Publications

91 entries « 1 of 10 »

2024

Clinamen2: Functional-style evolutionary optimization in Python for atomistic structure searches

Wanzenböck, Ralf; Buchner, Florian; Kovács, Péter; Madsen, Georg K. H.; Carrete, Jesús

Clinamen2: Functional-style evolutionary optimization in Python for atomistic structure searches

Journal ArticleForthcomingOpen Access

In: Computer Physics Communications, vol. 297, no. 109065, Forthcoming.

Abstract | Links | BibTeX | Tags: P09

2023

Ultrafast Surface‐Specific Spectroscopy of Water at a Photoexcited TiO2 Model Water‐Splitting Photocatalyst

Backus, Ellen H. G.; Hosseinpour, Saman; Ramanan, Charusheela; Sun, Shumei; Schlegel, Simon J.; Zelenka, Moritz; Jia, Xiaoyu; Gebhard, Maximilian; Devi, Anjana; Wang, Hai I.; Bonn, Mischa

Ultrafast Surface‐Specific Spectroscopy of Water at a Photoexcited TiO2 Model Water‐Splitting Photocatalyst

Journal ArticleOpen Access

In: Angewandte Chemie - International Edition, no. e202312123, 2023, ISSN: 1521-3773.

Abstract | Links | BibTeX | Tags: P11

Lanthanum modulated reaction pacemakers on a single catalytic nanoparticle

Raab, Maximilian; Zeininger, Johannes; Suchorski, Yuri; Genest, Alexander; Weigl, Carla; Rupprechter, Günther

Lanthanum modulated reaction pacemakers on a single catalytic nanoparticle

Journal ArticleOpen Access

In: Nature Communications, vol. 14, no. 7186, 2023.

Abstract | Links | BibTeX | Tags: P08

Unravelling the interfacial water structure at the photocatalyst strontium titanate by sum frequency generation spectroscopy

Buessler, Martin; Maruyama, Shingo; Zelenka, Moritz; Onishi, Hiroshi; Backus, Ellen H. G.

Unravelling the interfacial water structure at the photocatalyst strontium titanate by sum frequency generation spectroscopy

Journal ArticleOpen Access

In: Physical Chemistry Chemical Physics, vol. 25, pp. 31471–31480, 2023.

Abstract | Links | BibTeX | Tags: P11

Highly Efficient Conversion of Greenhouse Gases Using a Quadruple Mixed Oxide-Supported Nickel Catalyst in Reforming Process

Phichairatanaphong, Orrakanya; Yigit, Nevzat; Rupprechter, Günther; Chareonpanich, Metta; Donphai, Waleeporn

Highly Efficient Conversion of Greenhouse Gases Using a Quadruple Mixed Oxide-Supported Nickel Catalyst in Reforming Process

Journal ArticleOpen Access

In: Industrial & Engineering Chemistry Research, vol. 62, iss. 40, pp. 16254–16267, 2023.

Abstract | Links | BibTeX | Tags:

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. 20, pp. 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

91 entries « 1 of 10 »