Publications

75 entries « 1 of 8 »

2023

Deep ensembles vs committees for uncertainty estimation in neural-network force fields: Comparison and application to active learning

Carrete, Jesús; Montes-Campos, Hadrián; Wanzenböck, Ralf; Heid, Esther; Madsen, Georg K. H.

Deep ensembles vs committees for uncertainty estimation in neural-network force fields: Comparison and application to active learning

Journal ArticleOpen Access

In: The Journal of Chemical Physics, vol. 158, no. 20, pp. 204801-1–204801-18, 2023.

Abstract | Links | BibTeX | Tags: P09

Machine-guided path sampling to discover mechanisms of molecular self-organization

Jung, Hendrik; Covino, Roberto; Arjun, A.; Leitold, Christian; Dellago, Christoph; Bolhuis, Peter G.; Hummer, Gerhard

Machine-guided path sampling to discover mechanisms of molecular self-organization

Journal ArticleOpen Access

In: Nature Computational Science, vol. 3, no. 4, pp. 334–345, 2023.

Abstract | Links | BibTeX | Tags: P12

Oxygen-Terminated (1 × 1) Reconstruction of Reduced Magnetite Fe3O4(111)

Kraushofer, Florian; Meier, Matthias; Jakub, Zdeněk; Hütner, Johanna; Balajka, Jan; Hulva, Jan; Schmid, Michael; Franchini, Cesare; Diebold, Ulrike; Parkinson, Gareth S.

Oxygen-Terminated (1 × 1) Reconstruction of Reduced Magnetite Fe3O4(111)

Journal ArticleOpen Access

In: vol. 14, no. 13, pp. 3258–3265, 2023.

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

Quantum paraelectricity and structural phase transitions in strontium titanate beyond density functional theory

Verdi, Carla; Ranalli, Luigi; Franchini, Cesare; Kresse, Georg

Quantum paraelectricity and structural phase transitions in strontium titanate beyond density functional theory

Journal Article

In: Physical Review Materials, vol. 7, no. 3, pp. l030801, 2023.

Abstract | Links | BibTeX | Tags: P03, P07

Temperature-dependent anharmonic phonons in quantum paraelectric KTaO3 by first principles and machine-learned force fields

Ranalli, Luigi; Verdi, Carla; Monacelli, Lorenzo; Kresse, Georg; Calandra, Matteo; Franchini, Cesare

Temperature-dependent anharmonic phonons in quantum paraelectric KTaO3 by first principles and machine-learned force fields

Journal ArticleOpen Access

In: Advanced Quantum Technology, vol. 6, iss. 4, 2023.

Abstract | Links | BibTeX | Tags: P03, P07

Combining Machine Learning and Many-Body Calculations: Coverage-Dependent Adsorption of CO on Rh(111)

Liu, Peitao; Wang, Jiantao; Avargues, Noah; Verdi, Carla; Singraber, Andreas; Karsai, Ferenc; Chen, Xing-Qiu; Kresse, Georg

Combining Machine Learning and Many-Body Calculations: Coverage-Dependent Adsorption of CO on Rh(111)

Journal Article

In: Physical Review Letters, vol. 130, no. 7, pp. 078001, 2023.

Abstract | Links | BibTeX | Tags: P03

Emergence of chaos in a compartmentalized catalytic reaction nanosystem

Raab, Maximilian; Zeininger, Johannes; Suchorski, Yuri; Tokuda, Keita; Rupprechter, Günther

Emergence of chaos in a compartmentalized catalytic reaction nanosystem

Journal ArticleOpen Access

In: Nature Communications, vol. 14, pp. 736–745, 2023.

Abstract | Links | BibTeX | Tags: P08

Operando monitoring of a room temperature nanocomposite methanol sensor

Maqbool, Qaisar; Yigit, Nevzat; Stöger-Pollach, Michael; Ruello, Maria Letizia; Tittarelli, Francesca; Rupprechter, Günther

Operando monitoring of a room temperature nanocomposite methanol sensor

Journal ArticleOpen Access

In: Catalysis Science & Technology, vol. 13, iss. 3, pp. 624–636, 2023.

Abstract | Links | BibTeX | Tags: P08

Automated Real-Space Lattice Extraction for Atomic Force Microscopy Images

Corrias, Marco; Papa, Lorenzo; Sokolovíc, Igor; Birschitzky, Viktor; Gorfer, Alexander; Setvin, Martin; Schmid, Michael; Diebold, Ulrike; Reticcioli, Michele; Franchini, Cesare

Automated Real-Space Lattice Extraction for Atomic Force Microscopy Images

Journal ArticleOpen Access

In: Machine Learning: Science and Technology, vol. 4, pp. 015015, 2023.

Abstract | Links | BibTeX | Tags: P02, P07

2022

Reaction Modes on a Single Catalytic Particle: Nanoscale Imaging and Micro-Kinetic Modeling

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

Reaction Modes on a Single Catalytic Particle: Nanoscale Imaging and Micro-Kinetic Modeling

Journal ArticleOpen Access

In: ACS Catalysis, vol. 12, no. 20, pp. 12774–12785, 2022.

Abstract | Links | BibTeX | Tags: P08

75 entries « 1 of 8 »