AAAAAA

   
Results: 1-24 |
Results: 24
Thermodynamics of hexagonal-close-packed iron under Earth's core conditions - art. no. 045123
Authors: Alfe, D Price, GD Gillan, MJ
Citation: D. Alfe et al., Thermodynamics of hexagonal-close-packed iron under Earth's core conditions - art. no. 045123, PHYS REV B, 6404(4), 2001, pp. 5123
First-principles study of the interaction of oxygen with the SnO2(110) surface
Authors: Oviedo, J Gillan, MJ
Citation: J. Oviedo et Mj. Gillan, First-principles study of the interaction of oxygen with the SnO2(110) surface, SURF SCI, 490(3), 2001, pp. 221-236
Phonon density of states of iron up to 153 gigapascals
Authors: Mao, HK Xu, J Struzhkin, VV Shu, J Hemley, RJ Sturhahn, W Hu, MY Alp, EE Vocadlo, L Alfe, D Price, GD Gillan, MJ Schwoerer-Bohning, M Hausermann, D Eng, P Shen, G Giefers, H Lubbers, R Wortmann, G
Citation: Hk. Mao et al., Phonon density of states of iron up to 153 gigapascals, SCIENCE, 292(5518), 2001, pp. 914-916
Structure and dynamics of liquid iron under Earth's core conditions
Authors: Alfe, D Kresse, G Gillan, MJ
Citation: D. Alfe et al., Structure and dynamics of liquid iron under Earth's core conditions, PHYS REV B, 61(1), 2000, pp. 132-142
First-principles molecular dynamics studies of liquid tellurium
Authors: Stadler, R Gillan, MJ
Citation: R. Stadler et Mj. Gillan, First-principles molecular dynamics studies of liquid tellurium, J PHYS-COND, 12(28), 2000, pp. 6053-6061
Tight binding molecular dynamics studies of the viscosity of liquid selenium
Authors: Stadler, R Bowler, DR Alfe, D Gillan, MJ
Citation: R. Stadler et al., Tight binding molecular dynamics studies of the viscosity of liquid selenium, J PHYS-COND, 12(24), 2000, pp. 5109-5119
Recent progress in first principles O(N) methods
Authors: Bowler, DR Gillan, MJ
Citation: Dr. Bowler et Mj. Gillan, Recent progress in first principles O(N) methods, MOL SIMULAT, 25(3-4), 2000, pp. 239-255
Thermodynamic stability of Fe/O solid solution at inner-core conditions
Authors: Alfe, A Price, GD Gillan, MJ
Citation: A. Alfe et al., Thermodynamic stability of Fe/O solid solution at inner-core conditions, GEOPHYS R L, 27(16), 2000, pp. 2417-2420
The energetics and structure of oxygen vacancies on the SnO2(110) surface
Authors: Oviedo, J Gillan, MJ
Citation: J. Oviedo et Mj. Gillan, The energetics and structure of oxygen vacancies on the SnO2(110) surface, SURF SCI, 467(1-3), 2000, pp. 35-48
Energetics and structure of stoichiometric SnO2 surfaces studied by first-principles calculations
Authors: Oviedo, J Gillan, MJ
Citation: J. Oviedo et Mj. Gillan, Energetics and structure of stoichiometric SnO2 surfaces studied by first-principles calculations, SURF SCI, 463(2), 2000, pp. 93-101
First principles calculations on the diffusivity and viscosity of liquid Fe-S at experimentally accessible conditions
Authors: Vocadlo, L Alfe, D Price, GD Gillan, MJ
Citation: L. Vocadlo et al., First principles calculations on the diffusivity and viscosity of liquid Fe-S at experimentally accessible conditions, PHYS E PLAN, 120(1-2), 2000, pp. 145-152
Ab initio free energy calculations on the polymorphs of iron at core conditions
Authors: Vocadlo, L Brodholt, J Alfe, D Gillan, MJ Price, GD
Citation: L. Vocadlo et al., Ab initio free energy calculations on the polymorphs of iron at core conditions, PHYS E PLAN, 117(1-4), 2000, pp. 123-137
Constraints on the composition of the Earth's core from ab initio calculations
Authors: Alfe, D Gillan, MJ Price, GD
Citation: D. Alfe et al., Constraints on the composition of the Earth's core from ab initio calculations, NATURE, 405(6783), 2000, pp. 172-175
Practical methods for ab initio calculations on thousands of atoms
Authors: Bowler, DR Bush, IJ Gillan, MJ
Citation: Dr. Bowler et al., Practical methods for ab initio calculations on thousands of atoms, INT J QUANT, 77(5), 2000, pp. 831-842
Recent developments in ab initio thermodynamics
Authors: Alfe, D De Wijs, GA Kresse, G Gillan, MJ
Citation: D. Alfe et al., Recent developments in ab initio thermodynamics, INT J QUANT, 77(5), 2000, pp. 871-879
An efficient and robust technique for achieving self consistency in electronic structure calculations
Authors: Bowler, DR Gillan, MJ
Citation: Dr. Bowler et Mj. Gillan, An efficient and robust technique for achieving self consistency in electronic structure calculations, CHEM P LETT, 325(4), 2000, pp. 473-476
A density functional study of Ti/MgCl2-supported Ziegler-Natta catalysts
Authors: Gale, JD Catlow, CRA Gillan, MJ
Citation: Jd. Gale et al., A density functional study of Ti/MgCl2-supported Ziegler-Natta catalysts, TOP CATAL, 9(3-4), 1999, pp. 235-250
Defects in liquid selenium
Authors: Kresse, G Kirchhoff, F Gillan, MJ
Citation: G. Kresse et al., Defects in liquid selenium, PHYS REV B, 59(5), 1999, pp. 3501-3513
The structure of iron under the conditions of the Earth's inner core
Authors: Vocadlo, L Brodholt, J Alfe, D Price, GD Gillan, MJ
Citation: L. Vocadlo et al., The structure of iron under the conditions of the Earth's inner core, GEOPHYS R L, 26(9), 1999, pp. 1231-1234
Oxygen in the Earth's core: a first-principles study
Authors: Alfe, D Price, GD Gillan, MJ
Citation: D. Alfe et al., Oxygen in the Earth's core: a first-principles study, PHYS E PLAN, 110(3-4), 1999, pp. 191-210
The melting curve of iron at the pressures of the Earth's core from ab initio calculations
Authors: Alfe, D Gillan, MJ Price, GD
Citation: D. Alfe et al., The melting curve of iron at the pressures of the Earth's core from ab initio calculations, NATURE, 401(6752), 1999, pp. 462-464
Transport coefficients of liquids from first principles
Authors: Stadler, R Alfe, D Kresse, G de Wijs, GA Gillan, MJ
Citation: R. Stadler et al., Transport coefficients of liquids from first principles, J NON-CRYST, 250, 1999, pp. 82-90
Density matrices in O(N) electronic structure calculations: theory and applications
Authors: Bowler, DR Gillan, MJ
Citation: Dr. Bowler et Mj. Gillan, Density matrices in O(N) electronic structure calculations: theory and applications, COMP PHYS C, 120(2-3), 1999, pp. 95-108
First-principles calculation of transport coefficients
Authors: Alfe, D Gillan, MJ
Citation: D. Alfe et Mj. Gillan, First-principles calculation of transport coefficients, PHYS REV L, 81(23), 1998, pp. 5161-5164
Risultati: 1-24 |