- HIGH RESOLUTION AND RESONANCE SCATTERING ESRF HIGHLIGHTS 2004
- VOLUME 78, NUMBER 26 P H Y S I C A L R E V I E W L E T T E R S 30 JUNE 1997 Phonon Softening and Elastic Instabilities in the Cubic-to-Orthorhombic
- Iron at Earth's core conditions from first principles calculations Dario Alf`e
- Physics of the Earth and Planetary Interiors 178 (2010) 27 Contents lists available at ScienceDirect
- First-principles simulations of direct coexistence of solid and liquid aluminum Dario Alfe`
- Ab-initio melting curve and principal Hugoniot of , C. Cazorla2,3
- Physics of the Earth and Planetary Interiors 140 (2003) 101125 The properties of iron under core conditions from first
- Melting of Iron under Earth's Core Conditions from Diffusion Monte Carlo Free Energy Calculations
- Calculation of properties of crystalline lithium hydride using correlated wave function theory S. J. Nolan,1 M. J. Gillan,2,3 D. Alf,2,3,4 N. L. Allan,1 and F. R. Manby1
- Physics of the Earth and Planetary Interiors 139 (2003) 243253 The particle-in-cell model for ab initio thermodynamics
- ARTICLE IN PRESS COMPHY:3792 Please cite this article in press as: D. Alf, PHON: A program to calculate phonons using the small displacement method, Computer Physics Communications (2009),
- Diamond and -tin structures of Si studied with quantum Monte Carlo calculations and M. J. Gillan2
- Growth of Dome-Shaped Carbon Nanoislands on Ir(111): The Intermediate between Carbidic Clusters and Quasi-Free-Standing Graphene
- CSAR Focus, Edition 4, January 2000.CSAR Focus, Edition 4, January 2000.CSAR Focus, Edition 4, January 2000.CSAR Focus, Edition 4, January 2000.CSAR Focus, Edition 4, January 2000.44444 TTTTTurururururing Pring Pring Pring Pring Probes the Earobes the Ear
- Recent Developments in ab initio Thermodynamics
- Ab initio thermodynamics and phase diagram of solid magnesium: A comparison of the LDA and GGA
- New Avenues for Quantum Monte Carlo Techniques
- Pressure-induced amorphization of CuFeS2 studied by 57 Fe nuclear resonant inelastic scattering
- Introduction 3 1 Theoretical tools 11
- Thermal Expansion of Supported and Freestanding Graphene: Lattice Constant versus Interatomic Distance
- Physics of the Earth and Planetary Interiors 170 (2008) 5259 Contents lists available at ScienceDirect
- This article appeared in a journal published by Elsevier. The attached copy is furnished to the author for internal non-commercial research
- Provided for non-commercial research and educational use. Not for reproduction, distribution or commercial use.
- Physics of the Earth and Planetary Interiors 177 (2009) 103115 Contents lists available at ScienceDirect
- First-Principles Simulations of Lithium Melting: Stability of the bcc Phase Close to Melting E. R. Hernandez,1,2,* A. Rodriguez-Prieto,3,4
- Thermal Stability of Corrugated Epitaxial Graphene Grown on Re(0001) E. Miniussi,1,2
- PHYSICAL REVIEW B 83, 165433 (2011) Direct observation of a dispersionless impurity band in hydrogenated graphene
- PHYSICAL REVIEW B 83, 144113 (2011) Structural and thermodynamic properties of compressed palladium: Ab initio and molecular
- Journal of Earth Science, Vol. 22, No. 2, p. 169175, April 2011 ISSN 1674-487X Printed in China
- Bulk and surface energetics of crystalline lithium hydride: Benchmarks from quantum Monte Carlo and quantum chemistry
- Theoretical investigation of the high pressure structure, lattice dynamics, phase transition, and thermal equation of state of titanium metal
- Determining the Chemical Reactivity Trends of Pd/Ru(0001) Pseudomorphic Overlayers: Core-Level Shift Measurements and DFT Calculations
- Physics 2, 84 (2009) Geodesic carbon nanodomes
- This article appeared in a journal published by Elsevier. The attached copy is furnished to the author for internal non-commercial research
- Physics of the Earth and Planetary Interiors 173 (2009) 115120 Contents lists available at ScienceDirect
- PLEASE SCROLL DOWN FOR ARTICLE This article was downloaded by: [University College London]
- This article appeared in a journal published by Elsevier. The attached copy is furnished to the author for internal non-commercial research
- PLEASE SCROLL DOWN FOR ARTICLE This article was downloaded by: [University College London]
- Hydrogen dissociation on Mg(0001) studied via quantum Monte Carlo calculations M. Pozzo1,2 and D. Alf1,2,3,4,*
- Development of an electron-temperature-dependent interatomic potential for molecular dynamics simulation of tungsten under electronic excitation
- Comment on ``Molybdenum at High Pressure and Temperature: Melting from Another Solid Phase''
- Zero-temperature generalized phase diagram of the 4d transition metals under pressure C. Cazorla,1,2,3 D. Alf,1,2,3,4 and M. J. Gillan1,2,3
- Ab initio molecular dynamics simulations for thermal equation of state of B2-type NaCl
- This article was downloaded by:[University College London] On: 14 September 2007
- Extension of molecular electronic structure methods to the solid state: computation of the cohesive energy of lithium hydride
- INSTITUTE OF PHYSICS PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 18 (2006) L435L440 doi:10.1088/0953-8984/18/35/L01
- Physics of the Earth and Planetary Interiors 155 (2006) 249259 Elasticity of CaSiO3 perovskite at high pressure
- Physics of the Earth and Planetary Interiors 152 (2005) 6777 The axial ratio of hcp iron at the conditions of the
- Melting Curve of MgO from First-Principles Simulations Dario Alfe`
- Phonon Density of States and Compression Behavior in Iron Sulfide under Pressure Hisao Kobayashi*
- Efficient localized basis set for quantum Monte Carlo calculations on condensed matter and M. J. Gillan2
- INSTITUTE OF PHYSICS PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 16 (2004) L305L311 PII: S0953-8984(04)79800-8
- Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa)
- Exchange-correlation energy and the phase diagram of Si D. Alfe`1,2
- Freshwater pulse experiments The experiments in Fig. 4a simulate deglacial meltwater discharge to the Atlantic Ocean
- High Pressure Research, 2002, Vol. 22, pp. 501506 PHONON SPECTROSCOPY OF ORIENTED HCP IRON
- J. Phys.: Condens. Matter 12 (2000) 51095119. Printed in the UK PII: S0953-8984(00)13414-9 Tight binding molecular dynamics studies of the viscosity of
- Surface Science 437 (1999) 1828 www.elsevier.nl/locate/susc
- Computer Physics Communications 118 (1999) 31133 www.elsevier.nl/locate/cpc
- Volume 211, number 2,3 CHEMICAL PHYSICSLETTERS 13August 1993 HREEL spectra of various oxygen structures on Rh( 110)
- Comparative study of water dissociation on Rh,,111... and Ni,,111... studied with first principles calculations
- Melting curve of tantalum from first principles S. Taioli,1 C. Cazorla,2,3 M. J. Gillan,2,3 and D. Alf1,2,3
- PLEASE SCROLL DOWN FOR ARTICLE This article was downloaded by: [University College London]
- Ab initio calculations of the thermodynamics and phase diagram of zirconium Yan-Jun Hao,1,2,* Lin Zhang,1, Xiang-Rong Chen,2 Ling-Cang Cai,1 Qiang Wu,1 and Dario Alf3
- Ab initio study of the phase separation of argon in molten iron at high pressures
- First-principles simulations of liquid Fe-S under Earth's core conditions Dario Alfe` and Michael J. Gillan
- High-Precision Calculation of Hartree-Fock Energy of Crystals
- Ab initio statistical mechanics of surface adsorption and desorption. I. H2O on MgO ,,001... at low coverage
- INSTITUTE OF PHYSICS PUBLISHING REPORTS ON PROGRESS IN PHYSICS Rep. Prog. Phys. 69 (2006) 23652441 doi:10.1088/0034-4885/69/8/R03
- Thermodynamics of hexagonalclosepacked iron under Earth's core conditions
- Quantum Monte Carlo calculations of the structural properties and the B1-B2 phase transition of MgO
- Ab initio melting curve of molybdenum by the phase coexistence method C. Cazorla and M. J. Gillan
- Spin-Flop Ordering from Frustrated Ferro-and Antiferromagnetic Interactions: A Combined Theoretical and Experimental Study of a Mn=Fe100 Monolayer
- Physics of the Earth and Planetary Interiors 155 (2006) 260268 Phase stability of CaSiO3 perovskite at high pressure and
- Structure and dynamics of liquid iron under Earth's core conditions Research School of Geological and Geophysical Sciences, Birkbeck College and University College London,
- GEOPHYSICAL RESEARCH LETTERS, VOL. 27, NO. 16, PAGES 2417-2420, AUGUST 15, 2000 Thermodynamic stability of Fe/O solid solution at
- Surface Science 410 (1998) 151157 The reconstruction of Rh(001) upon oxygen adsorption
- Top Papers 2004 Showcase highlights the leading and most frequently
- Melting curve and Hugoniot of molybdenum up to 400 GPa by ab initio simulations
- Temperature of the inner-core boundary of the Earth: Melting of iron at high pressure from first-principles coexistence simulations
- IOP PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 21 (2009) 095004 (4pp) doi:10.1088/0953-8984/21/9/095004
- The water-benzene interaction: Insight from electronic structure theories Jie Ma,1,2,3
- INSTITUTE OF PHYSICS PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 18 (2006) L451L457 doi:10.1088/0953-8984/18/37/L02
- VOLUME 82, NUMBER 24 P H Y S I C A L R E V I E W L E T T E R S 14 JUNE 1999 Oxygen Induced Reconstruction of the Rh(100) Surface: General Tendency
- VOLUME 81, NUMBER 23 P H Y S I C A L R E V I E W L E T T E R S 7 DECEMBER 1998 First-Principles Calculation of Transport Coefficients
- Hydrogen dissociation and diffusion on Ni-and Ti-doped Mg,,0001... M. Pozzo,1,2
- IOP PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 21 (2009) 025505 (7pp) doi:10.1088/0953-8984/21/2/025505
- Ab initio melting curve of the fcc phase of aluminum Lidunka Vocadlo1
- Thermodynamics from first principles: temperature and composition of the Earths core
- Structural properties and enthalpy of formation of magnesium hydride from quantum Monte Carlo calculations
- Z .Physics of the Earth and Planetary Interiors 110 1999 191210 Oxygen in the Earth's core: a first-principles study
- High Pressure Research Vol. 25, No. 2, June 2005, 107118
- Ab initio chemical potentials of solid and liquid solutions and the chemistry of the Earth's core
- Z .Physics of the Earth and Planetary Interiors 117 2000 123137 www.elsevier.comrlocaterpepi
- Equation of state of hexagonal closed packed iron under Earth's core conditions from quantum Monte Carlo calculations
- Melting properties of a simple tight-binding model of transition metals. I. The region of half-filled d-band
- SPIN-FLOP ORDERING FROM FRUSTRATED FERRO-AND ANTIFERROMAGNETIC INTERACTIONS
- Nature Macmillan Publishers Ltd 1998 letters to nature
- Ab initio statistical mechanics of surface adsorption and desorption. II. Nuclear quantum effects
- Schottky defect formation energy in MgO calculated by diffusion Monte Carlo and M. J. Gillan2
- Composition and temperature of the Earth's core constrained by combining ab initio calculations and seismic data
- References and Notes 1. A. Ashkin, J. M. Dziedzic, J. E. Bjorkholm, S. Chu, Opt.
- 1999 Macmillan Magazines Ltd The melting curve of iron
- 1999 Macmillan Magazines Ltd restricted by physical boundaries can a large
- Z .Physics of the Earth and Planetary Interiors 120 2000 145152 www.elsevier.comrlocaterpepi
- Thermodynamics of hexagonal-close-packed iron under Earth's core conditions D. Alfe`,1,2
- Iron under Earth's core conditions: Liquid-state thermodynamics and high-pressure melting curve from ab initio calculations
- Complementary approaches to the ab initio calculation of melting properties
- 10.1098/rsta.2002.0992 The ab initio simulation of the Earth's core
- October 10, 2003 22:2 Geophysical Journal International gji2064 Geophys. J. Int. (2003) 155, 609622
- INSTITUTE OF PHYSICS PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 16 (2004) S973S982 PII: S0953-8984(04)74814-6
- The melting curve of iron from quantum mechanics calculations D. Alfe`a,b,*, G.D. Pricea
- An ab initio study of the relative stabilities and equations of state of Fe3S polymorphs
- Physics of the Earth and Planetary Interiors 157 (2006) 181187 Elasticity of Mg2SiO4 ringwoodite at mantle conditions
- PHYSICAL REVIEW B 84, 054203 (2011) Electrical and thermal conductivity of liquid sodium from first-principles calculations
- A simple tight-binding model for the study of 4d transition metals under pressure C. Cazorla a,
- SCIENTIFIC HIGHLIGHT OF THE MONTH Petascale computing opens new vistas
- THE JOURNAL OF CHEMICAL PHYSICS 135, 024102 (2011) The kinetics of homogeneous melting beyond the limit of superheating
- PHYSICAL REVIEW B 84, 092102 (2011) Melting temperature of tungsten from two ab initio approaches
- Dehydrogenation of pure and Ti-doped Na3AlH6 surfaces from first principles calculations
- 19788 Phys. Chem. Chem. Phys., 2011, 13, 1978819795 This journal is c the Owner Societies 2011 Cite this: Phys. Chem. Chem. Phys., 2011, 13, 1978819795
- Short communication Prospecting for water in the transition zone: d ln(Vs)/d ln(Vp)
- ELETTRAHIGHLIGHTS2010-2011 a link between corrugation and thermal
- PHYSICAL REVIEW B 85, 064113 (2012) Constraints on the phase diagram of molybdenum from first-principles free-energy calculations
- P. Lacovig1,2 , M. Pozzo3
- PHYSICAL REVIEW B 85, 024102 (2012) Lattice electrical resistivity of magnetic bcc iron from first-principles calculations
- Ab initio calculation of lattice dynamics and thermodynamic properties of Fen Luo, Ling-Cang Cai, Xiang-Rong Chen, Fu-Qian Jing, and Dario Alf