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Hydrogen dissociation and diffusion on transition metal (= Ti, Zr, V, Fe, Ru, Co, Rh, Ni, Pd, Cu, Ag)-doped Mg(0001) surfaces

International journal of hydrogen energy, 2009-02, Vol.34 (4), p.1922-1930

2009

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Compositional instability of Earth's solid inner core

Geophysical research letters, 2013-03, Vol.40 (6), p.1084-1088

2013

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Structural properties and enthalpy of formation of magnesium hydride from quantum Monte Carlo calculations

Physical review. B, Condensed matter and materials physics, 2008-03, Vol.77 (10), Article 104103

2008

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Communication: On the stability of ice 0, ice i, and I h

The Journal of chemical physics, 2014-10, Vol.141 (16)

2014

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The incorporation of water into lower-mantle perovskites: A first-principles study

Earth and planetary science letters, 2013-02, Vol.364, p.37-43

2013

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Ground state of a spin-crossover molecule calculated by diffusion Monte Carlo

Physical review. B, Condensed matter and materials physics, 2013-05, Vol.87 (20), Article 205114

2013

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The competition for graphene formation on Re(0001): A complex interplay between carbon segregation, dissolution and carburisation

Carbon (New York), 2014-07, Vol.73, p.389-402

2014

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PHON: A program to calculate phonons using the small displacement method

Computer physics communications, 2009-12, Vol.180 (12), p.2622-2633

Alfe, D

2009

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Efficient localized basis set for quantum Monte Carlo calculations on condensed matter

Physical review. B, Condensed matter and materials physics, 2004-10, Vol.70 (16), p.161101.1-161101.4, Article 161101

2004

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Structural, vibrational and thermodynamic properties of Mg2SiO4 and MgSiO3 minerals from first-principles simulations

Physics of the earth and planetary interiors, 2015-03, Vol.240, p.1-24

2015

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Melting curve of tantalum from first principles

Physical review. B, Condensed matter and materials physics, 2007-06, Vol.75 (21), Article 214103

2007

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Assessment of density functional theory for iron(II) molecules across the spin-crossover transition

The Journal of chemical physics, 2012-09, Vol.137 (12), p.124303-124303

2012

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Possible thermal and chemical stabilization of body-centred-cubic iron in the Earth's core

Nature (London), 2003-07, Vol.424 (6948), p.536-539

2003

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Iron under Earth’s core conditions: Liquid-state thermodynamics and high-pressure melting curve from ab initio calculations

Physical review. B, Condensed matter, 2002-04, Vol.65 (16), Article 165118

2002

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Electronic correlations and transport in iron at Earth’s core conditions

Nature communications, 2020-08, Vol.11 (1), p.4105-4105, Article 4105

2020

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Development of an electron-temperature-dependent interatomic potential for molecular dynamics simulation of tungsten under electronic excitation

Physical review. B, Condensed matter and materials physics, 2008-12, Vol.78 (22), Article 224304

2008

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Including the effects of pressure and stress in thermodynamic functions

Physica Status Solidi. B: Basic Solid State Physics, 2014-01, Vol.251 (1), p.81-96

2014

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Partitioning of Oxygen Between Ferropericlase and Earth's Liquid Core

Geophysical research letters, 2018-06, Vol.45 (12), p.6042-6050

2018

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Schottky defect formation energy in MgO calculated by diffusion Monte Carlo

Physical review. B, Condensed matter and materials physics, 2005-06, Vol.71 (22), p.220101.1-220101.3, Article 220101

2005

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The axial ratio of hcp iron at the conditions of the Earth’s inner core

Physics of the earth and planetary interiors, 2005-09, Vol.152 (1), p.67-77

2005

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The kinetics of homogeneous melting beyond the limit of superheating

The Journal of chemical physics, 2011-07, Vol.135 (2), p.024102-024102-8

2011

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Constraints on the phase diagram of molybdenum from first-principles free-energy calculations

Physical review. B, Condensed matter and materials physics, 2012-02, Vol.85 (6), Article 064113

2012

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Structure and dynamics of liquid iron under Earth’s core conditions

Physical review. B, Condensed matter, 2000-01, Vol.61 (1), p.132-142

2000

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Energy benchmarks for water clusters and ice structures from an embedded many-body expansion

The Journal of chemical physics, 2013-09, Vol.139 (11), p.114101-114101

2013

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Communication: energy benchmarking with quantum Monte Carlo for water nano-droplets and bulk liquid water

The Journal of chemical physics, 2013-06, Vol.138 (22), p.221102-221102

2013

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Hydrogen dissociation and diffusion on transition metal (= Ti, Zr, V, Fe, Ru, Co, Rh, Ni, Pd, Cu, Ag)-doped Mg(0001) surfaces

Compositional instability of Earth's solid inner core

Structural properties and enthalpy of formation of magnesium hydride from quantum Monte Carlo calculations

Communication: On the stability of ice 0, ice i, and I h

The incorporation of water into lower-mantle perovskites: A first-principles study

Ground state of a spin-crossover molecule calculated by diffusion Monte Carlo

The competition for graphene formation on Re(0001): A complex interplay between carbon segregation, dissolution and carburisation

PHON: A program to calculate phonons using the small displacement method

Efficient localized basis set for quantum Monte Carlo calculations on condensed matter

Structural, vibrational and thermodynamic properties of Mg2SiO4 and MgSiO3 minerals from first-principles simulations

Melting curve of tantalum from first principles

Assessment of density functional theory for iron(II) molecules across the spin-crossover transition

Possible thermal and chemical stabilization of body-centred-cubic iron in the Earth's core

Iron under Earth’s core conditions: Liquid-state thermodynamics and high-pressure melting curve from ab initio calculations

Electronic correlations and transport in iron at Earth’s core conditions

Development of an electron-temperature-dependent interatomic potential for molecular dynamics simulation of tungsten under electronic excitation

Including the effects of pressure and stress in thermodynamic functions

Partitioning of Oxygen Between Ferropericlase and Earth's Liquid Core

Schottky defect formation energy in MgO calculated by diffusion Monte Carlo

The axial ratio of hcp iron at the conditions of the Earth’s inner core

The kinetics of homogeneous melting beyond the limit of superheating

Constraints on the phase diagram of molybdenum from first-principles free-energy calculations

Structure and dynamics of liquid iron under Earth’s core conditions

Energy benchmarks for water clusters and ice structures from an embedded many-body expansion

Communication: energy benchmarking with quantum Monte Carlo for water nano-droplets and bulk liquid water

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