonald IR. Cation transport in lithium sulphate based crystals Molecular Physics. 86: 923-938. DOI: 10.1080/00268979500102491  1
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  1
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  1
1994 Brown RJC, Lynden-Bell RM, McDonald IR, Dove MT. Crystalline potassium perrhenate: a study using molecular dynamics and lattice dynamics Journal of Physics Condensed Matter. 6: 9895-9902. DOI: 10.1088/0953-8984/6/46/009  1
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  1
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  1
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  0.76
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  1
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  1
1993 Siepmann JI, McDonald IR. Domain formation and system-size dependence in simulations of self-assembled monolayers Langmuir. 9: 2251-2355.  1
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.  1
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  1
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  0.76
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  1
1992 Ilja Siepmann J, McDonald IR. Preliminary communication: Monte carlo simulations of mixed monolayers Molecular Physics. 75: 255-259. DOI: 10.1080/00268979200100201  0.76
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  0.76
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  1
1990 Alavi A, McDonald IR. Molecular-dynamics simulation of argon physisorbed on magnesium oxide Molecular Physics. 69: 703-713. DOI: 10.1080/00268979000100521  0.76
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.  1
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  1
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  1
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  1
1988 Brode S, McDonald IR. Excess thermodynamic properties of liquid mixtures of methane and perfluoromethane Molecular Physics. 65: 1007-1012. DOI: 10.1080/00268978800101561  0.76
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  1
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  1
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  1
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.  1
1987 Haughney M, Ferrario M, McDonald IR. Molecular-dynamics simulation of liquid methanol Journal of Physical Chemistry. 91: 4934-4940.  1
1985 McDonald IR. Editorial Molecular Physics. 56: 493. DOI: 10.1080/00268978500102481  0.76
1985 Hansen JP, Joly F, McDonald IR. Self-diffusion, interdiffusion and long wavelength plasma oscillations in binary ionic mixtures Physica a: Statistical Mechanics and Its Applications. 132: 472-488. DOI: 10.1016/0378-4371(85)90022-6  1
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.  1
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.  1
1985 Ferrario M, McDonald IR, Klein ML. Anion ordering in alkali cyanide crystals The Journal of Chemical Physics. 84: 3975-3985.  1
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  1
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  1
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  1
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  1
1984 Lynden-Bell RM, Klein ML, McDonald IR. Phonon-orientational coupling in sodium nitrite Zeitschrift FüR Physik B Condensed Matter. 54: 325-331. DOI: 10.1007/BF01485830  1
1984 Heine V, Lynden-Bell RM, McConnell JDC, McDonald IR. The structure of the incommensurate modulated phase of NaNO2 Zeitschrift FüR Physik B Condensed Matter. 56: 229-239. DOI: 10.1007/BF01304176  1
1984 Tse JS, Klein ML, McDonald IR. Lattice vibrations of ices Ih, VIII, and IX The Journal of Chemical Physics. 81: 6124-6129.  1
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.  1
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  1
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  1
1983 Böhm HJ, McDonald IR, Madden PA. An effective pair potential for liquid acetonitrile Molecular Physics. 49: 347-360. DOI: 10.1080/00268978300101211  1
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  1
1983 Hansen JP, McDonald IR. Thermal relaxation in a strongly coupled two-temperature plasma Physics Letters A. 97: 42-44. DOI: 10.1016/0375-9601(83)90097-X  1
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.  1
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.  1
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.  1
1983 Klein ML, McDonald IR, Ozaki Y. Orientational order in ionic crystals containing tetrahedral ions The Journal of Chemical Physics. 79: 5579-5587.  1
1983 Impey RW, Madden PA, McDonald IR. Hydration and mobility of ions in solution Journal of Physical Chemistry. 87: 5071-5083.  1
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  1
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  1
1982 Impey RW, Madden PA, McDonald IR. Spectroscopic and transport properties of water model calculations and the interpretation of experimental results Molecular Physics. 46: 513-539. DOI: 10.1080/00268978200101361  1
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  1
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  1
1982 Impey RW, Madden PA, McDonald IR. Oxygen-oxygen correlations in liquid water Chemical Physics Letters. 88: 589-594. DOI: 10.1016/0009-2614(82)85015-X  1
1982 Lynden-Bell RM, McDonald IR. Tests of models of molecular reorientation in liquids Chemical Physics Letters. 89: 105-109. DOI: 10.1016/0009-2614(82)83383-6  1
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  1
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  1
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  1
1981 Murthy CS, Singer K, McDonald IR. Interaction site models for carbon dioxide Molecular Physics. 44: 135-143. DOI: 10.1080/00268978100102331  1
1981 Lynden-Bell RM, McDonald IR. Reorientational correlation functions for computer-simulated liquids of tetrahedral molecules Molecular Physics. 43: 1429-1440. DOI: 10.1080/00268978100102181  1
1981 Klein ML, McDonald IR. Is hydrogen chloride an associated liquid? Molecular Physics. 42: 243-247. DOI: 10.1080/00268978100100211  1
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  1
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.  1
1981 Klein ML, McDonald IR. Comment on the structure of liquid ammonia The Journal of Chemical Physics. 74: 4214-4215.  1
1980 Jacucci G, McDonald IR. Collective excitations in a liquid alloy Journal of Physics F: Metal Physics. 10: L15-L19. DOI: 10.1088/0305-4608/10/1/003  1
1980 Murthy CS, Singer K, Klein ML, McDonald IR. Pairwise additive effective potentials for nitrogen Molecular Physics. 41: 1387-1399. DOI: 10.1080/00268978000103611  1
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  1
1980 Jacucci G, McDonald IR. Shear waves in liquid metals Molecular Physics. 39: 515-518. DOI: 10.1080/00268978000100411  1
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.  1
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.  1
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.  1
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  1
1979 Ciccotti G, Jacucci G, McDonald IR. "Thought-experiments" by molecular dynamics Journal of Statistical Physics. 21: 1-22. DOI: 10.1007/BF01011477  1
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.  1
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.  1
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.  1
1978 Hansen JP, McDonald IR. Microscopic simulation of a hydrogen plasma Physical Review Letters. 41: 1379-1382. DOI: 10.1103/PhysRevLett.41.1379  1
1978 Jacucci G, McDonald IR, Taylor R. The static structure factors of a liquid sodium-potassium alloy Journal of Physics F: Metal Physics. 8: L121-L124. DOI: 10.1088/0305-4608/8/6/001  1
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  1
1978 McDonald IR, Klein ML. Intermolecular potentials and the simulation of liquid water The Journal of Chemical Physics. 68: 4875-4877.  1
1978 Klein ML, McDonald IR, O'Shea SF. An intermolecular force model for (HF)2 The Journal of Chemical Physics. 69: 63-66.  1
1978 McDonald IR, O'Gorman SP. GRAPH THEORETIC TECHNIQUES IN THE THEORY OF CLASSICAL FLUIDS Phys Chem Liq. 8: 57-98.  1
1977 McDonald IR, Vieillefosse P, Hansen JP. Time-dependent density fluctuations in a strongly coupled ionic mixture Physical Review Letters. 39: 271-274. DOI: 10.1103/PhysRevLett.39.271  1
1977 Adams DJ, McDonald IR. Thermodynamics of molten salt mixtures Molecular Physics. 34: 287-290. DOI: 10.1080/00268977700101711  1
1977 Adams EM, McDonald IR, Singer K. COLLECTIVE DYNAMICAL PROPERTIES OF MOLTEN SALTS: MOLECULAR DYNAMICS CALCULATIONS ON SODIUM CHLORIDE Proc R Soc London Ser A. 357: 37-57.  1
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  1
1976 Ciccotti G, Jacucci G, McDonald IR. Transport properties of molten alkali halides Physical Review A. 13: 426-436. DOI: 10.1103/PhysRevA.13.426  1
1976 Jacucci G, McDonald IR, Rahman A. Effects of polarization on equilibrium and dynamic properties of ionic systems Physical Review A. 13: 1581-1592. DOI: 10.1103/PhysRevA.13.1581  1
1976 Adams DJ, McDonald IR. Thermodynamic and dielectric properties of polar lattices Molecular Physics. 32: 931-947. DOI: 10.1080/00268977600102351  1
1976 Gubbins KE, Haile JM, McDonald IR. Surface tension of polar liquids The Journal of Chemical Physics. 66: 364-365.  1
1976 McDonald IR, Klein ML. Simulation of liquid ammonia The Journal of Chemical Physics. 64: 4790-4791.  1
1975 Hansen JP, McDonald IR. Statistical mechanics of dense ionized matter. IV. Density and charge fluctuations in a simple molten salt Physical Review A. 11: 2111-2123. DOI: 10.1103/PhysRevA.11.2111  1
1975 Chambers MV, McDonald IR. Perturbation theory for mixtures of polar fluids Molecular Physics. 29: 1053-1062. DOI: 10.1080/00268977500100891  1
1975 Jacucci G, McDonald IR. Structure and diffusion in mixtures of rare-gas liquids Physica a: Statistical Mechanics and Its Applications. 80: 607-625. DOI: 10.1016/0378-4371(75)90121-1  1
1975 Adams DJ, McDonald IR. Corresponding-states correlation of properties of ionic melts Physica B+C. 79: 159-174. DOI: 10.1016/0378-4363(75)90027-3  1
1975 McBrierty VJ, McDonald IR. Nuclear magnetic relaxation in linear and branched polyethylene Polymer. 16: 125-133. DOI: 10.1016/0032-3861(75)90141-X  1
1975 McDonald IR, Rasaiah JC. Monte Carlo simulation of the average force between two ions in a Stockmayer solvent Chemical Physics Letters. 34: 382-386. DOI: 10.1016/0009-2614(75)85299-7  1
1975 Adams DJ, McDonald IR. Fluids of hard spheres with nonadditive diameters The Journal of Chemical Physics. 63: 1900-1903.  1
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