Publications

91 entries « 2 of 10 »

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

Conditioning Normalizing Flows for Rare Event Sampling

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

Conditioning Normalizing Flows for Rare Event Sampling

Journal ArticleOpen AccessSubmittedarXiv

In: arXiv, 2023.

Abstract | Links | BibTeX | Tags: P12

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

Minimum in the pressure dependence of the interfacial free energy between ice Ih and water

Hijes, Pablo Montero; Espinosa, Jorge R; Vega, Carlos; Dellago, Christoph

Minimum in the pressure dependence of the interfacial free energy between ice Ih and water

Journal ArticleOpen Access

In: The Journal of Chemical Physics, vol. 158, no. 12, pp. 124503, 2023.

Abstract | Links | BibTeX | Tags: P12

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 AccessarXiv

In: arXiv, 2023.

Abstract | Links | BibTeX | Tags: P12

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

Polarization-Dependent Sum-Frequency-Generation Spectroscopy for In Situ Tracking of Nanoparticle Morphology

Pramhaas, Verena; Unterhalt, Holger; Freund, Hans-Joachim; Rupprechter, Günther

Polarization-Dependent Sum-Frequency-Generation Spectroscopy for In Situ Tracking of Nanoparticle Morphology

Journal Article

In: Angewandte Chemie - International Edition, vol. 62, no. 19, 2023.

Abstract | Links | BibTeX | Tags: P08

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

91 entries « 2 of 10 »