Publications

80 entries « 1 of 8 »

2023

Hematite α-Fe2O3(0001) in Top and Side View: Resolving Long-Standing Controversies about Its Surface Structure

Redondo, Jesús; Michalička, Jan; Kraushofer, Florian; Franceschi, Giada; Šmid, Břetislav; Kumar, Nishant; Man, Ondřej; Blatnik, Matthias; Wrana, Dominik; Mallada, Benjamin; Švec, Martin; Parkinson, Gareth S.; Setvin, Martin; Riva, Michele; Diebold, Ulrike; Čechal, Jan

Hematite α-Fe2O3(0001) in Top and Side View: Resolving Long-Standing Controversies about Its Surface Structure

Journal ArticleOpen Access

In: Advanced Materials Interfaces, no. 2300602, 2023.

Abstract | Links | BibTeX | Tags: P02, P04

Kinetic and Computational Studies of CO Oxidation and PROX on Cu/CeO2 Nanospheres

Tangpakonsab, Parinya; Genest, Alexander; Yang, Jingxia; Meral, Ali; Zou, Bingjie; Yigit, Nevzat; Schwarz, Sabine; Rupprechter, Günther

Kinetic and Computational Studies of CO Oxidation and PROX on Cu/CeO2 Nanospheres

Journal ArticleOpen Access

In: Topics in Catalysis, vol. 66, pp. 1129–1142, 2023.

Abstract | Links | BibTeX | Tags: P08

Partial Oxidation of Bio-methane over Nickel Supported on MgO–ZrO2 Solid Solutions

Asencios, Yvan J. O.; Yigit, Nevzat; Wicht, Thomas; Stöger-Pollach, Michael; Lucrédio, Alessandra F.; Marcos, Francielle C. F.; Assaf, Elisabete M.; Rupprechter, Günther

Partial Oxidation of Bio-methane over Nickel Supported on MgO–ZrO2 Solid Solutions

Journal ArticleOpen Access

In: Topics in Catalysis, 2023.

Abstract | Links | BibTeX | Tags: P08

Imaging Interface and Particle Size Effects by In Situ Correlative Microscopy of a Catalytic Reaction

Winkler, Philipp; Raab, Maximilian; Zeininger, Johannes; Rois, Lea M.; Suchorski, Yuri; Stöger-Pollach, Michael; Amati, Matteo; Parmar, Rahul; Gregoratti, Luca; Rupprechter, Günther

Imaging Interface and Particle Size Effects by In Situ Correlative Microscopy of a Catalytic Reaction

Journal ArticleOpen Access

In: ACS Catalysis, vol. 13, no. 11, pp. 7650–7660, 2023.

Abstract | Links | BibTeX | Tags: P08

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

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

80 entries « 1 of 8 »