Department of Chemistry

Theory, Modelling and Informatics Publications (1999)


The dynamics of structural transitions in sodium chloride clusters
Doye JPK, Wales DJ
J CHEM PHYS, 1999, 24, 11070-11079.


Recoil growth algorithm for chain molecules with continuous interactions
Consta S, Vlugt TJH, Hoeth JW, Smit B, Frenkel D
MOL PHYS, 1999, 12, 1243-1254.


Interactive analysis of selectivity in kinetic resolutions
Goodman JM, Kohler AK, Alderton SCM
TETRAHEDRON LETT, 1999, 49, 8715-8718.


Folding Lennard-Jones proteins by a contact potential.
Clementi C, Vendruscolo M, Maritan A, Domany E
Proteins, 1999, 4, 544-553.


Comparative study of some layered hydroxide salts containing exchangeable interlayer anions
Newman SP, Jones W
J SOLID STATE CHEM, 1999, 1, 26-40.


Polymerized carbon nanobells and their field-emission properties
Ma XC, Wang EG, Zhou WZ, Jefferson DA, Chen J, Deng SZ, Xu NS, Yuan J
APPL PHYS LETT, 1999, 20, 3105-3107.


Evolution of the potential energy surface with size for Lennard-Jones clusters
Doye JPK, Miller MA, Wales DJ
J CHEM PHYS, 1999, 18, 8417-8428.


Rearrangements and tunneling splittings of protonated water trimer
Wales DJ
J CHEM PHYS, 1999, 18, 8429-8437.


The vibrational spectrum of amorphous materials obtained by the use of an Anderson-like Hamiltonian
Taraskin SN, Elliott SR
PHILOSOPHICAL MAGAZINE B-PHYSICS OF CONDENSED MATTER STATISTICAL MECHANICS ELECTRONIC OPTICAL AND MAGNETIC PROPERTIES, 1999-11, 11-Dec, 1755-1761.


Determination of the Ioffe-Regel limit for vibrational excitations in disordered materials
Taraskin SN, Elliott SR
PHILOSOPHICAL MAGAZINE B-PHYSICS OF CONDENSED MATTER STATISTICAL MECHANICS ELECTRONIC OPTICAL AND MAGNETIC PROPERTIES, 1999-11, 11-Dec, 1747-1754.


The investigation of mixed monolayers adsorbed from solution: octane and nonane mixtures on graphite
Castro MA, Clarke SM, Inaba A, Arnold T, Thomas RK
PHYS CHEM CHEM PHYS, 1999-11, 21, 5017-5023.


A technique for estimating polar ozone loss: Results for the northern 1991/92 winter using EASOE data
Lucic D, Harris NRP, Pyle JA, Jones RL
J ATMOS CHEM, 1999-11, 3, 365-383.


Modelling NOx from lightning and its impact on global chemical fields
Stockwell DZ, Giannakopoulos C, Plantevin PH, Carver GD, Chipperfield MP, Law KS, Pyle YA, Shallcross DE, Wang KY
ATMOS ENVIRON, 1999-11, 27, 4477-4493.


The role of long-range forces in the phase behavior of colloids and proteins
Noro MG, Kern N, Frenkel D
EUROPHYS LETT, 1999-11, 3, 332-338.


Design, synthesis, and evaluation of inhibitors of trypanosomal and leishmanial dihydrofolate reductase
Chowdhury SF, Villamor VB, Guerrero RH, Leal I, Brun R, Croft SL, Goodman JM, Maes L, Ruiz-Perez LM, Pacanowska DG, Gilbert IH
J MED CHEM, 1999, 21, 4300-4312.


Validation and intercomparison of wet and dry deposition schemes using Pb-210 in a global three-dimensional off-line chemical transport model
Giannakopoulos C, Chipperfield TP, Law KS, Pyle JA
J GEOPHYS RES-ATMOS, 1999, D19, 23761-23784.


Implementation of a convective atmospheric boundary layer scheme in a tropospheric chemistry transport model
Wang KY, Pyle JA, Sanderson MG, Bridgeman C
J GEOPHYS RES-ATMOS, 1999, D19, 23729-23745.


Characterization of the Ge(001)/Si-(2 x 1) surface using lattice dynamics
Tutuncu HM, Jenkins SJ, Srivastava GP
PHYS REV B, 1999, 15, 10648-10651.


Rotational diffusion in dense suspensions
Hagen MHJ, Frenkel D, Lowe CP
PHYSICA A, 1999, 03-Apr, 376-391.


Triple quantum cross-polarization NMR of H-1/Al-27 and F-19/Na-23 spin systems in solids
Lim KH, Grey CP
CHEM PHYS LETT, 1999, 1, 45-56.


Energy landscape of a model protein
Miller MA, Wales DJ
J CHEM PHYS, 1999, 14, 6610-6616.


Synthesis and serotonergic activity of a series of 2-(N-benzyl)carboxamido-5-substituted-N,N-dimethyltryptamine derivatives: novel antagonists for the vascular 5-HT1B-like receptors
Moloney GP, Martin GR, Mathews N, Hobbs H, Dodsworth S, Sang PY, Knight C, Maxwell M, Glen RC
J CHEM SOC PERK T 1, 1999, 19, 2699-2711.


Synthesis and serotonergic activity of 2-oxadiazolyl-5-substituted-N,N-dimethyltryptamines: novel antagonists for the vascular 5-HT1B-like receptor
Moloney GP, Martin GR, Mathews N, MacLennan S, Dodsworth S, Sang PY, Knight C, Maxwell M, Glen RC
J CHEM SOC PERK T 1, 1999, 19, 2725-2733.


Synthesis and pharmacological profile of a series of 2,5-substituted-N,N-dimethyltryptamine derivatives as novel antagonists for the vascular 5-HT1B-like receptor
Moloney GP, Martin GR, Mathews N, Hobbs H, Dodsworth S, Sang PY, Knight C, Maxwell M, Glen RC
J CHEM SOC PERK T 1, 1999, 19, 2713-2723.


Structural studies and order-disorder phenomenon in a series of new quaternary tellurates of the type A(2+)M(4+)Te(6+)O(6) and A(2)(1+)M(4+)Te(6+)O(6)
Woodward PM, Sleight AW, Du LS, Grey CP
J SOLID STATE CHEM, 1999-10, 1, 99-116.


Adsorption of hydrofluorocarbons HFC-134 and HFC-134A on X and Y zeolites: Effect of ion-exchange on selectivity and heat of adsorption
Savitz S, Siperstein FR, Huber R, Tieri SM, Gorte RJ, Myers AL, Grey CP, Corbin DR
J PHYS CHEM B, 1999, 39, 8283-8289.


1-Hydroxy-2(1H)-pyridinethione
Bond A, Jones W
ACTA CRYSTALLOGR C, 1999, 1536-1538.


Chain formation in homogeneous gas-liquid nucleation of polar fluids
ten Wolde PR, Oxtoby DW, Frenkel D
J CHEM PHYS, 1999, 10, 4762-4773.


Neutral evolution of model proteins: diffusion in sequence space and overdispersion.
Bastolla U, Roman HE, Vendruscolo M
J Theor Biol, 1999, 1, 49-64. DOI: 10.1006/jtbi.1999.0975


Proton environments in hydrous aluminosilicate glasses: A H-1 MAS, H-1/Al-27, and H-1/Na-23 TRAPDOR NMR study
Zeng Q, Nekvasil H, Grey CP
J PHYS CHEM B, 1999, 35, 7406-7415.


Propagation of vibrational excitations in disordered atomic structures by a normal-mode analysis
Taraskin SN, Cormier G, Elliott SR
COMPUTER PHYSICS COMMUNICATIONS, 1999-09, 540-541.


Does trifluoroethanol affect folding pathways and can it be used as a probe of structure in transition states
Main ERG, Jackson SE
Nature Structural Biology, 1999, 9, 831-835.


Calorimetric investigation of the monolayers formed at solid-liquid interface
Clarke SM, Inaba A, Arnold T, Thomas RK
JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY, 1999-09, 3, 643-651.


Synthesis and post-assembly modification of some functionalised, neutral pi-associated [2]catenanes
Zhang Q, Hamilton DG, Feeder N, Teat SJ, Goodman JM, Sanders JKM
NEW J CHEM, 1999-09, 9, 897-903.


High-order spin diffusion mechanisms in F-19 2-D NMR of oxyfluorides
Du LS, Levitt MH, Grey CP
J MAGN RESON, 1999-09, 1, 242-249.


Review: Chemistry - Global optimization of clusters, crystals, and biomolecules
Wales DJ, Scheraga HA
SCIENCE, 1999, 5432, 1368-1372.


Stereoselective reduction and oxidation by calculation and experiment.
Goodman JM, Mackey MD, Wolstenholme-Hogg PC
ABSTR PAP AM CHEM S, 1999, U106-U106.


Stereochemistry of nonactin: A computational analysis.
Goodman JM, Hoyer R, Burzlaff A, Omar R
ABSTR PAP AM CHEM S, 1999, U537-U537.


Molecules for the people.
Goodman JM
ABSTR PAP AM CHEM S, 1999, U294-U294.


First-principles theoretical studies of the structural, electronic and magnetic properties of Co{10(1)over-bar-0}-A
Jenkins SJ, King DA
CHEM PHYS LETT, 1999, 05-Jun, 434-440.


Sodium (nitrilotriacetato)magnesate pentahydrate
Kaneyoshi M, Bond A, Jones W
ACTA CRYSTALLOGR C, 1999, 1260-1262.


Mapping the interactions present in the transition state for unfolding/folding of FKBP12
Fulton KF, Main ERG, Daggett V, Jackson SE
Journal of Molecular Biology, 1999, 2, 445-461.


An experimental and theoretical study of a bicyclic acetal equilibrium
Dominey AP, Goodman JM
ORG LETT, 1999, 3, 473-475.


Conformational and orientational order and disorder in solid polytetrafluoroethylene
Sprik M, Rothlisberger U, Klein ML
MOL PHYS, 1999, 3, 355-373.


Solid monolayers of heptane adsorbed to graphite from its liquid
Castro MA, Clarke SM, Inaba A, Arnold T, Thomas RK
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 1999-08, 08-Sep, 1495-1497.


Equilibrium textures in main-chain liquid crystalline polymers
Elias F, Clarke SM, Peck R, Terentjev EM
EUROPHYS LETT, 1999-08, 4, 442-448.


Pressure-induced structural and chemical changes of solid HBr
Ikeda T, Sprik M, Terakura K, Parrinello M
J CHEM PHYS, 1999, 4, 1595-1607.


Numerical prediction of the melting curve of n-octane
Polson JM, Frenkel D
J CHEM PHYS, 1999, 4, 1501-1510.


Synthesis and serotonergic activity of substituted 2, N-benzylcarboxamido-5-(2-ethyl-1-dioxoimidazolidinyl)-N, N-dimethyltryptamine derivatives: novel antagonists for the vascular 5-HT(1B)-like receptor.
Moloney GP, Martin GR, Mathews N, Milne A, Hobbs H, Dodsworth S, Sang PY, Knight C, Williams M, Maxwell M, Glen RC
J Med Chem, 1999, 14, 2504-2526. DOI: 10.1021/jm9706325


Intercomparison of measured and modelled BrO slant column amounts for the Arctic winter and spring 1994/95
Friess U, Chipperfield MP, Harder H, Otten C, Platt U, Pyle J, Wagner T, Pfeilsticker K
GEOPHYS RES LETT, 1999, 13, 1861-1864.


Do cylinders exhibit a cubatic phase?
Blaak R, Frenkel D, Mulder BM
J CHEM PHYS, 1999, 23, 11652-11659.


The electrostatic properties of water molecules in condensed phases: an ab initio study
Delle Site L, Alavi A, Lynden-Bell RM
MOL PHYS, 1999, 11, 1683-1693.


H-1 MAS and H-1/Al-27 TRAPDOR NMR studies of oxygen-zeolite interactions at low temperatures: Probing Bronsted acid site accessibility
Liu HM, Kao HM, Grey CP
J PHYS CHEM B, 1999, 23, 4786-4796.


Rearrangements and tunneling splittings of protonated water dimer
Wales DJ
J CHEM PHYS, 1999, 21, 10403-10409.


Rydberg excitations in rare gas clusters: structure and electronic spectra of Ar-n(*) (3<= n<= 25)
Naumkin FY, Wales DJ
MOL PHYS, 1999, 9, 1295-1304.


Homogeneous nucleation and the Ostwald step rule
ten Wolde PR, Frenkel D
PHYS CHEM CHEM PHYS, 1999, 9, 2191-2196.


Density functional calculations of the hyperpolarisabilities of small molecules
Cohen AJ, Handy NC, Tozer DJ
CHEM PHYS LETT, 1999, 03-Apr, 391-398.


The double-funnel energy landscape of the 38-atom Lennard-Jones cluster
Doye JPK, Miller MA, Wales DJ
J CHEM PHYS, 1999, 14, 6896-6906.


The mechanism of thickness selection in the Sadler-Gilmer model of polymer crystallization
Doye JPK, Frenkel D
J CHEM PHYS, 1999, 14, 7073-7086.


Anharmonicity and localization of atomic vibrations in vitreous silica
Taraskin SN, Elliott SR
PHYS REV B, 1999, 13, 8572-8585.


Pressure-induced structural changes of HBr
Ikeda T, Sprik M, Terakura K, Parrinello M
PHYSICA B, 1999-04, 01-Apr, 101-104.


Short-time dynamics of colloidal suspensions in confined geometries
Pagonabarraga I, Hagen MHJ, Lowe CP, Frenkel D
PHYS REV E, 1999-04, 4, 4458-4469.


Nematic-isotropic transition in polydisperse systems of infinitely thin hard platelets
Bates MA, Frenkel D
J CHEM PHYS, 1999, 13, 6553-6559.


Displacement and distortion of the ammonium ion in rotational transition states in ammonium fluoride and ammonium chloride
Alavi A, Lynden-Bell RM, Brown RJC
J CHEM PHYS, 1999, 12, 5861-5865.


Low-frequency vibrational excitations in vitreous silica: the Ioffe-Regel limit
Taraskin SN, Elliott SR
JOURNAL OF PHYSICS-CONDENSED MATTER, 1999, 10A, A219-A227.


Optimal packing of polydisperse hard-sphere fluids
Zhang JF, Blaak R, Trizac E, Cuesta JA, Frenkel D
J CHEM PHYS, 1999, 11, 5318-5324.


Formation of Mg-Al layered double hydroxides intercalated with nitrilotriacetate anions
Kaneyoshi M, Jones W
J MATER CHEM, 1999-03, 3, 805-811.


Hydrophobicity and unique folding of selected polymers
Vendruscolo M
EUR PHYS J B, 1999-03, 2, 323-326.


Can stacking faults in hard-sphere crystals anneal out spontaneously?
Pronk S, Frenkel D
J CHEM PHYS, 1999, 9, 4589-4592.


Adsorption of sodium dodecyl sulfate to a polystyrene/water interface studied by neutron reflection and attenuated total reflection infrared spectroscopy
Turner SF, Clarke SM, Rennie AR, Thirtle PN, Cooke DJ, Li ZX, Thomas RK
LANGMUIR, 1999, 4, 1017-1023.


Recoil growth: An efficient simulation method for multi-polymer systems
Consta S, Wilding NB, Frenkel D, Alexandrowicz Z
J CHEM PHYS, 1999, 6, 3220-3228.


Efficient post-synthesis alumination of MCM-41 using aluminium chlorohydrate containing Al polycations
Mokaya R, Jones W
J MATER CHEM, 1999-02, 2, 555-561.


How do approximations affect the solutions to kinetic equations?
Goodman JM
J CHEM EDUC, 1999-02, 2, 275-277.


Defect migration in crystalline silicon
Munro LJ, Wales DJ
PHYS REV B, 1999, 6, 3969-3980.


Kinetic Monte Carlo simulations of the growth of polymer crystals
Doye JPK, Frenkel D
J CHEM PHYS, 1999, 5, 2692-2702.


Entropy-driven phase transitions
Frenkel D
PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 1999, 01-Apr, 26-38.


Enhanced protein crystallization around the metastable critical point
ten Wolde PR, Frenkel D
THEORETICAL CHEMISTRY ACCOUNTS, 1999-02, 01-Mar, 205-208.


A Raman spectroscopy study of the separation of hydrofluorocarbons using zeolites
Crawford MK, Dobbs KD, Smalley RJ, Corbin DR, Maliszewskyj N, Udovic TJ, Cavanagh RR, Rush JJ, Grey CP
J PHYS CHEM B, 1999, 3, 431-434.


Protein folding in contact map space
Vendruscolo M, Najmanovich R, Domany E
PHYS REV LETT, 1999, 3, 656-659.


Molecular electric properties: an assessment of recently developed functionals
Cohen AJ, Tantirungrotechai Y
CHEM PHYS LETT, 1999, 5, 465-472.


Reversible photoinduced changes of electronic transport in narrow-gap amorphous Sb2S3
Aoki T, Shimada H, Hirao N, Yoshida N, Shimakawa K, Elliott SR
PHYS REV B, 1999, 3, 1579-1581.


Structural transitions and global minima of sodium chloride clusters
Doye JPK, Wales DJ
PHYS REV B, 1999, 3, 2292-2300.


Numerical calculation of the rate of homogeneous gas-liquid nucleation in a Lennard-Jones system
ten Wolde PR, Ruiz-Montero MJ, Frenkel D
J CHEM PHYS, 1999, 3, 1591-1599.


Structural characterization and hydrochlorofluorocarbon reactivity on zinc-exchanged NaX
Ciraolo MF, Norby P, Hanson JC, Corbin DR, Grey CP
J PHYS CHEM B, 1999, 2, 346-356.


A method for the synthesis of high quality large crystal MCM-41
Mokaya R, Zhou WZ, Jones W
CHEM COMMUN, 1999, 1, 51-52.


Molecular dynamics simulations of the swelling of terephthalate containing anionic clays
Williams SJ, Coveney PV, Jones W
MOL SIMULAT, 1999, 4, 183-189. DOI: 10.1080/08927029908022060


Grafting of Al onto purely siliceous mesoporous molecular sieves
Mokaya R, Jones W
PHYS CHEM CHEM PHYS, 1999, 1, 207-213.


Vacancy ordering and medium-range structure in a simple monatomic liquid
Sadigh B, Dzugutov M, Elliott SR
PHYS REV B, 1999, 1, 1-4.


Interatomic potential for germanium dioxide fitted to an ab-initio energy surface
Oeffner RD, Elliott SR
Computer Physics Communications, 1999, 708-708.


Scattering of plane-wave atomic vibrations in disordered structures
Taraskin SN, Elliott SR
PHYSICS OF GLASSES, 1999, 171-190.


Low-frequency vibrational modes in disordered structures
Taraskin SN, Cormier G, Elliott SR
Computer Physics Communications, 1999, 743-743.


Extracting the vibrational density of states from neutron scattering data: Beyond the effective density of states
Elliott SR, Haar A, Oeffner RD, Taraskin SN
NEUTRONS AND NUMERICAL METHODS-N(2)M, 1999, 160-163.


"Pressure-induced delocalization of charge carriers (""insulator-metal"" transition) and magnetic transformation in glassy semiconductors"
Klinger MI, Taraskin SN
PHYSICA STATUS SOLIDI B-BASIC RESEARCH, 1999-01, 1, 501-506.


Folding pathway of FKBP12 and characterisation of the transition state
Main ERG, Fulton KF, Jackson SE
Journal of Molecular Biology, 1999, 2, 429-444.


Molecular alignment from femtosecond time-resolved photoelectron angular distributions: Nonperturbative calculations on NO
Althorpe SC, Seideman T
J CHEM PHYS, 1999, 1, 147-155.


Slow stress relaxation in liquid crystal elastomers and gels
Clarke SM, Terentjev EM
FARADAY DISCUSS, 1999, 112, 325-333.


Anomalous behaviour of pentane adsorbed at the graphite/liquid interface
Castro MA, Clarke SM, Inaba A, Arnold T, Thomas RK
PHYS CHEM CHEM PHYS, 1999, 22, 5203-5207.


Further development of a genetic algorithm for ligand docking and its application to screening combinatorial libraries
Jones G, Willett P, Glen RC, Leach AR, Taylor R
ACS Symposium Series, 1999, 271-291.


Statistical properties of contact maps
Vendruscolo M, Subramanian B, Kanter I, Domany E, Lebowitz J
PHYS REV E, 1999-01, 1, 977-984.


An optimal derivation of a potential for protein folding
Vendruscolo M
PHYSICA A, 1999, 01-Feb, 35-39.


Structural relaxation in morse clusters: Energy landscapes
Miller MA, Doye JPK, Wales DJ
J CHEM PHYS, 1999, 1, 328-334.


Structural relaxation in atomic clusters: Master equation dynamics
Miller MA, Doye JPK, Wales DJ
PHYS REV E, 1999-10, 4, 3701-3718.


Structural relaxation in atomic clusters: master equation dynamics.
Miller MA, Doye JP, Wales DJ
Phys Rev E Stat Phys Plasmas Fluids Relat Interdiscip Topics, 1999-10, 4 Pt A, 3701-3718.


Rearrangements of Water Dimer and Hexamer
Wales DJ
, 1999, 86-110-86-110.


Phase behavior of lyotropic liquid crystals
Frenkel D
ADVANCES IN THE COMPUTER SIMULATIONS OF LIQUID CRYSTALS, 1999, 51-72.


From van der Waals to protein crystallisation
Frenkel D, Ten Wolde PR
STRUCTURE AND DYNAMICS OF MATERIALS IN THE MESOSCOPIC DOMAIN, 1999, 139-149.


The refinement of oxide structures
Jefferson DA
ELECTRON MICROSCOPY AND ANALYSIS 1999, 1999, 161, 9-14.


Structural studies and order-disorder phenomenon in a series of new quaternary tellurates of the type A(2+)M(4+)Te(6+)O(6)
Woodward PM, Sleight AW, Du LS, Grey CP
SOLID-STATE CHEMISTRY OF INORGANIC MATERIALS II, 1999, 233-238.


Li-6 and Li-7 MAS NMR and in situ x-ray diffraction studies of lithium manganate cathode materials
Lee YJ, Wang F, Grey CP, Mukerjee S, McBreen J
SOLID STATE IONICS V, 1999, 197-202.


Pressure-induced isostructural phase transition in Al-rich NiAl alloys
Alavi A, Lozovoi AY, Finnis MW
Physical Review Letters, 1999, 5, 979-982.


Physical origin of the high reactivity of subsurface hydrogen in catalytic hydrogenation
Michaelides A, Hu P, Alavi A
Journal of Chemical Physics, 1999, 4, 1343-1345.


First-principles calculations of the ideal cleavage energy of bulk niobium(III)/α-alumina(0001) interfaces
Batirev IG, Alavi A, Finnis MW, Deutsch T
Physical Review Letters, 1999, 7, 1510-1513.


Atomic and electronic structure and interatomic potentials at a polar ceramic/metal interface: {222}MgO/Cu
Benedek R, Seidman DN, Minkoff M, Yang LH, Alavi A
Physical Review B - Condensed Matter and Materials Physics, 1999, 23, 16094-16102.


A general mechanism for CO oxidation on close-packed transition metal surfaces [1]
Zhang C, Hu P, Alavi A
Journal of the American Chemical Society, 1999, 34, 7931-7932.


Ab initio calculations on the Al2O3(0001) surface
Batyrev I, Alavi A, Finnis MW
Faraday Discussions, 1999, 33-43.