Publications

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2022

Neural-network-backed evolutionary search for SrTiO3(110) surface reconstructions

Wanzenböck, Ralf; Arrigoni, Marco; Bichelmaier, Sebastian; Buchner, Florian; Carrete, Jesús; Madsen, Georg K. H.

Neural-network-backed evolutionary search for SrTiO3(110) surface reconstructions

Journal ArticleOpen Access

In: Digital Discovery, vol. 1, no. 5, pp. 703–710, 2022.

Abstract | Links | BibTeX | Tags: P09

A Differentiable Neural-Network Force Field for Ionic Liquids

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

A Differentiable Neural-Network Force Field for Ionic Liquids

Journal ArticleOpen Access

In: Journal of Chemical Information and Modeling, vol. 62, no. 1, pp. 88–101, 2022.

Abstract | Links | BibTeX | Tags: P09

2021

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 ArticleOpen Access

In: npj Computational Materials, vol. 7, no. 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, vol. 4, no. 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, vol. 29, no. 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 ArticleOpen Access

In: Physical Review X, vol. 6, no. 4, pp. 041061, 2016.

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