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Materials Genes of Heterogeneous Catalysis from Clean Experiments and Artificial Intelligence

Lucas Foppa, Luca Ghiringhelli, Frank Girgsdies, Maike Hashagen, Pierre Kube, Michael Hävecker, Spencer J. Carey, Andrey Tarasov, Peter Kraus, Frank Rosowski, Robert Schlögl, Annette Trunschke, Matthias Scheffler

Version 1 posted 17 February 2021

426

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Physical Chemistry

Working Paper

Complexions at the Electrolyte/Electrode Interface in Solid Oxide Cells

Hanna Türk, Franz-Philipp Schmidt, Thomas Götsch, Frank Girgsdies, Adnan Hammud, Danail Ivanov, Izaak C. Vinke, L.G.J. (Bert) de Haart, Rüdiger-A. Eichel, Karsten Reuter, Robert Schlögl, Axel Knop-Gericke, Christoph Scheurer, Thomas Lunkenbein

Version 1 posted 08 June 2021

292

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Catalysis

Working Paper

CO Oxidation Catalyzed by Perovskites: The Role of Crystallographic Distortions Highlighted by Systematic Experiments and AI

Giulia Bellini, Gregor Koch, Frank Girgsdies, Jinhu Dong, Spencer J. Carey, Olaf Timpe, Gudrun Auffermann, Matthias Scheffler, Robert Schlögl, Lucas Foppa, Annette Trunschke

Version 2 posted 17 September 2024

202

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Physical Chemistry

Working Paper

Cryogenic Ion Vibrational Spectroscopy of Protonated Valine: Messenger Tag Effects

Lane M. Terry, Maddie K. Klumb, Deacon J. Nemchick, Robert Hodyss, Frank Maiwald, J. Mathias WEBER

Version 1 posted 29 May 2024

115

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Theoretical and Computational Chemistry

Working Paper

Development and Comprehensive Benchmark of a High Quality AMBER-Consistent Small Molecule Force Field with Broad Chemical Space Coverage for Molecular Modeling and Free Energy Calculation

Bai Xue, Qingyi Yang, Qiaochu Zhang, Xiao Wan, Dong Fang, Xiaolu Lin, Guangxu Sun, Gianpaolo Gobbo, Fenglei Cao, Alan Mathiowetz, Benjamin Burke, Robert Kumpf, Brajesh Rai, Geoffrey Wood, Frank Pickard, Junmei Wang, Peiyu Zhang, Jian Ma, Alan Jiang, Shuhao Wen, Xinjun Hou, Junjie Zou, Mingjun Yang

Version 3 posted 09 November 2023

1,189

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Materials Chemistry

Working Paper

Oriented linear dichroism to probe the organization of highly-ordered collagen biomaterials

Natacha Krins, Frank Wien, Margaux Schmeltz, Javier Pérez, Dounia DEMS, Nicolas Debons, Christel Laberty-Robert, Marie-Claire Schanne-Klein, Carole Aimé

Version 1 posted 31 May 2024

117

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Physical Chemistry

Working Paper

Crash Testing Machine Learning Force Fields for Molecules, Materials, and Interfaces: Molecular Dynamics in the TEA Challenge 2023

Igor Poltavsky, Mirela Puleva, Anton Charkin-Gorbulin, Gregory Cordeiro Fonseca, Ilyes Batatia, Nicholas J. Browning, Stefan Chmiela, Mengnan Cui, J. Thorben Frank, Stefan Heinen, Bing Huang, Silvan Käser, Adil Kabylda, Danish Khan, Carolin Müller, Alastair J. A. Price, Kai Riedmiller, Kai Töpfer, Tsz Wai Ko, Markus Meuwly, Matthias Rupp, Gabor Csanyi, O. Anatole von Lilienfeld, Johannes T. Margraf, Klaus-Robert Müller, Alexandre Tkatchenko

Version 1 posted 27 September 2024

358

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Catalysis

Working Paper

Outer-sphere CO release mechanism in the methanol to syngas reaction catalyzed by a Ru-PNP pincer complex

Jiali Liu, Raquel J. Rama, Tomás Cordero-Lanzac, Robert Franke, Ainara Nova

Version 1 posted 02 August 2024

135

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Organic Chemistry

Working Paper

Development of New Catalytic Asymmetric Routes towards a Cost-Driving Building Block of Nirmatrelvir

Robert Szpera, Shanjun Huang, Harriet A. M. Fenton, William Waddington, Adam E. S. Gymer, Ian Moses, Julia Buck, Heather Ingram, Steven J. Fussell, Robert Walton, Charles S. Shanahan, Sarah L. Aleshire, Juliana M. S. Robey, Hanuman P. Kalmode, Michel C. Nuckols, Nageswara R. Kalikinidi, Venumadhav Janganati, Sipak Joyasawal, Chanaka M. Amarasekarage, Chris Senanayake, B. Frank Gupton

Version 1 posted 31 January 2024

386

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1

Citations

Physical Chemistry

Working Paper

Crash Testing Machine Learning Force Fields for Molecules, Materials, and Interfaces: Model Analysis in the TEA Challenge 2023

Igor Poltavsky, Anton Charkin-Gorbulin, Mirela Puleva, Gregory Cordeiro Fonseca, Ilyes Batatia, Nicholas J. Browning, Stefan Chmiela, Mengnan Cui, J. Thorben Frank, Stefan Heinen, Bing Huang, Silvan Käser, Adil Kabylda, Danish Khan, Carolin Müller, Alastair J. A. Price, Kai Riedmiller, Kai Töpfer, Tsz Wai Ko, Markus Meuwly, Matthias Rupp, Gabor Csanyi, O. Anatole von Lilienfeld, Johannes T. Margraf, Klaus-Robert Müller, Alexandre Tkatchenko

Version 1 posted 27 September 2024

467

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17 results in Robert Franke in Authors: Robert Franke

Materials Genes of Heterogeneous Catalysis from Clean Experiments and Artificial Intelligence

Complexions at the Electrolyte/Electrode Interface in Solid Oxide Cells

CO Oxidation Catalyzed by Perovskites: The Role of Crystallographic Distortions Highlighted by Systematic Experiments and AI

Cryogenic Ion Vibrational Spectroscopy of Protonated Valine: Messenger Tag Effects

Development and Comprehensive Benchmark of a High Quality AMBER-Consistent Small Molecule Force Field with Broad Chemical Space Coverage for Molecular Modeling and Free Energy Calculation

Oriented linear dichroism to probe the organization of highly-ordered collagen biomaterials

Crash Testing Machine Learning Force Fields for Molecules, Materials, and Interfaces: Molecular Dynamics in the TEA Challenge 2023

Outer-sphere CO release mechanism in the methanol to syngas reaction catalyzed by a Ru-PNP pincer complex

Development of New Catalytic Asymmetric Routes towards a Cost-Driving Building Block of Nirmatrelvir

Crash Testing Machine Learning Force Fields for Molecules, Materials, and Interfaces: Model Analysis in the TEA Challenge 2023

17 results in Authors: Robert Franke