Lista de obras - Dario Alfè - Dominio Público Uruguay

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

artículo científico publicado en 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

artículo científico publicado en 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

artículo científico publicado en 2006

Absolute rate of thermal desorption from first-principles simulation

artículo científico publicado en 2006

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

artículo científico publicado en 2012

Analyzing the errors of DFT approximations for compressed water systems

artículo científico publicado en 2014

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

artículo científico publicado en 2014

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

artículo científico publicado en 2012

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

artículo científico publicado en 2012

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

artículo científico publicado en 2014

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

artículo científico publicado en 2014

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

artículo científico publicado en 2008

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

artículo científico publicado en 2014

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

artículo científico publicado en 2015

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

artículo científico publicado en 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

artículo científico publicado en 2000

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

artículo científico publicado en 2020

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

artículo científico publicado en 2015

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

artículo científico publicado en 2013

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

artículo científico publicado en 2012

Fast and accurate quantum Monte Carlo for molecular crystals.

artículo científico publicado en 2018

Fine tuning of graphene-metal adhesion by surface alloying

artículo científico publicado en 2013

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

artículo científico publicado en 2012

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

artículo científico publicado en 2008

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

artículo científico publicado en 2013

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

artículo científico publicado en 2010

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

artículo científico publicado en 2009

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

artículo científico publicado en 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

artículo científico publicado en 2011

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

artículo científico publicado en 2008

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

artículo científico publicado en 2019

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

artículo científico publicado en 2012

Materials and Molecular Modeling at the Exascale

artículo científico publicado en 2022

Melting curve of MgO from first-principles simulations

artículo científico publicado en 2005

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

artículo científico publicado en 2009

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

artículo científico publicado en 2009

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

artículo científico publicado en 2016

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

artículo científico publicado en 2017

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

artículo científico publicado en 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

artículo científico publicado en 2013

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

artículo científico publicado en 2014

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

artículo científico publicado en 2017

Perspective: How good is DFT for water? ⬇️

artículo científico publicado en 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

artículo científico publicado en 2001

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

artículo científico publicado en 2019

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

artículo científico publicado en 2003

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

artículo científico publicado en 2017

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

artículo científico publicado en 2011

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

artículo científico publicado en 2016

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

artículo científico publicado en 2005

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

artículo científico publicado en 2015

Structure, hydrogen bonding and thermal expansion of ammonium carbonate monohydrate

artículo científico publicado en 2014

The ab initio simulation of the Earth's core

artículo científico publicado en 2002

The formation and evolution of Earth’s inner core.

The kinetics of homogeneous melting beyond the limit of superheating

artículo científico publicado en 2011

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

artículo científico publicado en 2009

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

artículo científico publicado en 2009

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

artículo científico publicado en 2011

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

artículo científico publicado en 2012

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

artículo científico publicado en 2019

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

artículo científico publicado en 2016

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

artículo científico publicado en 2014

Lista de obras de 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 ⬇️