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Results: 1-14 |
Results: 14
Ab initio calculation of phase diagrams of oxides
Authors: Lavrentiev, MY Allan, NL Barrera, GD Purton, JA
Citation: My. Lavrentiev et al., Ab initio calculation of phase diagrams of oxides, J PHYS CH B, 105(17), 2001, pp. 3594-3599
Ab initio calculation of phase diagrams of ceramics and minerals
Authors: Allan, NL Barrera, GD Lavrentiev, MY Todorov, IT Purton, JA
Citation: Nl. Allan et al., Ab initio calculation of phase diagrams of ceramics and minerals, J MAT CHEM, 11(1), 2001, pp. 63-68
Recent performance and developments on the Daresbury SRS soft X-ray undulator beamline
Authors: Roper, MD Purton, JA
Citation: Md. Roper et Ja. Purton, Recent performance and developments on the Daresbury SRS soft X-ray undulator beamline, NUCL INST A, 467, 2001, pp. 516-519
Density-functional theory calculations of the interaction of protons and water with low-coordinated surface sites of calcium oxide - art. no. 195417
Authors: de Leeuw, NH Purton, JA
Citation: Nh. De Leeuw et Ja. Purton, Density-functional theory calculations of the interaction of protons and water with low-coordinated surface sites of calcium oxide - art. no. 195417, PHYS REV B, 6319(19), 2001, pp. 5417
Free energy of solid solutions and phase diagrams via quasiharmonic lattice dynamics - art. no. 094203
Authors: Allan, NL Barrera, GD Fracchia, RM Lavrentiev, MY Taylor, MB Todorov, IT Purton, JA
Citation: Nl. Allan et al., Free energy of solid solutions and phase diagrams via quasiharmonic lattice dynamics - art. no. 094203, PHYS REV B, 6309(9), 2001, pp. 4203
Ionic solids at elevated temperatures and/or high pressures: lattice dynamics, molecular dynamics, Monte Carlo and ab initio studies
Authors: Allan, NL Barrera, GD Purton, JA Sims, CE Taylor, MB
Citation: Nl. Allan et al., Ionic solids at elevated temperatures and/or high pressures: lattice dynamics, molecular dynamics, Monte Carlo and ab initio studies, PHYS CHEM P, 2(6), 2000, pp. 1099-1111
Configurational lattice dynamics and hybrid Monte Carlo approaches to thermodynamic properties of solid solutions
Authors: Allan, NL Barrera, GD Fracchia, RM Pongsai, BK Purton, JA
Citation: Nl. Allan et al., Configurational lattice dynamics and hybrid Monte Carlo approaches to thermodynamic properties of solid solutions, J MOL ST-TH, 506, 2000, pp. 45-53
Density functional theory calculations of adsorption of water at calcium oxide and calcium fluoride surfaces
Authors: de Leeuw, NH Purton, JA Parker, SC Watson, GW Kresse, G
Citation: Nh. De Leeuw et al., Density functional theory calculations of adsorption of water at calcium oxide and calcium fluoride surfaces, SURF SCI, 452(1-3), 2000, pp. 9-19
Sputtering of grains in C-type shocks
Authors: May, PW des Forets, GP Flower, DR Field, D Allan, NL Purton, JA
Citation: Pw. May et al., Sputtering of grains in C-type shocks, M NOT R AST, 318(3), 2000, pp. 809-816
Atomistic simulation of trace element incorporation into garnets - comparison with experimental garnet-melt partitioning data
Authors: van Westrenen, W Allan, NL Blundy, JD Purton, JA Wood, BJ
Citation: W. Van Westrenen et al., Atomistic simulation of trace element incorporation into garnets - comparison with experimental garnet-melt partitioning data, GEOCH COS A, 64(9), 2000, pp. 1629-1639
Computer simulation of high-temperature, forsterite-melt partitioning
Authors: Purton, JA Blundy, JD Allan, NL
Citation: Ja. Purton et al., Computer simulation of high-temperature, forsterite-melt partitioning, AM MINERAL, 85(7-8), 2000, pp. 1087-1091
Phase transitions in disordered solids via hybrid Monte Carlo: the orthorhombic to cubic phase transition in (Mg,Mn)SiO3 perovskite
Authors: Purton, JA Allan, NL Blundy, JD
Citation: Ja. Purton et al., Phase transitions in disordered solids via hybrid Monte Carlo: the orthorhombic to cubic phase transition in (Mg,Mn)SiO3 perovskite, CHEM COMMUN, (8), 1999, pp. 707-708
Thermodynamics of solid solutions via lattice dynamics and hybrid Monte Carlo simulations
Authors: Fracchia, RM Purton, JA Allan, NL Barron, THK Barrera, GD Blundy, JD
Citation: Rm. Fracchia et al., Thermodynamics of solid solutions via lattice dynamics and hybrid Monte Carlo simulations, RADIAT EFF, 151(1-4), 1999, pp. 197-202
Comparison of atomistic simulations and pseudopotential calculations of the MgO{100}/Ag{100} and MgO{110}/Ag{110} interfaces
Authors: Purton, JA Bird, DM Parker, SC Bullett, DW
Citation: Ja. Purton et al., Comparison of atomistic simulations and pseudopotential calculations of the MgO{100}/Ag{100} and MgO{110}/Ag{110} interfaces, J CHEM PHYS, 110(16), 1999, pp. 8090-8097
Risultati: 1-14 |