Publications

63 entries « 5 of 7 »

2020

Energy-Guided Shape Control Towards Highly Active CeO2

Yang, Jingxia; Ding, Huihui; Wang, Jinjie; Yigit, Nevzat; Xu, Jingli; Rupprechter, Günther; Zhang, Min; Li, Zhiquan

Energy-Guided Shape Control Towards Highly Active CeO2

Journal Article

In: Topics in Catalysis, vol. 63, no. 19-20, pp. 1743–1753, 2020.

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

On-the-Fly Active Learning of Interatomic Potentials for Large-Scale Atomistic Simulations

Jinnouchi, Ryosuke; Miwa, Kazutoshi; Karsai, Ferenc; Kresse, Georg; Asahi, Ryoji

On-the-Fly Active Learning of Interatomic Potentials for Large-Scale Atomistic Simulations

Journal Article

In: The Journal of Physical Chemistry Letters, vol. 11, no. 17, pp. 6946–6955, 2020.

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

Electrochemical Stability of the Reconstructed Fe3O4(001) Surface

Grumelli, Doris; Wiegmann, Tim; Barja, Sara; Reikowski, Finn; Maroun, Fouad; Allongue, Philippe; Balajka, Jan; Parkinson, Gareth S.; Diebold, Ulrike; Kern, Klaus; Magnussen, Olaf M

Electrochemical Stability of the Reconstructed Fe3O4(001) Surface

Journal Article

In: Angewandte Chemie - International Edition, vol. 59, no. 49, pp. 21904–21908, 2020.

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

Catalysis by Imaging: From Meso- to Nano-scale

Suchorski, Yuri; Rupprechter, Günther

Catalysis by Imaging: From Meso- to Nano-scale

Journal ArticleOpen Access

In: Topics in Catalysis, vol. 63, no. 15-18, pp. 1532–1544, 2020.

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

Probing the Mineral–Water Interface with Nonlinear Optical Spectroscopy

Backus, Ellen H. G.; Schaefer, Jan; Bonn, Mischa

Probing the Mineral–Water Interface with Nonlinear Optical Spectroscopy

Journal ArticleOpen Access

In: Angewandte Chemie - International Edition, vol. 60, no. 19, pp. 10482–10501, 2020.

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

The Dynamic Structure of Au38(SR)24 Nanoclusters Supported on CeO2 upon Pretreatment and CO Oxidation

Pollitt, Stephan; Truttmann, Vera; Haunold, Thomas; Garcia, Clara; Olszewski, Wojciech; Llorca, Jordi; é, Noelia Barrab; Rupprechter, Günther

The Dynamic Structure of Au38(SR)24 Nanoclusters Supported on CeO2 upon Pretreatment and CO Oxidation

Journal ArticleOpen Access

In: ACS Catalysis, vol. 10, no. 11, pp. 6144–6148, 2020.

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

Surface Charges at the CaF2/Water Interface Allow Very Fast Intermolecular Vibrational-Energy Transfer

Lesnicki, Dominika; Zhang, Zhen; Bonn, Mischa; Sulpizi, Marialore; Backus, Ellen H. G.

Surface Charges at the CaF2/Water Interface Allow Very Fast Intermolecular Vibrational-Energy Transfer

Journal ArticleOpen Access

In: Angewandte Chemie - International Edition, vol. 59, no. 31, pp. 13116–13121, 2020.

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

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 ArticleOpen Access

In: Catalysts, vol. 10, no. 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 ArticleOpen Access

In: The Journal of Chemical Physics, vol. 151, no. 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 ArticleOpen Access

In: Angewandte Chemie - International Edition, vol. 58, no. 39, pp. 13961–13968, 2019.

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

63 entries « 5 of 7 »