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Theoretical and Computational Chemistry

Working Paper

Pareto-based Optimization of Sparse Dynamical Systems

Gianmarco Ducci, Maryke Kouyate, Karsten Reuter, Christoph Scheurer

Version 1 posted 21 November 2024

142

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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

300

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Inorganic Chemistry

Working Paper

Thermodynamic Cyclic Voltammograms: Peak Positions and Shapes

Nicolas G Hörmann, Karsten Reuter

Version 1 posted 22 March 2021

409

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Theoretical and Computational Chemistry

Working Paper

Learning to Use the Force: Fitting Repulsive Potentials in Density-Functional Tight-Binding with Gaussian Process Regression

Chiara Panosetti, Artur Engelmann, Lydia Nemec, Karsten Reuter, Johannes T. Margraf

Version 1 posted 02 October 2019

1,132

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Materials Science

Working Paper

Tackling structural complexity in Li2S-P2S5 Solid-State Electrolytes using Machine Learning Potentials

Carsten G Staacke, Tabea Huss, Johannes T Margraf, Karsten Reuter, Christoph Scheurer

Version 1 posted 27 June 2022

258

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Catalysis

Working Paper

Graphene at Liquid Copper Catalysts: Atomic-Scale Agreement of Experimental and First-Principles Adsorption Height

Hao Gao, Valentina Belova, Francesco La Porta, Santiago Cingolani, Mie Andersen, Mehdi Saedi, Oleg Konovalov, Maciej Jankowski, Hendrik Heenen, Irene Groot, Gilles Renaud, Karsten Reuter

Version 1 posted 13 July 2022

174

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Catalysis

Working Paper

Discovering high entropy alloy electrocatalysts in vast composition spaces with multi-objective optimization

Wenbin Xu, Elias Diesen, Tianwei He, Karsten Reuter, Johannes T. Margraf

Version 1 posted 17 November 2023

460

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Small Basis Set Density Functional Theory Method for Cost-efficient, Large-scale Condensed Matter Simulations

Elisabeth Keller, Jack Morgenstein, Karsten Reuter, Johannes T. Margraf

Version 1 posted 20 June 2024

218

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Catalysis

Working Paper

On the Origin of Electrocatalytic Selectivity during the Oxygen Reduction Reaction on Au(111)

Elias Diesen, Alexandra M. Dudzinski, Karsten Reuter, Vanessa Jane Bukas

Version 1 posted 22 July 2024

315

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Theoretical and Computational Chemistry

Working Paper

Physics-Based Synthetic Data Model for Automated Segmentation in Catalysis Microscopy

Maurits Vuijk, Gianmarco Ducci, Luis Sandoval, Markus Pietsch, Karsten Reuter, Thomas Lunkenbein, Christoph Scheurer

Version 1 posted 16 May 2024

195

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36 results in Karsten Reuter in Authors: Karsten Reuter

Pareto-based Optimization of Sparse Dynamical Systems

Complexions at the Electrolyte/Electrode Interface in Solid Oxide Cells

Thermodynamic Cyclic Voltammograms: Peak Positions and Shapes

Learning to Use the Force: Fitting Repulsive Potentials in Density-Functional Tight-Binding with Gaussian Process Regression

Tackling structural complexity in Li2S-P2S5 Solid-State Electrolytes using Machine Learning Potentials

Graphene at Liquid Copper Catalysts: Atomic-Scale Agreement of Experimental and First-Principles Adsorption Height

Discovering high entropy alloy electrocatalysts in vast composition spaces with multi-objective optimization

Small Basis Set Density Functional Theory Method for Cost-efficient, Large-scale Condensed Matter Simulations

On the Origin of Electrocatalytic Selectivity during the Oxygen Reduction Reaction on Au(111)

Physics-Based Synthetic Data Model for Automated Segmentation in Catalysis Microscopy

36 results in Authors: Karsten Reuter