Publications

112 entries « 1 of 12 »

2024

Cu-doped perovskite-type oxides: A structural deep dive and examination of their exsolution behaviour influenced by B-site doping

Berger, Tobias; Drexler, Hedda; Ruh, Thomas; Lindenthal, Lorenz; Schrenk, Florian; Bock, Johannes; Rameshan, Raffael; Föttinger, Karin; Irrgeher, Johanna; Rameshan, Christoph

Cu-doped perovskite-type oxides: A structural deep dive and examination of their exsolution behaviour influenced by B-site doping

Journal ArticleOpen Access

In: Catalysis Today, vol. 437, no. 114787, 2024.

Abstract | Links | BibTeX | Tags: P10

Machine learning-based prediction of polaron-vacancy patterns on the TiO2(110) surface

Birschitzky, Viktor; Sokolovic, Igor; Prezzi, Michael; Palotas, Krisztian; Setvin, Martin; Diebold, Ulrike; Reticcioli, Michele; Franchini, Cesare

Machine learning-based prediction of polaron-vacancy patterns on the TiO2(110) surface

Journal ArticleOpen Access

In: npj Computational Materials, vol. 10, no. 89, 2024.

Abstract | Links | BibTeX | Tags: P02, P07

Spatially resolved uncertainties for machine learning potentials

Heid, Esther; Schörghuber, Johannes; Wanzenböck, Ralf; Madsen, Georg K. H.

Spatially resolved uncertainties for machine learning potentials

Working paperOpen AccessSubmitted

ChemRxiv, 2024.

Abstract | Links | BibTeX | Tags: P09

Clinamen2: Functional-style evolutionary optimization in Python for atomistic structure searches

Wanzenböck, Ralf; Buchner, Florian; Kovács, Péter; Madsen, Georg K. H.; Carrete, Jesús

Clinamen2: Functional-style evolutionary optimization in Python for atomistic structure searches

Journal ArticleOpen Access

In: Computer Physics Communications, vol. 297, no. 109065, 2024.

Abstract | Links | BibTeX | Tags: P09

LoGAN: Local generative adversarial network for novel structure prediction

Kovács, Péter; Heid, Esther; Madsen, Georg K. H.

LoGAN: Local generative adversarial network for novel structure prediction

Working paperOpen AccessSubmitted

ChemRxiv, 2024.

Abstract | Links | BibTeX | Tags: P09

Infrared Reflection Absorption Spectroscopy Setup with Incidence Angle Selection for Surfaces of Non-Metals

Rath, David; Mikerásek, Vojtěch; Wang, Chunlei; Eder, Moritz; Schmid, Michael; Diebold, Ulrike; Parkinson, Gareth S.; Pavelec, Jiří

Infrared Reflection Absorption Spectroscopy Setup with Incidence Angle Selection for Surfaces of Non-Metals

Journal ArticleOpen AccessSubmittedarXiv

In: arXiv, 2024.

Abstract | Links | BibTeX | Tags: P02, P04

Comparing machine learning potentials for water: Kernel-based regression and Behler–Parrinello neural networks

de Hijes, Pablo Montero; Dellago, Christoph; Jinnouchi, Ryosuke; Schmiedmayer, Bernhard; Kresse, Georg

Comparing machine learning potentials for water: Kernel-based regression and Behler–Parrinello neural networks

Journal ArticleOpen Access

In: The Journal of Chemical Physics, vol. 160, iss. 11, no. 114107, 2024.

Abstract | Links | BibTeX | Tags: P03, P12

Spin-orbital Jahn-Teller bipolarons

Celiberti, Lorenzo; Mosca, Dario Fiore; Allodi, Giuseppe; Pourovskii, Leonid V.; Tassetti, Anna; Forino, Paola Caterina; Cong, Rong; Garcia, Erick; Tran, Phuong M.; Renzi, Roberto De; Woodward, Patrick M.; Mitrović, Vesna F.; Sanna, Samuele; Franchini, Cesare

Spin-orbital Jahn-Teller bipolarons

Journal ArticleOpen Access

In: Nature Communications, vol. 15, no. 2429, 2024.

Abstract | Links | BibTeX | Tags: P07

Enhanced Sampling of Configuration and Path Space in a Generalized Ensemble by Shooting Point Exchange

Falkner, Sebastian; Coretti, Alessandro; Dellago, Christoph

Enhanced Sampling of Configuration and Path Space in a Generalized Ensemble by Shooting Point Exchange

Journal ArticleOpen Access

In: Physical Review Letters, vol. 132, iss. 12, pp. 128001, 2024.

Abstract | Links | BibTeX | Tags: P12

Structure and thermodynamics of defects in Na-feldspar from a neural network potential

Gorfer, Alexander; Abart, Rainer; Dellago, Christoph

Structure and thermodynamics of defects in Na-feldspar from a neural network potential

Journal ArticleSubmittedarXiv

In: arXiv, 2024.

Abstract | Links | BibTeX | Tags: P12

112 entries « 1 of 12 »