Theory, Modelling and Informatics Publications (1999)
- The dynamics of structural transitions in sodium chloride clusters
- Doye JPK, Wales DJ
- J CHEM PHYS 1999, 111, 11070-11079.
- Recoil growth algorithm for chain molecules with continuous interactions
- Consta S, Vlugt TJH, Hoeth JW, Smit B, Frenkel D
- MOL PHYS 1999, 97, 1243-1254.
- Interactive analysis of selectivity in kinetic resolutions
- Goodman JM, Kohler AK, Alderton SCM
- TETRAHEDRON LETT 1999, 40, 8715-8718.
- Folding Lennard-Jones proteins by a contact potential.
- Clementi C, Vendruscolo M, Maritan A, Domany E
- Proteins 1999, 37, 544-553.
- Comparative study of some layered hydroxide salts containing exchangeable interlayer anions
- Newman SP, Jones W
- J SOLID STATE CHEM 1999, 148, 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, 75, 3105-3107.
- Evolution of the potential energy surface with size for Lennard-Jones clusters
- Doye JPK, Miller MA, Wales DJ
- J CHEM PHYS 1999, 111, 8417-8428.
- Rearrangements and tunneling splittings of protonated water trimer
- Wales DJ
- J CHEM PHYS 1999, 111, 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, 79, 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, 79, 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, 1, 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, 34, 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, 33, 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, 48, 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, 42, 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, 104, 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, 104, 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, 60, 10648-10651.
- Rotational diffusion in dense suspensions
- Hagen MHJ, Frenkel D, Lowe CP
- PHYSICA A 1999, 272, 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, 312, 45-56.
- Energy landscape of a model protein
- Miller MA, Wales DJ
- J CHEM PHYS 1999, 111, 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, 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, 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, 2713-2723.
- 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, 60, 3701-3718.
- 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, 147, 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, 103, 8283-8289.
- 1-Hydroxy-2(1H)-pyridinethione
- Bond A, Jones W
- ACTA CRYSTALLOGR C 1999, 55, 1536-1538.
- Chain formation in homogeneous gas-liquid nucleation of polar fluids
- ten Wolde PR, Oxtoby DW, Frenkel D
- J CHEM PHYS 1999, 111, 4762-4773.
- Neutral evolution of model proteins: diffusion in sequence space and overdispersion.
- Bastolla U, Roman HE, Vendruscolo M
- J Theor Biol 1999, 200, 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, 103, 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, 122, 540-541.
- Does trifluoroethanol affect folding pathways and can it be used as a probe of structure in transition states?
- Main ER, Jackson SE
- Nat Struct Biol 1999, 6, 831-835. DOI: 10.1038/12287
- 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, 57, 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, 23, 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, 140, 242-249.
- Review: Chemistry - Global optimization of clusters, crystals, and biomolecules
- Wales DJ, Scheraga HA
- SCIENCE 1999, 285, 1368-1372.
- Stereoselective reduction and oxidation by calculation and experiment.
- Goodman JM, Mackey MD, Wolstenholme-Hogg PC
- ABSTR PAP AM CHEM S 1999, 218, U106-U106.
- Stereochemistry of nonactin: A computational analysis.
- Goodman JM, Hoyer R, Burzlaff A, Omar R
- ABSTR PAP AM CHEM S 1999, 218, U537-U537.
- Molecules for the people.
- Goodman JM
- ABSTR PAP AM CHEM S 1999, 218, 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, 309, 434-440.
- Sodium (nitrilotriacetato)magnesate pentahydrate
- Kaneyoshi M, Bond A, Jones W
- ACTA CRYSTALLOGR C 1999, 55, 1260-1262.
- Mapping the interactions present in the transition state for unfolding/folding of FKBP12.
- Fulton KF, Main ER, Daggett V, Jackson SE
- J Mol Biol 1999, 291, 445-461. DOI: 10.1006/jmbi.1999.2942
- Folding pathway of FKBP12 and characterisation of the transition state.
- Main ER, Fulton KF, Jackson SE
- J Mol Biol 1999, 291, 429-444. DOI: 10.1006/jmbi.1999.2941
- An experimental and theoretical study of a bicyclic acetal equilibrium
- Dominey AP, Goodman JM
- ORG LETT 1999, 1, 473-475.
- Conformational and orientational order and disorder in solid polytetrafluoroethylene
- Sprik M, Rothlisberger U, Klein ML
- MOL PHYS 1999, 97, 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, 60, 1495-1497.
- Equilibrium textures in main-chain liquid crystalline polymers
- Elias F, Clarke SM, Peck R, Terentjev EM
- EUROPHYS LETT 1999, 47, 442-448.
- Pressure-induced structural and chemical changes of solid HBr
- Ikeda T, Sprik M, Terakura K, Parrinello M
- J CHEM PHYS 1999, 111, 1595-1607.
- Numerical prediction of the melting curve of n-octane
- Polson JM, Frenkel D
- J CHEM PHYS 1999, 111, 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, 42, 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, 26, 1861-1864.
- Do cylinders exhibit a cubatic phase?
- Blaak R, Frenkel D, Mulder BM
- J CHEM PHYS 1999, 110, 11652-11659.
- 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, 103, 4786-4796.
- The electrostatic properties of water molecules in condensed phases: an ab initio study
- Delle Site L, Alavi A, Lynden-Bell RM
- MOL PHYS 1999, 96, 1683-1693.
- Rearrangements and tunneling splittings of protonated water dimer
- Wales DJ
- J CHEM PHYS 1999, 110, 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, 96, 1295-1304.
- Homogeneous nucleation and the Ostwald step rule
- ten Wolde PR, Frenkel D
- PHYS CHEM CHEM PHYS 1999, 1, 2191-2196.
- Density functional calculations of the hyperpolarisabilities of small molecules
- Cohen AJ, Handy NC, Tozer DJ
- CHEM PHYS LETT 1999, 303, 391-398.
- The double-funnel energy landscape of the 38-atom Lennard-Jones cluster
- Doye JPK, Miller MA, Wales DJ
- J CHEM PHYS 1999, 110, 6896-6906.
- The mechanism of thickness selection in the Sadler-Gilmer model of polymer crystallization
- Doye JPK, Frenkel D
- J CHEM PHYS 1999, 110, 7073-7086.
- Anharmonicity and localization of atomic vibrations in vitreous silica
- Taraskin SN, Elliott SR
- PHYS REV B 1999, 59, 8572-8585.
- Nematic-isotropic transition in polydisperse systems of infinitely thin hard platelets
- Bates MA, Frenkel D
- J CHEM PHYS 1999, 110, 6553-6559.
- Pressure-induced structural changes of HBr
- Ikeda T, Sprik M, Terakura K, Parrinello M
- PHYSICA B 1999, 265, 101-104.
- Short-time dynamics of colloidal suspensions in confined geometries
- Pagonabarraga I, Hagen MHJ, Lowe CP, Frenkel D
- PHYS REV E 1999, 59, 4458-4469.
- 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, 110, 5861-5865.
- One step block copolymerization by simultaneous initiation of two or more polymerization mechanisms.
- Sogah DY, Weimer MW, Scherman OA
- ABSTR PAP AM CHEM S 1999, 217, U430-U430.
- Low-frequency vibrational excitations in vitreous silica: the Ioffe-Regel limit
- Taraskin SN, Elliott SR
- JOURNAL OF PHYSICS-CONDENSED MATTER 1999, 11, A219-A227.
- Optimal packing of polydisperse hard-sphere fluids
- Zhang JF, Blaak R, Trizac E, Cuesta JA, Frenkel D
- J CHEM PHYS 1999, 110, 5318-5324.
- Can stacking faults in hard-sphere crystals anneal out spontaneously?
- Pronk S, Frenkel D
- J CHEM PHYS 1999, 110, 4589-4592.
- Formation of Mg-Al layered double hydroxides intercalated with nitrilotriacetate anions
- Kaneyoshi M, Jones W
- J MATER CHEM 1999, 9, 805-811.
- Hydrophobicity and unique folding of selected polymers
- Vendruscolo M
- EUR PHYS J B 1999, 8, 323-326.
- 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, 15, 1017-1023.
- Recoil growth: An efficient simulation method for multi-polymer systems
- Consta S, Wilding NB, Frenkel D, Alexandrowicz Z
- J CHEM PHYS 1999, 110, 3220-3228.
- Defect migration in crystalline silicon
- Munro LJ, Wales DJ
- PHYS REV B 1999, 59, 3969-3980.
- Kinetic Monte Carlo simulations of the growth of polymer crystals
- Doye JPK, Frenkel D
- J CHEM PHYS 1999, 110, 2692-2702.
- Entropy-driven phase transitions
- Frenkel D
- PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS 1999, 263, 26-38.
- Efficient post-synthesis alumination of MCM-41 using aluminium chlorohydrate containing Al polycations
- Mokaya R, Jones W
- J MATER CHEM 1999, 9, 555-561.
- How do approximations affect the solutions to kinetic equations?
- Goodman JM
- J CHEM EDUC 1999, 76, 275-277.
- Enhanced protein crystallization around the metastable critical point
- ten Wolde PR, Frenkel D
- THEORETICAL CHEMISTRY ACCOUNTS 1999, 101, 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, 103, 431-434.
- Protein folding in contact map space
- Vendruscolo M, Najmanovich R, Domany E
- PHYS REV LETT 1999, 82, 656-659.
- Molecular electric properties: an assessment of recently developed functionals
- Cohen AJ, Tantirungrotechai Y
- CHEM PHYS LETT 1999, 299, 465-472.
- Doye JPK, Wales DJ