Publications by authors named "Ruben Staub"

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An Accurate and Efficient Reaction Path Search with Iteratively Trained Neural Network Potential: Answering the Passerini Mechanism Controversy.
Ruben Staub, Yu Harabuchi, Carine Seraphim, Alexandre Varnek, Satoshi Maeda

J Chem Theory Comput· December 2025

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"Node" facilitated thermostable mechanophores for rapid self-strengthening in double network materials.
Julong Jiang, Zhi Jian Wang, Ruben Staub, Yu Harabuchi, Alexandre Varnek

Chem Sci· August 2025

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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

Mol Inform· January 2025

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Challenges for Kinetics Predictions via Neural Network Potentials: A Wilkinson's Catalyst Case.
Ruben Staub, Philippe Gantzer, Yu Harabuchi, Satoshi Maeda, Alexandre Varnek

Molecules· May 2023

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DockOnSurf: A Python Code for the High-Throughput Screening of Flexible Molecules Adsorbed on Surfaces.
Carles Martí, Sarah Blanck, Ruben Staub, Sophie Loehlé, Carine Michel

J Chem Inf Model· July 2021

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Water adlayers on noble metal surfaces: Insights from energy decomposition analysis.
Paul Clabaut, Ruben Staub, Joachim Galiana, Elise Antonetti, Stephan N Steinmann

J Chem Phys· August 2020

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Parameter-free coordination numbers for solutions and interfaces.
Ruben Staub, Stephan N Steinmann

J Chem Phys· January 2020

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Energy Decomposition Analysis for Metal Surface-Adsorbate Interactions by Block Localized Wave Functions.
Ruben Staub, Marcella Iannuzzi, Rustam Z Khaliullin, Stephan N Steinmann

J Chem Theory Comput· January 2019

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