Publications

110 entries « 1 of 11 »

2025

Machine Learning Small Polaron Dynamics

Birschitzky, Viktor C.; Leoni, Luca; Reticcioli, Michele; Franchini, Cesare

Machine Learning Small Polaron Dynamics

Journal ArticleOpen Access

In: Physical Review Letters, vol. 134, iss. 21, pp. 216301, 2025.

Abstract | Links | BibTeX | Tags: P07

Duality and degeneracy lifting in two-dimensional electron liquids on SrTiO3(001)

Sokolović, Igor; Guedes, Eduardo B.; van Waas, Thomas P.; Guo, Fei; Poncé, Samuel; Polley, Craig; Schmid, Michael; Diebold, Ulrike; Radović, Milan; Setvín, Martin; Dil, J. Hugo

Duality and degeneracy lifting in two-dimensional electron liquids on SrTiO3(001)

Journal ArticleOpen Access

In: Nature Communications, vol. 16, iss. 1, pp. 4594, 2025.

Abstract | Links | BibTeX | Tags: P02

Learning Mappings between Equilibrium States of Liquid Systems Using Normalizing Flows

Coretti, Alessandro; Falkner, Sebastian; Geissler, Phillip; Dellago, Christoph

Learning Mappings between Equilibrium States of Liquid Systems Using Normalizing Flows

Journal ArticleOpen Access

In: The Journal of Chemical Physics, vol. 162, iss. 18, pp. 184102, 2025.

Abstract | Links | BibTeX | Tags: P12

Quantum Delocalization Enables Water Dissociation on Ru(0001)

Cao, Yu; Wang, Jiantao; Liu, Mingfeng; Liu, Yan; Ma, Hui; Franchini, Cesare; Sun, Yan; Kresse, Georg; Chen, Xing-Qiu; Liu, Peitao

Quantum Delocalization Enables Water Dissociation on Ru(0001)

Journal ArticleOpen Access

In: Physical Review Letters, vol. 134, iss. 17, pp. 178001, 2025.

Abstract | Links | BibTeX | Tags: P03, P07

Preferential CO oxidation (PROX) on LaCoO3–based catalysts: Effect of cobalt oxidation state on selectivity

Yigit, Nevzat; Föttinger, Karin; Bernardi, Johannes; Rupprechter, Günther

Preferential CO oxidation (PROX) on LaCoO3–based catalysts: Effect of cobalt oxidation state on selectivity

Journal ArticleOpen Access

In: Journal of Catalysis, iss. 0021-9517, pp. 115973, 2025.

Abstract | Links | BibTeX | Tags: P08, P10

2024

Sum frequency generation (SFG) spectroscopy at surfaces and interfaces: Adsorbate structure and molecular bond orientation

Li, Xia; Rupprechter, Günther

Sum frequency generation (SFG) spectroscopy at surfaces and interfaces: Adsorbate structure and molecular bond orientation

Journal ArticleOpen Access

In: Surface Science Reports, vol. 79, iss. 4, pp. 100645, 2024.

Abstract | Links | BibTeX | Tags: P08

Mechanistic Insights into CO and H2 Oxidation on Cu/CeO2 Single Atom Catalysts: A Computational Investigation

Tangpakonsab, Parinya; Genest, Alexander; Parkinson, Gareth S.; Rupprechter, Günther

Mechanistic Insights into CO and H2 Oxidation on Cu/CeO2 Single Atom Catalysts: A Computational Investigation

Journal ArticleOpen AccessSubmitted

In: ChemRxiv, 2024.

Abstract | Links | BibTeX | Tags: P04, P08

Neural network enabled molecular dynamics study of HfO2 phase transitions

Bichelmaier, Sebastian; Carrete, Jesús; Madsen, Georg K. H.

Neural network enabled molecular dynamics study of HfO2 phase transitions

Journal ArticleOpen Access

In: Phys. Rev. B, vol. 110, pp. 174105, 2024.

Abstract | Links | BibTeX | Tags: P09

Real-space investigation of polarons in hematite Fe2O3

Redondo, Jesus; Reticcioli, Michele; Gabriel, Vit; Wrana, Dominik; Ellinger, Florian; Riva, Michele; Franceschi, Giada; Rheinfrank, Erik; Sokolovic, Igor; Jakub, Zdenek; Kraushofer, Florian; Alexander, Aji; Patera, Laerte L.; Repp, Jascha; Schmid, Michael; Diebold, Ulrike; Parkinson, Gareth S.; Franchini, Cesare; Kocan, Pavel; Setvin, Martin

Real-space investigation of polarons in hematite Fe2O3

Journal ArticleOpen Access

In: Science Advances, vol. 10, iss. 44, pp. eadp7833, 2024.

Abstract | Links | BibTeX | Tags: P02, P04, P07

Structure of the water/magnetite interface from sum frequency generation experiments and neural network based molecular dynamics simulations

Romano, Salvatore; Kaur, Harsharan; Zelenka, Moritz; Hijes, Pablo Montero De; Eder, Moritz; Parkinson, Gareth S.; Backus, Ellen H. G.; Dellago, Christoph

Structure of the water/magnetite interface from sum frequency generation experiments and neural network based molecular dynamics simulations

Journal ArticleOpen AccessSubmittedarXiv

In: arXiv, 2024.

Abstract | Links | BibTeX | Tags: P04, P11, P12

110 entries « 1 of 11 »