Publications

54 entries « 5 of 6 »

2019

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 ArticleOpen Access

In: Angewandte Chemie - International Edition, vol. 58, no. 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, vol. 15, no. 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 ArticleOpen Access

In: Physical Chemistry Chemical Physics, vol. 21, no. 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, vol. 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, vol. 15, no. 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, vol. 122, no. 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 ArticleOpen Access

In: Proceedings of the National Academy of Sciences, vol. 116, no. 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 ArticleOpen Access

In: ACS Catalysis, vol. 8, no. 9, pp. 8630–8641, 2018.

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

2017

Polaron-Driven Surface Reconstructions

Reticcioli, Michele; Setvin, Martin; Hao, Xianfeng; Flauger, Peter; Kresse, Georg; Schmid, Michael; Diebold, Ulrike; Franchini, Cesare

Polaron-Driven Surface Reconstructions

Journal ArticleOpen Access

In: Physical Review X, vol. 7, no. 3, pp. 031053, 2017.

Abstract | Links | BibTeX | Tags: P02, P03, P07, pre-TACO

How Chemical Composition Alone Can Predict Vibrational Free Energies and Entropies of Solids

Legrain, Fleur; Carrete, Jesús; van Roekeghem, Ambroise; Curtarolo, Stefano; Mingo, Natalio

How Chemical Composition Alone Can Predict Vibrational Free Energies and Entropies of Solids

Journal Article

In: Chemistry of Materials, vol. 29, no. 15, pp. 6220–6227, 2017.

Abstract | Links | BibTeX | Tags: P09, pre-TACO

54 entries « 5 of 6 »