Publications

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2021

A Differentiable Neural-Network Force Field for Ionic Liquids

Montes-Campos, Hadrián; Carrete, Jesús; Varela, Luis M; Madsen, Georg K H

A Differentiable Neural-Network Force Field for Ionic Liquids Journal Article

In: Pre-Print (arXiv:2106.16220), 2021.

Abstract | BibTeX | Tags: P09, pre-print

Evolutionary computing and machine learning for discovering of low-energy defect configurations

Arrigoni, Marco; Madsen, Georg K H

Evolutionary computing and machine learning for discovering of low-energy defect configurations Journal Article

In: npj Computational Materials, 7 (1), 2021.

Abstract | Links | BibTeX | Tags: P09, pre-TACO

2020

High-throughput study of the static dielectric constant at high temperatures in oxide and fluoride cubic perovskites

van Roekeghem, Ambroise; Carrete, Jesús; Curtarolo, Stefano; Mingo, Natalio

High-throughput study of the static dielectric constant at high temperatures in oxide and fluoride cubic perovskites Journal Article

In: Physical Review Materials, 4 (11), pp. 113804, 2020.

Abstract | Links | BibTeX | Tags: P09, pre-TACO

2017

How Chemical Composition Alone Can Predict Vibrational Free Energies and Entropies of Solids

Legrain, Fleur; Carrete, Jesús; van Roekeghem, Ambroise; Curtarolo, Stefano; Mingo, Natalio

How Chemical Composition Alone Can Predict Vibrational Free Energies and Entropies of Solids Journal Article

In: Chemistry of Materials, 29 (15), pp. 6220–6227, 2017.

Abstract | Links | BibTeX | Tags: P09, pre-TACO

2016

High-Throughput Computation of Thermal Conductivity of High-Temperature Solid Phases: The Case of Oxide and Fluoride Perovskites

van Roekeghem, Ambroise; Carrete, Jesús; Oses, Corey; Curtarolo, Stefano; Mingo, Natalio

High-Throughput Computation of Thermal Conductivity of High-Temperature Solid Phases: The Case of Oxide and Fluoride Perovskites Journal Article

In: Physical Review X, 6 (4), pp. 041061, 2016.

Abstract | Links | BibTeX | Tags: P09, pre-TACO