D. Alfé

M. Gillan, G. D. Price, D. Alfé, 2002, Philosophical Transactions of the Royal Society of London. Series A: Mathematical, Physical and Engineering Sciences.

Schottky defect formation energy in MgO calculated by diffusion Monte Carlo

D. Alfé, M. Gillan, 2005, cond-mat/0503074.

Compositional instability of Earth's solid inner core

C. Davies, D. Gubbins, D. Alfé, 2013 .

Melting of iron under Earth's core conditions from diffusion Monte Carlo free energy calculations.

D. Alfé, E. Sola, 2009, Physical review letters.

Performance of van der Waals Corrected Functionals for Guest Adsorption in the M2(dobdc) Metal–Organic Frameworks

Berend Smit, Dario Alfè, Angelos Michaelides, 2017, The journal of physical chemistry. A.

Equation of state of hexagonal closed packed iron under Earth's core conditions from quantum Monte Carlo calculations

D. Alfé, J. Brodholt, E. Sola, 2009 .

Adsorption and diffusion of water on graphene from first principles

E. Wang, A. Michaelides, G. Kresse, 2011 .

Materials and Molecular Modeling at the Exascale

Ian Bush, P. Hasnip, Matt Probert, 2022, Computing in Science & Engineering.

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

D. Alfé, E. Hernández, J. Brodholt, 2013 .

The stability of bcc-Fe at high pressures and temperatures with respect to tetragonal strain

M. Gillan, G. D. Price, D. Alfé, 2008 .

Ju l 2 00 2 Electron correlation and the phase diagram of Si

D. Alfé, M. Gillan, 2022 .

Benchmarking the performance of density functional theory and point charge force fields in their description of sI methane hydrate against diffusion Monte Carlo.

A. Michaelides, D. Alfé, S. Cox, 2014, The Journal of chemical physics.

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

Lidunka Vočadlo, Dario Alfè, M. J. Gillan, 2003, Nature.

lattice dynamics calculations on the combined effect of temperature and ilicon on the stability of different iron phases in the Earth ’ s inner core lexander

D. Alfé, L. Vočadlo, D. Dobson, 2009 .

Ab initio calculations of the thermodynamics and phase diagram of zirconium

D. Alfé, Qiang Wu, Xiang-Rong Chen, 2008 .

Imaging photoelectron spectromicroscopy: Biological and materials science applications

M. Ciotti, G. Margaritondo, D. Alfé, 1994 .

Tuning dissociation using isoelectronically doped graphene and hexagonal boron nitride: Water and other small molecules.

O. A. von Lilienfeld, A. Michaelides, Yasmine S Al-Hamdani, 2016, The Journal of chemical physics.

First-principles energetics of water clusters and ice: a many-body analysis.

Gábor Csányi, A. Bartók, D. Alfé, 2013, The Journal of chemical physics.

DMC-ICE13: Ambient and high pressure polymorphs of ice from diffusion Monte Carlo and density functional theory.

A. Michaelides, Andrea Zen, D. Alfé, 2022, The Journal of chemical physics.

Probing the nucleation of iron in Earth's core using molecular dynamics simulations of supercooled liquids

C. Davies, D. Alfé, A. Walker, 2021, Physical Review B.

Probing the nucleation of iron in Earth’s core using MD simulations of supercooled liquids

C. Davies, D. Alfé, Alfred J. Wilson, 2021 .

Structural , vibrational and thermodynamic properties of 1 Mg 2 SiO 4 and MgSiO 3 minerals from first-principles 2 simulations

D. Alfé, E. Hernández, J. Brodholt, 2014 .

Ab Initio Molecular Dynamic Simulation on the Elasticity of Mg 3 Al 2 Si 3 O 12 Pyrope

G. D. Price, D. Alfé, Li Li, 2011 .

Elasticity of CaSiO3 perovskite at high pressure and high temperature

G. D. Price, D. Alfé, Li Li, 2006 .

Phase stability of CaSiO 3 perovskite at high pressure and temperature : Insights from ab initio molecular dynamics

G. D. Price, D. Alfé, Li Li, 2006 .

Melting curve of materials: theory versus experiments

M. Gillan, G. D. Price, D. Alfé, 2004 .

Complementary approaches to the ab initio calculation of melting properties

M. Gillan, G. D. Price, D. Alfé, 2001, cond-mat/0111510.

Tight binding molecular dynamics studies of the viscosity of liquid selenium

M. Gillan, D. Bowler, D. Alfé, 2000 .

The particle-in-cell model for ab initio thermodynamics: implications for the elastic anisotropy of the Earth's inner core

University College London, D. Alfé, C. Gannarelli, 2003, physics/0305033.

Ab initio chemical potentials of solid and liquid solutions and the chemistry of the Earth's core

M. Gillan, G. D. Price, D. Alfé, 2001, cond-mat/0111431.

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

M. Gillan, G. D. Price, D. Alfé, 2001, cond-mat/0107307.

The Ab Initio Melting Curve of Aluminium

D. Alfé, L. Vočadlo, 2001, cond-mat/0108460.

Thermodynamic Stability of Fe/O Solid Solution at Inner‐Core Conditions

D. Alfé, M. Gillan, G. D. Price, 2000, cond-mat/0002208.

Thermodynamics of hexagonal-close-packed iron under Earth’s core conditions

M. Gillan, G. D. Price, D. Alfé, 1999, cond-mat/9908400.

Prospecting for water in the transition zone: d ln( Vs)/d ln( Vp)

D. Alfé, Li Li, D. Weidner, 2011 .

Direct observation of a dispersionless impurity band in hydrogenated graphene

M. Dresselhaus, M. Knupfer, T. Pichler, 2011 .

Calculation of properties of crystalline lithium hydride using correlated wave function theory

M. Gillan, F. Manby, D. Alfé, 2009 .

Bulk and surface energetics of crystalline lithium hydride: Benchmarks from quantum Monte Carlo and quantum chemistry

F. Manby, D. Alfé, N. Drummond, 2010, 1007.3687.

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

M. Gillan, D. Alfé, C. Gannarelli, 2004, physics/0409109.

Oxygen in the Earth's core: a first-principles study

London, University College London, Staffordshire, 1998, physics/9809036.

Earth’s ancient dynamo with silicon precipitation

C. Davies, A. Pommier, D. Alfé, 2022 .

Powering Earth's Ancient Dynamo With Silicon Precipitation

C. Davies, A. Pommier, D. Alfé, 2022, Geophysical Research Letters.

Schottky defect formation energy in MgO calculated by diffusion Monte Carlo

D. Alfé, M. Gillan, 2005, cond-mat/0503074.

Local electronic structure and density of edge and facet atoms at Rh nanoclusters self-assembled on a graphene template.

D. Alfé, E. Vesselli, C. Dri, 2012, ACS nano.

Anharmonicity, mechanical instability, and thermodynamic properties of the Cr-Re σ-phase.

A. Pasturel, D. Alfé, S. Fries, 2014, The Journal of chemical physics.

Mechanisms of adsorbing hydrogen gas on metal decorated graphene

A. Michaelides, Yasmine S Al-Hamdani, Andrea Zen, 2022, Physical Review Materials.

Diamond and $β$-tin structures of Si studied with quantum Monte Carlo calculations

R. Needs, D. Alfé, M. Towler, 2004, cond-mat/0407038.

Pressure-induced amorphization of CuFeS2 studied by Fe-57 nuclear resonant inelastic scattering

Y. Ohishi, D. Alfé, Y. Yoda, 2007 .

Theoretical investigation of the high pressure structure, lattice dynamics, phase transition, and thermal equation of state of titanium metal

D. Alfé, Xiang-Rong Chen, L. Cai, 2010 .

Ab-initio melting curve and principal Hugoniot of tantalum

M. Gillan, D. Alfé, C. Cazorla, 2008 .

First-principles simulations of liquid Fe-S under Earth's core conditions

UK., D. Alfé, Keele, 1998, cond-mat/9804035.

First-principles modelling of Earth and planetary materials at high pressures and temperatures

M. Gillan, G. D. Price, D. Alfé, 2006 .

Quantum Monte Carlo calculations of the structural properties and the B1-B2 phase transition of MgO

M. Alfredsson, R. Needs, D. Alfé, 2005, cond-mat/0502510.

Phonon density of states and compression behavior in iron sulfide under pressure.

D. Alfé, E. Alp, W. Sturhahn, 2004, Physical review letters.

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

London, University College London, Wien, 1999, cond-mat/9905319.

A new belt-type apparatus for neutron-based rheological measurements at gigapascal pressures

M. Daymond, J. Mecklenburgh, D. Alfé, 2005 .

Transfer of oxygen to Earth's core from a long-lived magma ocean

C. Davies, D. Gubbins, D. Alfé, 2020, Earth and Planetary Science Letters.

Partitioning of Oxygen Between Ferropericlase and Earth's Liquid Core

C. Davies, D. Gubbins, D. Alfé, 2018 .

Beyond GGA total energies for solids and surfaces.

Andrea Zen, M. Rossi, D. Alfé, 2022, The Journal of chemical physics.

Erratum: High-temperature behavior of supported graphene: Electron-phonon coupling and substrate-induced doping [Phys. Rev. B86, 161402(R) (2012)]

R. Hatch, D. Alfé, S. Ulstrup, 2016 .

HREEL spectra of various oxygen structures on Rh( 110)

M. Kiskinova, D. Alfé, P. Rudolf, 1993 .

Phonon Softening and Elastic Instabilities in the Cubic-to-Orthorhombic Structural Transition of CsH

Stefano de Gironcoli, S. Baroni, A. M. Saitta, 1996, Physical Review Letters.

Hydrogen dissociation on Mg(0001) studied via quantum Monte Carlo calculations

D. Alfé, M. Pozzo, 2008, 0811.3313.

First-principles calculation of transport coefficients

M. Gillan, D. Alfé, 1998, cond-mat/9805082.

Publisher's Note: Growth of Dome-Shaped Carbon Nanoislands on Ir(111): The Intermediate between Carbidic Clusters and Quasi-Free-Standing Graphene [Phys. Rev. Lett. 103, 166101 (2009)]

D. Alfé, P. Lacovig, P. Vilmercati, 2009 .

Melting curve of tantalum from first principles

M. Gillan, D. Alfé, C. Cazorla, 2007 .

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

D. Alfé, M. Pozzo, 2008, 0811.2342.

Structure of graphene and a surface carbide grown on the (0001) surface of rhenium

D. Alfé, J. Coraux, M. Pozzo, 2020, 2011.09171.

Thermal and electrical conductivity of iron at Earth’s core conditions

C. Davies, D. Gubbins, D. Alfé, 2012, Nature.

On core convection and the geodynamo: Effects of high electrical and thermal conductivity

C. Davies, D. Gubbins, D. Alfé, 2015 .

Transport properties for liquid silicon-oxygen-iron mixtures at Earth's core conditions

C. Davies, D. Gubbins, D. Alfé, 2012, 1211.4718.

Can the Earth's dynamo run on heat alone?

M. Gillan, G. Masters, G. D. Price, 2003 .

Composition and temperature of the Earth's core constrained by combining ab initio calculations and seismic data

M. Gillan, G. D. Price, D. Alfé, 2002 .

Toward Accurate Adsorption Energetics on Clay Surfaces

A. Michaelides, L. Roch, Andrea Zen, 2016, The journal of physical chemistry. C, Nanomaterials and interfaces.

Structure, hydrogen bonding and thermal expansion of ammonium carbonate monohydrate

D. Alfé, E. Hernández, A. Fortes, 2014, Acta crystallographica Section B, Structural science, crystal engineering and materials.

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

D. Alfé, E. Hernández, J. Brodholt, 2015 .

Ab initio molecular dynamic simulation on the elasticity of Mg3Al2Si3O12 pyrope

G. D. Price, D. Alfé, Li Li, 2011 .

Towards reconciling experimental and computational determinations of Earth's core thermal conductivity

C. Davies, D. Alfé, M. Pozzo, 2022, Earth and Planetary Science Letters.

Electrical resistivity of solid and liquid Cu up to 5 GPa: Decrease along the melting boundary

D. Alfé, R. Secco, M. Pozzo, 2017 .

The Ab Initio Treatment of High-Pressure and High-Temperature Mineral Properties and Behavior

D. Alfé, 2015 .

Constraints frommaterial properties on the dynamics and evolution of Earth ’ s core

C. Davies, D. Gubbins, D. Alfé, 2015 .

Electrical and thermal conductivity of liquid sodium from first-principles calculations

M. Desjarlais, D. Alfé, M. Pozzo, 2011 .

Bottom-up approach for the low-cost synthesis of graphene-alumina nanosheet interfaces using bimetallic alloys

A. Locatelli, T. Menteş, D. Alfé, 2014, Nature Communications.

The energetics of oxide surfaces by quantum Monte Carlo

D. Alfé, M. Gillan, 2006 .

First-principles calculations of elastic and electronic properties of NbB2 under pressure

D. Alfé, G. Ji, Xiang-Rong Chen, 2009, Journal of physics. Condensed matter : an Institute of Physics journal.

Non-local Effects on Oxygen-Induced Surface Core Level Shifts of Re(0001)

D. Alfé, E. Hernández, E. Vesselli, 2012 .

The kinetics of homogeneous melting beyond the limit of superheating.

D. Alfé, C. Cazorla, M. Gillan, 2011, The Journal of chemical physics.

Perspective: How good is DFT for water?

M. Gillan, A. Michaelides, D. Alfé, 2016, The Journal of chemical physics.

Hard Numbers for Large Molecules: Toward Exact Energetics for Supramolecular Systems.

Alexandre Tkatchenko, Dario Alfè, Robert A DiStasio, 2014, The journal of physical chemistry letters.

Free Energies of Fe‐O‐Si Ternary Liquids at High Temperatures and Pressures: Implications for the Evolution of the Earth's Core Composition

Gábor Csányi, D. Alfé, Jin Liu, 2022, Geophysical Research Letters.

Structural and thermodynamic properties of compressed palladium: Ab initio and molecular dynamics study

F. Jing, D. Alfé, Zhong-Li Liu, 2011 .

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

Dario Alfè, D. M. Duffy, D. Alfé, 2008 .

Melting curve of face-centred-cubic nickel from first principles calculations

D. Alfé, M. Pozzo, 2013, 1307.4061.

Melting curve and Hugoniot of molybdenum up to 400 GPa by ab initio simulations

D. Alfé, C. Cazorla, S. Taioli, 2007, 0706.1018.

Ab initio melting curve of copper by the phase coexistence approach.

G. D. Price, D. Alfé, L. Vočadlo, 2004, The Journal of chemical physics.

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

Dario Alfè, D. Alfé, 2009, Comput. Phys. Commun..

FeO Content of Earth’s Liquid Core

C. Davies, D. Gubbins, D. Alfé, 2019, Physical Review X.

Ab initio thermodynamics and phase diagram of solid magnesium: a comparison of the LDA and GGA.

G. D. Price, D. Alfé, S. Mehta, 2006, The Journal of chemical physics.

Recent Developments in ab initio Thermodynamics

M. Gillan, G. Kresse, G. Wijs, 2000 .

Including the effects of pressure and stress in thermodynamic functions

L. Höglund, M. Jacobs, D. Alfé, 2014 .

Comment on "Molybdenum at high pressure and temperature: melting from another solid phase".

D. Alfé, C. Cazorla, M. Gillan, 2008, Physical review letters.

Ab initio melting curve of molybdenum by the phase coexistence method.

D. Alfé, C. Cazorla, S. Taioli, 2007, The Journal of chemical physics.

Ab initio calculation of lattice dynamics and thermodynamic properties of beryllium

F. Jing, D. Alfé, F. Luo, 2012 .

Melting properties of a simple tight-binding model of transition metals. I. The region of half-filled d-band.

D. Alfé, C. Cazorla, M. Gillan, 2009, The Journal of chemical physics.

A simple tight-binding model for the study of 4d transition metals under pressure

M. Gillan, D. Alfé, C. Cazorla, 2011 .

Effect of the exchange-correlation energy and temperature on the generalized phase diagram of the 4d transition metals

D. Alfé, C. Cazorla, M. Gillan, 2008 .

Melting line of calcium characterized by in situ LH-DAC XRD and first-principles calculations

D. Alfé, M. Pozzo, D. Errandonea, 2021, Scientific Reports.

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

M. Gillan, D. Alfé, C. Cazorla, 2011, 1105.0644.

How strongly do hydrogen and water molecules stick to carbon nanomaterials

A. Michaelides, Yasmine S Al-Hamdani, D. Alfé, 2017, 1702.03007.

Binding of hydrogen on benzene, coronene, and graphene from quantum Monte Carlo calculations.

Dario Alfè, Angelos Michaelides, Jie Ma, 2011, The Journal of chemical physics.

Ab initio calculations on the free energy and high P-T elasticity of face-centred-cubic iron

G. D. Price, D. Alfé, L. Vočadlo, 2008 .

First-principles simulations of direct coexistence of solid and liquid aluminum

Dario Alfe, D. Alfé, 2003, cond-mat/0308226.

Translucency of Graphene to van der Waals Forces Applies to Atoms/Molecules with Different Polar Character.

D. Alfé, E. Hernández, P. Lacovig, 2019, ACS nano.

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

D. Alfé, M. Pozzo, L. Pourovskii, 2020, Nature Communications.

Gross thermodynamics of two-component core convection

M. Gillan, G. Masters, G. D. Price, 2004 .

Ab initio free energy calculations on the polymorphs of iron at core conditions

M. Gillan, G. D. Price, D. Alfé, 2000 .

Partitioning of sulfur between solid and liquid iron under Earth’s core conditions: Constraints from atomistic simulations with machine learning potentials

Gábor Csányi, D. Alfé, Zhigang Zhang, 2020, Geochimica et Cosmochimica Acta.

Assessing the inner core nucleation paradox with atomic-scale simulations

C. Davies, D. Alfé, M. Pozzo, 2019, Earth and Planetary Science Letters.

Temperature of the inner-core boundary of the Earth: Melting of iron at high pressure from first-principles coexistence simulations

D. Alfé, 2009, 0902.1831.

Iron at Earth’s Core Conditions from First Principles Calculations

D. Alfé, 2010 .

Theory and Practice – The Ab Initio Treatment of High-Pressure and -Temperature Mineral Properties and Behavior

D. Alfé, 2007 .

A new scheme for fixed node diffusion quantum Monte Carlo with pseudopotentials: Improving reproducibility and reducing the trial-wave-function bias.

A. Michaelides, Andrea Zen, D. Alfé, 2019, The Journal of chemical physics.

Spin-flop ordering from frustrated ferro- and antiferromagnetic interactions: a combined theoretical and experimental study of a Mn/Fe(100) monolayer.

A. Dal Corso, S. Baroni, D. Sarma, 2005, Physical Review Letters.

Fine tuning of graphene-metal adhesion by surface alloying

A. Locatelli, T. Menteş, D. Alfé, 2013, Scientific Reports.

Energy benchmarks for methane-water systems from quantum Monte Carlo and second-order Møller-Plesset calculations.

F. Manby, D. Alfé, M. Gillan, 2015, The Journal of chemical physics.

Analyzing the errors of DFT approximations for compressed water systems.

Gábor Csányi, A. Bartók, D. Alfé, 2014, The Journal of chemical physics.

Assessing the accuracy of quantum Monte Carlo and density functional theory for energetics of small water clusters.

F. Manby, D. Alfé, M. Towler, 2012, The Journal of chemical physics.

Unusual reversibility in molecular break-up of PAHs: the case of pentacene dehydrogenation on Ir(111)

D. Alfé, P. Lacovig, M. Pozzo, 2020, Chemical science.

Comparison of polynomial approximations to speed up planewave-based quantum Monte Carlo calculations

Richard G. Hennig, Dario Alfè, C. J. Umrigar, 2013, J. Comput. Phys..

Enhancing the Accuracy of Ab Initio Molecular Dynamics by Fine Tuning of Effective Two-Body Interactions: Acetonitrile as a Test Case.

V. Barone, M. Pagliai, D. Alfé, 2021, The journal of physical chemistry. A.

Properties of the water to boron nitride interaction: From zero to two dimensions with benchmark accuracy.

A. Tkatchenko, A. Michaelides, G. Kresse, 2017, The Journal of chemical physics.

A comparison between quantum chemistry and quantum Monte Carlo techniques for the adsorption of water on the (001) LiH surface

George H. Booth, M. Gillan, A. Michaelides, 2017, The Journal of chemical physics.

Transport coefficients of liquids from first principles

M. Gillan, G. Kresse, G. Wijs, 1999 .

Ab initio lattice dynamics calculations on the combined effect of temperature and silicon on the stability of different iron phases in the Earth's inner core

D. Alfé, L. Vočadlo, D. Dobson, 2010 .

Temperature and composition of the Earth's core

M. Gillan, G. D. Price, D. Alfé, 2007 .

Boosting the accuracy and speed of quantum Monte Carlo: Size consistency and time step

M. Gillan, A. Michaelides, Andrea Zen, 2016, 1605.08706.

Constraining the Si composition and thermal history of Earth's liquid core from ab initio calculations

C. Davies, A. Pommier, D. Alfé, 2022 .

Phonon Density of States of Iron up to 153 Gigapascals

M. Gillan, H. Mao, J. Shu, 2001, Science.

Ab initio statistical mechanics of surface adsorption and desorption. I. H2O on MgO (001) at low coverage.

M. Gillan, D. Alfé, M. Gillan, 2007, The Journal of chemical physics.

Absolute rate of thermal desorption from first-principles simulation

D. Alfé, M. Gillan, 2006, Journal of physics. Condensed matter : an Institute of Physics journal.

The reconstruction of Rh(001) upon oxygen adsorption

Stefano de Gironcoli, France., UK., 1998, cond-mat/9804031.

Atomic Undercoordination in Ag Islands on Ru(0001) Grown via Size-Selected Cluster Deposition: An Experimental and Theoretical High-Resolution Core-Level Photoemission Study

D. Alfé, P. Lacovig, U. Heiz, 2021, The journal of physical chemistry. C, Nanomaterials and interfaces.

The reconstruction of nickel and rhodium (001) surfaces upon carbon, nitrogen or oxygen adsorptions

Stefano de Gironcoli, S. Baroni, D. Alfé, 1998, cond-mat/9812038.

Thermal stability of corrugated epitaxial graphene grown on Re(0001).

A. Locatelli, T. Menteş, D. Alfé, 2011, Physical review letters.

Growth of dome-shaped carbon nanoislands on Ir(111): the intermediate between carbidic clusters and quasi-free-standing graphene.

Dario Alfè, Monica Pozzo, Paolo Lacovig, 2009, Physical review letters.

Exploring 2D materials at surfaces through synchrotron-based core-level photoelectron spectroscopy

D. Alfé, P. Lacovig, S. Lizzit, 2023, Surface Science Reports.

Ab initio molecular dynamics, a simple algorithm for charge extrapolation

D. Alfé, 1999 .

Comparative study of water dissociation on Rh(111) and Ni(111) studied with first principles calculations.

D. Alfé, M. Pozzo, R. Rosei, 2007, The Journal of chemical physics.

Structural relaxation and low-energy properties of twisted bilayer graphene

V. Cataudella, P. Lucignano, D. Alfé, 2020, 2004.14323.

Crucial role of atomic corrugation on the flat bands and energy gaps of twisted bilayer graphene at the magic angle θ∼1.08∘

V. Cataudella, P. Lucignano, D. Alfé, 2019, Physical Review B.

High‐precision calculation of Hartree‐Fock energy of crystals

Frederick R. Manby, Stefano de Gironcoli, Dario Alfè, 2008, J. Comput. Chem..

Ab initio molecular dynamics simulations for thermal equation of state of B2-type NaCl

M. Alfredsson, G. D. Price, S. Ono, 2008 .

The water-benzene interaction: insight from electronic structure theories.

Enge Wang, Dario Alfè, Angelos Michaelides, 2009, The Journal of chemical physics.

Nuclear quantum effects on the high pressure melting of dense lithium.

E. Wang, Xin-Zheng Li, D. Alfé, 2015, The Journal of chemical physics.

On the room-temperature phase diagram of high pressure hydrogen: an ab initio molecular dynamics perspective and a diffusion Monte Carlo study.

Enge Wang, Dario Alfè, Xinguo Ren, 2014, The Journal of chemical physics.

Nanoscale π–π stacked molecules are bound by collective charge fluctuations

A. Tkatchenko, D. Alfé, J. Hermann, 2017, Nature Communications.

Evidence for stable square ice from quantum Monte Carlo

A. Michaelides, Andrea Zen, D. Alfé, 2016, 1611.06718.

On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures.

A. Tkatchenko, R. Car, M. Scheffler, 2013, The Journal of chemical physics.

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

D. Alfé, E. Hernández, J. Brodholt, 2015 .

Adsorption of a water molecule on the MgO(100) surface as described by cluster and slab models.

M. Gillan, K. Jordan, D. Alfé, 2012, Physical chemistry chemical physics : PCCP.

Carbon Partitioning Between the Earth's Inner and Outer Core

Yunguo Li, D. Alfé, L. Vočadlo, 2019, Journal of Geophysical Research: Solid Earth.

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

D Alfè, S. Sanvito, D. Alfé, 2012, The Journal of chemical physics.

The structure of iron under the conditions of the Earth's inner core

M. Gillan, G. D. Price, D. Alfé, 1999 .

Interfacial two-dimensional oxide enhances photocatalytic activity of graphene/titania via electronic structure modification

D. Lizzit, P. Fornasiero, D. Alfé, 2020, Carbon.

Elasticity of Mg2SiO4 ringwoodite at mantle conditions

G. D. Price, D. Alfé, Li Li, 2006 .

Physisorption of Water on Graphene: Subchemical Accuracy from Many-Body Electronic Structure Methods.

A. Michaelides, G. Kresse, Andrea Zen, 2018, The journal of physical chemistry letters.

On the physisorption of water on graphene: Sub-chemical accuracy from many-body electronic structure methods

A. Michaelides, G. Kresse, Andrea Zen, 2018 .

Cooperative interplay of van der Waals forces and quantum nuclear effects on adsorption: H at graphene and at coronene.

J. Klimeš, A. Michaelides, E. R. M. Davidson, 2014, ACS nano.

Communication: Water on hexagonal boron nitride from diffusion Monte Carlo.

O. A. von Lilienfeld, A. Michaelides, Yasmine S Al-Hamdani, 2015, The Journal of chemical physics.

Unravelling the roles of surface chemical composition and geometry for the graphene–metal interaction through C1s core-level spectroscopy

D. Alfé, P. Lacovig, N. Jabeen, 2015 .

Can homogeneous nucleation resolve the inner core nucleation paradox?

C. Davies, D. Alfé, A. Walker, 2023, Earth and Planetary Science Letters.

Properties and evolution of the Earth's core and geodynamo

Dario Alfè, Francis Nimmo, F. Nimmo, 2007 .

An ab initio study of the relative stabilities and equations of state of Fe3S polymorphs

G. D. Price, D. Alfé, L. Vočadlo, 2001, Mineralogical Magazine.

An ab initio study of the relative stabilities and equations of state of Fe 3 S polymorphs

G. D. Price, D. Alfé, L. Vočadlo, 2005 .

Petascale computing opens new vistas for quantum Monte

D. Alfé, M. Towler, M. Gillan, 2011 .

Ab initio statistical mechanics of surface adsorption and desorption. II. Nuclear quantum effects.

D. Alfé, M. Gillan, Dario Alfè, 2010, The Journal of chemical physics.

Molecular Lifting, Twisting, and Curling during Metal-Assisted Polycyclic Hydrocarbon Dehydrogenation.

D. Alfé, P. Lacovig, N. Jabeen, 2016, Journal of the American Chemical Society.

First-Principles Modeling of Non-Covalent Interactions in Supramolecular Systems: The Role of Many-Body Effects.

Alexandre Tkatchenko, Dario Alfè, A. Tkatchenko, 2012, Journal of chemical theory and computation.

Extension of molecular electronic structure methods to the solid state: computation of the cohesive energy of lithium hydride.

M. Gillan, F. Manby, D. Alfé, 2006, Physical chemistry chemical physics : PCCP.

Hydrogen bonds and van der waals forces in ice at ambient and high pressures.

A. Tkatchenko, R. Car, M. Scheffler, 2011, Physical review letters.

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

M. Gillan, D. Alfé, M. Gillan, 2004, cond-mat/0407037.

First principles calculations on the diffusivity and viscosity of liquid Fe–S at experimentally accessible conditions

Geoffrey D. Price, Lidunka Vočadlo, Dario Alfè, 2000 .

Mg partitioning between solid and liquid iron under the Earth’s core conditions

Yunguo Li, D. Alfé, L. Vočadlo, 2018 .

Structure and elasticity of hydrous ringwoodite: A first principle investigation

D. Alfé, Li Li, J. Brodholt, 2009 .

The melting curve of iron from quantum mechanics calculations

M. Gillan, G. D. Price, D. Alfé, 2004 .

Ab initio molecular dynamics study of elasticity of akimotoite MgSiO3 at mantle conditions

G. D. Price, D. Alfé, Li Li, 2009 .

Influence of oxygen on electronic correlation and transport in iron in the outer Earth's core

M. Aichhorn, D. Alfé, M. Pozzo, 2023, 2304.13962.

Hydrogen dissociation and diffusion on Ni- and Ti-doped Mg(0001) surfaces.

S. French, D. Alfé, M. Pozzo, 2008, The Journal of chemical physics.

Ab-initio simulations of magnetic iron sulphides

Stephen A. Wells, John P. Brodholt, Dario Alfè, 2005 .

Melting curve of MgO from first-principles simulations.

D. Alfé, 2005, Physical review letters.

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

D. Quigley, D. Alfé, B. Slater, 2014, The Journal of chemical physics.

Zero-temperature generalized phase diagram of the 4d transition metals under pressure

D. Alfé, C. Cazorla, M. Gillan, 2008, 0803.1904.

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

Gábor Csányi, A. Bartók, D. Alfé, 2013, The Journal of chemical physics.

Benchmarking DFT surface energies with quantum Monte Carlo

D. Alfé, M. Gillan, E. Sola, 2009 .

LETTER TO THE EDITOR: Linear-scaling quantum Monte Carlo technique with non-orthogonal localized orbitals

D. Alfé, M. Gillan, 2004, cond-mat/0404578.

Benchmarking DFT surface energies with quantum Monte

Carlo, D. Alfé, M. Gillan, 2009 .

Examining the power supplied to Earth's dynamo by magnesium precipitation and radiogenic heat production

C. Davies, D. Alfé, M. Pozzo, 2023, Physics of the Earth and Planetary Interiors.

Exchange-correlation energy and the phase diagram of Si

Astronomy, University College London, U. D. O. Physics, 2002, cond-mat/0207531.

Melting temperature of tungsten from two ab initio approaches

Dario Alfè, A. van de Walle, L. G. Wang, 2011 .

Thermodynamics of liquid iron under Earth's core conditions

M. Gillan, G. D. Price, D. Alfé, 2002 .

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

D. Alfé, M. Pozzo, 2008, 0801.2865.

Epitaxy of nanocrystalline silicon carbide on Si(111) at room temperature.

S. Iannotta, L. Nasi, G. Salviati, 2012, Journal of the American Chemical Society.

Bottom-up approach for the low-cost synthesis of graphene-alumina nanosheet interfaces using bimetallic alloys

A. Locatelli, T. Menteş, D. Alfé, 2014, Nature Communications.

A Viewpoint on: Growth of Dome-Shaped Carbon Nanoislands on Ir(111): The Intermediate between Carbidic Clusters and Quasi-Free-Standing Graphene

D. Alfé, P. Lacovig, P. Vilmercati, 2009 .

Thermal expansion of supported and freestanding graphene: lattice constant versus interatomic distance.

Dario Alfè, Monica Pozzo, Paolo Lacovig, 2011, Physical review letters.

Interaction between water and carbon nanostructures: How good are current density functional approximations?

A. Michaelides, Andrea Zen, D. Alfé, 2019, The Journal of chemical physics.

Nuclear quantum effects on the high pressure melting of dense lithium.

E. Wang, Xin-Zheng Li, D. Alfé, 2015, The Journal of chemical physics.

Lattice electrical resistivity of magnetic bcc iron from first-principles calculations

Dario Alfè, Michael P. Desjarlais, Monica Pozzo, 2012 .

Dehydrogenation of pure and Ti-doped Na 3AlH 6 surfaces from first principles calculations

D. Alfé, M. Pozzo, 2011 .

A new scheme for fixed node diffusion quantum Monte Carlo with pseudopotentials: Improving reproducibility and reducing the trial-wave-function bias.

A. Michaelides, Andrea Zen, D. Alfé, 2019, The Journal of chemical physics.