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Perspective: How good is DFT for water?

The Journal of chemical physics, 2016-04, Vol.144 (13), p.130901-130901

2016

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

Nature (London), 2012-05, Vol.485 (7398), p.355-358

2012

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

Nature communications, 2017-02, Vol.8 (1), p.14052-14052, Article 14052

2017

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

The journal of physical chemistry letters, 2019-02, Vol.10 (3), p.358-368

2019

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

The Journal of chemical physics, 2019-10, Vol.151 (16), p.164702-164702

2019

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

The journal of physical chemistry letters, 2014-03, Vol.5 (5), p.849-855

2014

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Melting curve of MgO from first-principles simulations

Physical review letters, 2005-06, Vol.94 (23), p.235701.1-235701.4, Article 235701

ALFE, Dario

2005

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Development of a machine learning potential for graphene

Physical review. B, 2018-02, Vol.97 (5), Article 054303

2018

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Thermal and electrical conductivity of solid iron and iron–silicon mixtures at Earth's core conditions

Earth and planetary science letters, 2014-05, Vol.393, p.159-164

2014

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

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-12, Vol.125 (48), p.10475-10484

2021

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Fast and accurate quantum Monte Carlo for molecular crystals

Proceedings of the National Academy of Sciences - PNAS, 2018-02, Vol.115 (8), p.1724-1729

2018

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

Journal of chemical theory and computation, 2012-11, Vol.8 (11), p.4317-4322

2012

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How strongly do hydrogen and water molecules stick to carbon nanomaterials?

The Journal of chemical physics, 2017-03, Vol.146 (9)

2017

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

Earth and planetary science letters, 2022-04, Vol.584, p.117466, Article 117466

2022

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Information hidden behind a single peak in the C 1s spectrum of graphene on Ir(111)

Applied surface science, 2024-02, Vol.646, p.158913, Article 158913

2024

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Adsorption and diffusion of water on graphene from first principles

Physical review. B, Condensed matter and materials physics, 2011-07, Vol.84 (3), Article 033402

2011

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Assessing the inner core nucleation paradox with atomic-scale simulations

Earth and planetary science letters, 2019-02, Vol.507, p.1-9

2019

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Interplay among Hydrogen Chemisorption, Intercalation, and Bulk Diffusion at the Graphene-Covered Ni(111) Crystal

Journal of physical chemistry. C, 2023-04, Vol.127 (14), p.6938-6947

2023

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

Physical review letters, 2011-03, Vol.106 (13), p.135501-135501, Article 135501

2011

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

The Journal of chemical physics, 2019-10, Vol.151 (13), p.134105-134105

2019

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

Physical review letters, 2009-10, Vol.103 (16), p.166101-166101, Article 166101

2009

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

Physical review letters, 2009-08, Vol.103 (7), p.078501-078501, Article 078501

2009

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

Physical review. B, Condensed matter and materials physics, 2013-07, Vol.88 (2), Article 024111

2013

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

Geochimica et cosmochimica acta, 2020-12, Vol.291, p.5-18

2020

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Perspective: How good is DFT for water?

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

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

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

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

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

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

Melting curve of MgO from first-principles simulations

Development of a machine learning potential for graphene

Thermal and electrical conductivity of solid iron and iron–silicon mixtures at Earth's core conditions

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

Fast and accurate quantum Monte Carlo for molecular crystals

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

How strongly do hydrogen and water molecules stick to carbon nanomaterials?

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

Information hidden behind a single peak in the C 1s spectrum of graphene on Ir(111)

Adsorption and diffusion of water on graphene from first principles

Assessing the inner core nucleation paradox with atomic-scale simulations

Interplay among Hydrogen Chemisorption, Intercalation, and Bulk Diffusion at the Graphene-Covered Ni(111) Crystal

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

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

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

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

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

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

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