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Catalysis

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Polymer Science

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Theoretical and Computational Chemistry

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Ruben Staub

5 results in Authors: Ruben Staub

Theoretical and Computational Chemistry

Chemography-guided analysis of a reaction path network for ethylene hydrogenation with a model Wilkinson’s catalyst

Philippe Gantzer, Ruben Staub, Yu Harabuchi, Satoshi Maeda, Alexandre Varnek

Version 1 posted 13 May 2024

130

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Theoretical and Computational Chemistry

Water Adlayers on Noble Metal Surfaces: Insights from Energy Decomposition Analysis

Paul Clabaut, Ruben Staub, Joachim Galiana, Elise Antonetti, Stephan Steinmann

Version 1 posted 08 May 2020

502

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Theoretical and Computational Chemistry

DockOnSurf: A Python code for the High-Throughput Screening of Flexible Molecules Adsorbed on Surfaces

Carles Marti, Sarah Blanck, Ruben Staub, Sophie Loehlé, Carine Michel, Stephan Steinmann

Version 2 posted 09 June 2021

686

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Theoretical and Computational Chemistry

Replacing Chemical Intuition by Machine Learning: a Mixed Design of Experiments - Reinforcement Learning Approach to the Construction of Training Sets for Model Hamiltonians

Ruben Staub, Stephan Steinmann

Version 1 posted 18 November 2021

365

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Polymer Science

Theory-driven Discovery of Thermally Stable Mechanophore for Self-strengthening Materials

Julong Jiang, Zhi Jian Wang, Ruben Staub, Yu Harabuchi, Alexandre Varnek, Jian Ping Gong, Satoshi Maeda

Version 1 posted 13 November 2024

131

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