Publications

108 entries « 7 of 11 »

2023

Investigating aqueous mineral interfaces using sum frequency generation spectroscopy

Zelenka, Moritz; Backus, Ellen H. G.

Investigating aqueous mineral interfaces using sum frequency generation spectroscopy

Book Chapter

In: Wandelt, Klaus; Bussetti, Gianlorenzo (Ed.): pp. 148-157, Elsevier, Oxford, Encyclopedia of Solid-Liquid Interfaces, 2023.

Abstract | Links | BibTeX | Tags: P11

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, vol. 66, pp. 1539–1552, 2023.

Abstract | Links | BibTeX | Tags: P08

The kinetics of the ice–water interface from ab initio machine learning simulations

Hijes, Pablo Montero; Romano, Salvatore; Gorfer, Alexander; Dellago, Christoph

The kinetics of the ice–water interface from ab initio machine learning simulations

Journal ArticleOpen Access

In: The Journal of Chemical Physics, vol. 158, no. 204706, 2023.

Abstract | Links | BibTeX | Tags: P12

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

Neural-network-backed effective harmonic potential study of the ambient pressure phases of hafnia

Bichelmaier, Sebastian; Carrete, Jesús; Wanzenböck, Ralf; Buchner, Florian; Madsen, Georg K. H.

Neural-network-backed effective harmonic potential study of the ambient pressure phases of hafnia

Journal Article

In: Physical Review B, vol. 107, no. 184111, 2023, ISSN: 2469-9969.

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, pp. 334–345, 2023.

Abstract | Links | BibTeX | Tags: P12

Influence of hot liquid flowing water on Zeolite Y stability

Latschka, Markus; Wellscheid, Björn; Rameshan, Raffael; Schöberl, Tobias; Essmeister, Johannes; Pacholik, Gernot; Valentini, Francesco; Balta, Laura; Limbeck, Andreas; Kählig, Hanspeter; Föttinger, Karin

Influence of hot liquid flowing water on Zeolite Y stability

Journal ArticleOpen Access

In: Microporous and Mesoporous Materials, vol. 354, no. 112557, 2023.

Abstract | Links | BibTeX | Tags: P10

108 entries « 7 of 11 »