Publications

57 entries « 2 of 6 »

2022

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

LiOx-modification of Ni and Co3O4 surfaces: An XPS, LEIS and LEED study

Haunold, Thomas; Rupprechter, Günther

LiOx-modification of Ni and Co3O4 surfaces: An XPS, LEIS and LEED study

Journal ArticleOpen Access

In: Surface Science, vol. 713, pp. 121915, 2021.

Abstract | Links | BibTeX | Tags: P08

Two-dimensional surface phase diagram of a multicomponent perovskite oxide: La0.8Sr0.2MnO3 (110)

Franceschi, Giada; Schmid, Michael; Diebold, Ulrike; Riva, Michele

Two-dimensional surface phase diagram of a multicomponent perovskite oxide: La0.8Sr0.2MnO3 (110)

Journal Article

In: Physical Review Materials, vol. 5, no. 9, pp. L092401, 2021.

Abstract | Links | BibTeX | Tags: P02

Ni-modified Fe3O4(001) surface as a simple model system for understanding the oxygen evolution reaction

Mirabella, Francesca; Müllner, Matthias; Touzalin, Thomas; Riva, Michele; Jakub, Zdenek; Kraushofer, Florian; Schmid, Michael; Koper, Marc T M; Parkinson, Gareth S; Diebold, Ulrike

Ni-modified Fe3O4(001) surface as a simple model system for understanding the oxygen evolution reaction

Journal ArticleOpen Access

In: Electrochimica Acta, vol. 389, pp. 138638, 2021.

Abstract | Links | BibTeX | Tags: P02, P04, pre-TACO

Single-Particle Catalysis: Revealing Intraparticle Pacemakers in Catalytic H2 Oxidation on Rh

Zeininger, Johannes; Suchorski, Yuri; Raab, Maximilian; Buhr, Sebastian; Grönbeck, Henrik; Rupprechter, Günther

Single-Particle Catalysis: Revealing Intraparticle Pacemakers in Catalytic H2 Oxidation on Rh

Journal ArticleOpen Access

In: ACS Catalysis, vol. 11, no. 15, pp. 10020–10027, 2021.

Abstract | Links | BibTeX | Tags: P08, TACO-associated

Emerging applications of MXene materials in CO2 photocatalysis

Shen, Jiahui; Wu, Zhiyi; Li, Chaoran; Zhang, Chengcheng; Genest, Alexander; Rupprechter, Günther; He, Le

Emerging applications of MXene materials in CO2 photocatalysis

Journal Article

In: FlatChem, vol. 28, pp. 100252, 2021.

Abstract | Links | BibTeX | Tags: P08, pre-TACO

Resolving multifrequential oscillations and nanoscale interfacet communication in single-particle catalysis

Suchorski, Yuri; Zeininger, Johannes; Buhr, Sebastian; Raab, Maximilian; Stöger-Pollach, Michael; Bernardi, Johannes; Grönbeck, Henrik; Rupprechter, Günther

Resolving multifrequential oscillations and nanoscale interfacet communication in single-particle catalysis

Journal Article

In: Science, vol. 372, no. 6548, pp. 1314–1318, 2021.

Abstract | Links | BibTeX | Tags: P08, pre-TACO

Improved description of atomic environments using low-cost polynomial functions with compact support

Bircher, Martin P; Singraber, Andreas; Dellago, Christoph

Improved description of atomic environments using low-cost polynomial functions with compact support

Journal ArticleOpen Access

In: Machine Learning: Science and Technology, vol. 2, no. 3, pp. 035026, 2021.

Abstract | Links | BibTeX | Tags: P12, pre-TACO

α-β phase transition of zirconium predicted by on-the-fly machine-learned force field

Liu, Peitao; Verdi, Carla; Karsai, Ferenc; Kresse, Georg

α-β phase transition of zirconium predicted by on-the-fly machine-learned force field

Journal Article

In: Physical Review Materials, vol. 5, no. 5, pp. 053804, 2021.

Abstract | Links | BibTeX | Tags: P03, pre-TACO

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

57 entries « 2 of 6 »