Publications

46 entries « 4 of 5 »

2020

Modifying the Surface Structure of Perovskite-Based Catalysts by Nanoparticle Exsolution

Lindenthal, Lorenz; Rameshan, Raffael; Summerer, Harald; Ruh, Thomas; Popovic, Janko; Nenning, Andreas; Löffler, Stefan; Opitz, Alexander Karl; Blaha, Peter; Rameshan, Christoph

Modifying the Surface Structure of Perovskite-Based Catalysts by Nanoparticle Exsolution Journal Article

In: Catalysts, 10 (3), pp. 268, 2020.

Abstract | Links | BibTeX | Tags: P10, pre-TACO

2019

Phase stability of the ice XVII-based CO2 chiral hydrate from molecular dynamics simulations

Michl, Jakob; Sega, Marcello; Dellago, Christoph

Phase stability of the ice XVII-based CO2 chiral hydrate from molecular dynamics simulations Journal Article

In: The Journal of Chemical Physics, 151 (10), pp. 104502, 2019.

Abstract | Links | BibTeX | Tags: P12, pre-TACO

Local Structure and Coordination Define Adsorption in a Model Ir1/Fe3O4 Single-Atom Catalyst

Jakub, Zdenek; Hulva, Jan; Meier, Matthias; Bliem, Roland; Kraushofer, Florian; Setvin, Martin; Schmid, Michael; Diebold, Ulrike; Franchini, Cesare; Parkinson, Gareth S

Local Structure and Coordination Define Adsorption in a Model Ir1/Fe3O4 Single-Atom Catalyst Journal Article

In: Angewandte Chemie - International Edition, 58 (39), pp. 13961–13968, 2019.

Abstract | Links | BibTeX | Tags: P02, P04, P07, pre-TACO

Parallel Multistream Training of High-Dimensional Neural Network Potentials

Singraber, Andreas; Morawietz, Tobias; Behler, Jörg; Dellago, Christoph

Parallel Multistream Training of High-Dimensional Neural Network Potentials Journal Article

In: Journal of Chemical Theory and Computation, 15 (5), pp. 3075–3092, 2019.

Abstract | Links | BibTeX | Tags: P12, pre-TACO

How water flips at charged titanium dioxide: an SFG-study on the water–TiO2 interface

Schlegel, Simon J; Hosseinpour, Saman; Gebhard, Maximilian; Devi, Anjana; Bonn, Mischa; Backus, Ellen H G

How water flips at charged titanium dioxide: an SFG-study on the water–TiO2 interface Journal Article

In: Physical Chemistry Chemical Physics, 21 (17), pp. 8956–8964, 2019.

Abstract | Links | BibTeX | Tags: P11, pre-TACO

Preface: Surface Science of functional oxides

Diebold, Ulrike; Rupprechter, Günther

Preface: Surface Science of functional oxides Journal Article

In: Surface Science, 681 , pp. A1, 2019.

Links | BibTeX | Tags: P02, P08, pre-TACO

Library-Based LAMMPS Implementation of High-Dimensional Neural Network Potentials

Singraber, Andreas; Behler, Jörg; Dellago, Christoph

Library-Based LAMMPS Implementation of High-Dimensional Neural Network Potentials Journal Article

In: Journal of Chemical Theory and Computation, 15 (3), pp. 1827–1840, 2019.

Abstract | Links | BibTeX | Tags: P12, pre-TACO

Interplay between Adsorbates and Polarons: CO on Rutile TiO2(110)

Reticcioli, Michele; Sokolović, Igor; Schmid, Michael; Diebold, Ulrike; Setvin, Martin; Franchini, Cesare

Interplay between Adsorbates and Polarons: CO on Rutile TiO2(110) Journal Article

In: Physical Review Letters, 122 (1), pp. 016805, 2019.

Abstract | Links | BibTeX | Tags: P02, P07, pre-TACO

Ab initio thermodynamics of liquid and solid water

Cheng, Bingqing; Engel, Edgar A; Behler, Jörg; Dellago, Christoph; Ceriotti, Michele

Ab initio thermodynamics of liquid and solid water Journal Article

In: Proceedings of the National Academy of Sciences, 116 (4), pp. 1110–1115, 2019.

Abstract | Links | BibTeX | Tags: P12, pre-TACO

2018

Operando Insights into CO Oxidation on Cobalt Oxide Catalysts by NAP-XPS, FTIR, and XRD

Lukashuk, Liliana; Yigit, Nevzat; Rameshan, Raffael; Kolar, Elisabeth; Teschner, Detre; Hävecker, Michael; Knop-Gericke, Axel; Schlögl, Robert; Föttinger, Karin; Rupprechter, Günther

Operando Insights into CO Oxidation on Cobalt Oxide Catalysts by NAP-XPS, FTIR, and XRD Journal Article

In: ACS Catalysis, 8 (9), pp. 8630–8641, 2018.

Abstract | Links | BibTeX | Tags: P08, P10, pre-TACO

46 entries « 4 of 5 »