List of works - Dario Alfè

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

scientific article published on May 2017

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

scientific article published on 01 October 2019

Ab initio melting curve of copper by the phase coexistence approach

scientific article published on 01 February 2004

Ab initio melting curve of molybdenum by the phase coexistence method

scientific article published on 01 May 2007

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

scientific article published on 01 September 2007

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

scientific article published on 01 November 2006

Absolute rate of thermal desorption from first-principles simulation

scientific article published on 24 August 2006

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

scientific article published on 26 April 2012

Analyzing the errors of DFT approximations for compressed water systems

scientific article

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

scientific article published on 01 April 2014

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

scientific article published on 01 June 2012

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

scientific article published in September 2012

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

scientific article

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

scientific article

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

scientific article published on 23 July 2008

Communication: On the stability of ice 0, ice i, and Ih

scientific article published on 01 October 2014

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

scientific article published on 01 May 2015

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

scientific article published on 01 June 2013

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

scientific article published on 01 April 2007

Constraints on the composition of the Earth's core from ab initio calculations

scientific article published in Nature

Cooperative Interplay of van der Waals Forces and Quantum Nuclear Effects on Adsorption: H at Graphene and at Coronene

scientific article published on 17 October 2014

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

scientific article published on 14 August 2020

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

scientific article published on 01 September 2015

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

scientific article published on September 2013

Epitaxy of Nanocrystalline Silicon Carbide on Si(111) at Room Temperature

scientific article published on 15 October 2012

Fast and accurate quantum Monte Carlo for molecular crystals.

scientific article published on 5 February 2018

Fine tuning of graphene-metal adhesion by surface alloying

scientific article published on January 2013

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

scientific article published on 18 October 2012

First-principles calculations of elastic and electronic properties of NbB(2) under pressure

scientific article published on 10 December 2008

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

scientific article published in December 2013

First-principles simulations of lithium melting: stability of the bcc phase close to melting

scientific article published on 03 May 2010

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

scientific article published on 12 October 2009

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

scientific article published on 17 February 2014

High-precision calculation of Hartree-Fock energy of crystals

scientific article published on 01 October 2008

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

scientific article published on 25 October 2011

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

scientific article published in March 2008

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

scientific article published on 01 October 2019

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

scientific article published on 20 March 2012

Materials and Molecular Modeling at the Exascale

scientific article published on 07 January 2022

Melting curve of MgO from first-principles simulations

scientific article published on 15 June 2005

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

scientific article published on 14 August 2009

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

scientific article published on 01 May 2009

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

scientific article published on 12 February 2016

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

scientific article published on 07 February 2017

Non-adiabatic ab initio molecular dynamics of supersonic beam epitaxy of silicon carbide at room temperature.

scientific article published in January 2013

Nuclear quantum effects on the high pressure melting of dense lithium

scientific article published on 01 February 2015

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

scientific article

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

scientific article published on 01 July 2014

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

scientific article published on 24 April 2017

Perspective: How good is DFT for water? ⬇️

scientific article published on April 2016

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

scientific article published on 04 November 2004

Phonon density of states of iron up to 153 gigapascals

scientific article published on 01 May 2001

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

scientific article published on 10 January 2019

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

scientific article published in Nature

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

scientific article published in July 2017

Proton ordering in cubic ice and hexagonal ice; a potential new ice phase—XIc

scientific article (publication date: 2011)

Saturation of electrical resistivity of solid iron at Earth's core conditions.

scientific article

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

scientific article published on 06 September 2005

Structure of magnesium selenate enneahydrate, MgSeO4·9H2O, from 5 to 250 K using neutron time-of-flight Laue diffraction.

scientific article

Structure, hydrogen bonding and thermal expansion of ammonium carbonate monohydrate

scientific article published on December 2014

The ab initio simulation of the Earth's core

scientific article

The formation and evolution of Earth’s inner core.

The kinetics of homogeneous melting beyond the limit of superheating

scientific article published on 01 July 2011

The role of steps in the dissociation of H(2) on Mg(0001)

scientific article published on 29 January 2009

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

scientific article published in April 2009

Thermal Stability of Corrugated Epitaxial Graphene Grown on Re(0001)

scientific article published on 25 May 2011

Thermal and electrical conductivity of iron at Earth's core conditions.

scientific article

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

scientific article published on 29 March 2011

Toward Accurate Adsorption Energetics on Clay Surfaces ⬇️

scientific article published on 31 October 2016

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

scientific article published on 10 October 2019

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

scientific article published on 01 April 2016

Water on BN doped benzene: A hard test for exchange-correlation functionals and the impact of exact exchange on weak binding ⬇️

scientific article published on 01 November 2014

List of works by Dario Alfè

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

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

Ab initio melting curve of copper by the phase coexistence approach

Ab initio melting curve of molybdenum by the phase coexistence method

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

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

Absolute rate of thermal desorption from first-principles simulation

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

Analyzing the errors of DFT approximations for compressed water systems

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

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

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

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

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

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

Communication: On the stability of ice 0, ice i, and Ih

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

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

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

Constraints on the composition of the Earth's core from ab initio calculations

Cooperative Interplay of van der Waals Forces and Quantum Nuclear Effects on Adsorption: H at Graphene and at Coronene

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

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

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

Epitaxy of Nanocrystalline Silicon Carbide on Si(111) at Room Temperature

Fast and accurate quantum Monte Carlo for molecular crystals.

Fine tuning of graphene-metal adhesion by surface alloying

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

First-principles calculations of elastic and electronic properties of NbB(2) under pressure

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

First-principles simulations of lithium melting: stability of the bcc phase close to melting

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

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

High-precision calculation of Hartree-Fock energy of crystals

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

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

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

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

Materials and Molecular Modeling at the Exascale

Melting curve of MgO from first-principles simulations

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

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

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

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

Non-adiabatic ab initio molecular dynamics of supersonic beam epitaxy of silicon carbide at room temperature.

Nuclear quantum effects on the high pressure melting of dense lithium

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

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

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

Perspective: How good is DFT for water? ⬇️

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

Phonon density of states of iron up to 153 gigapascals

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

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

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

Proton ordering in cubic ice and hexagonal ice; a potential new ice phase—XIc

Saturation of electrical resistivity of solid iron at Earth's core conditions.

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

Structure of magnesium selenate enneahydrate, MgSeO4·9H2O, from 5 to 250 K using neutron time-of-flight Laue diffraction.

Structure, hydrogen bonding and thermal expansion of ammonium carbonate monohydrate

The ab initio simulation of the Earth's core

The formation and evolution of Earth’s inner core.

The kinetics of homogeneous melting beyond the limit of superheating

The role of steps in the dissociation of H(2) on Mg(0001)

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

Thermal Stability of Corrugated Epitaxial Graphene Grown on Re(0001)

Thermal and electrical conductivity of iron at Earth's core conditions.

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

Toward Accurate Adsorption Energetics on Clay Surfaces ⬇️

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

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

Water on BN doped benzene: A hard test for exchange-correlation functionals and the impact of exact exchange on weak binding ⬇️