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

Nature geoscience, 2015-09, Vol.8 (9), p.678-685

2015

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

Scientific reports, 2021-07, Vol.11 (1), p.15025-15025, Article 15025

2021

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How Accurate Are Simulations and Experiments for the Lattice Energies of Molecular Crystals?

Physical review letters, 2024-07, Vol.133 (4), p.046401, Article 046401

2024

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Can homogeneous nucleation resolve the inner core nucleation paradox?

Earth and planetary science letters, 2023-07, Vol.614, p.118176, Article 118176

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

Physical review letters, 2011-10, Vol.107 (18), p.185701-185701, Article 185701

2011

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

Earth and planetary science letters, 2020-05, Vol.538, p.116208, Article 116208

2020

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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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Structural relaxation and low-energy properties of twisted bilayer graphene

Physical review research, 2020-10, Vol.2 (4), Article 043127

2020

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

Surface science reports, 2023-03, Vol.78 (1), p.100586, Article 100586

2023

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

Physics of the earth and planetary interiors, 2023-10, Vol.343 (C), p.107073, Article 107073

2023

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

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

Melting curve of MgO from first-principles simulations

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

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

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

Development of a machine learning potential for graphene

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

Fast and accurate quantum Monte Carlo for molecular crystals

Assessing the inner core nucleation paradox with atomic-scale simulations

Adsorption and diffusion of water on graphene from first principles

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

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

How Accurate Are Simulations and Experiments for the Lattice Energies of Molecular Crystals?

Can homogeneous nucleation resolve the inner core nucleation paradox?

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

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

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

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

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

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

Structural relaxation and low-energy properties of twisted bilayer graphene

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

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

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