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The Journal of Chemical Physics
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January 17, 2020
Parameter-free coordination numbers for solutions and interfaces
Ruben Staub, Stephan N Steinmann
Molecules (Basel, Switzerland)
|
June 10, 2023
Challenges for Kinetics Predictions via Neural Network Potentials: A Wilkinson's Catalyst Case
Ruben Staub, Philippe Gantzer, Yu Harabuchi, et al.
Journal of Chemical Theory and Computation
|
December 26, 2025
An Accurate and Efficient Reaction Path Search with Iteratively Trained Neural Network Potential: Answering the Passerini Mechanism Controversy
Ruben Staub, Yu Harabuchi, Carine Seraphim, et al.
Journal of Chemical Theory and Computation
|
November 22, 2018
Energy Decomposition Analysis for Metal Surface-Adsorbate Interactions by Block Localized Wave Functions
Ruben Staub, Marcella Iannuzzi, Rustam Z Khaliullin, et al.
Molecular Informatics
|
August 9, 2024
Chemography-guided analysis of a reaction path network for ethylene hydrogenation with a model Wilkinson's catalyst
Philippe Gantzer, Ruben Staub, Yu Harabuchi, et al.
The Journal of Chemical Physics
|
August 11, 2020
Water adlayers on noble metal surfaces: Insights from energy decomposition analysis
Paul Clabaut, Ruben Staub, Joachim Galiana, et al.
Journal of Chemical Theory and Computation
|
March 16, 2026
Toward Reaction Vessel Mimicry: Machine Learning-Assisted Automated Exploration of Alkene Polymerization and Its Transferability
Sagar Ghorai, Ruben Staub, Yu Harabuchi, et al.
Journal of Chemical Information and Modeling
|
June 23, 2021
DockOnSurf: A Python Code for the High-Throughput Screening of Flexible Molecules Adsorbed on Surfaces
Carles Martí, Sarah Blanck, Ruben Staub, et al.
ACS Central Science
|
April 27, 2026
Predicting Enantioselectivity via Kinetic Simulations on Gigantic Reaction Path Networks
Yu Harabuchi, Ruben Staub, Min Gao, et al.
Chemical Science
|
July 14, 2025
"Node" facilitated thermostable mechanophores for rapid self-strengthening in double network materials
Julong Jiang, Zhi Jian Wang, Ruben Staub, et al.
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of 2
Search research articles
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Showing results (1-10 of 11) with videos related to
Sort By:
Page
of 2
The Journal of Chemical Physics
|
January 17, 2020
Parameter-free coordination numbers for solutions and interfaces
Ruben Staub, Stephan N Steinmann
Molecules (Basel, Switzerland)
|
June 10, 2023
Challenges for Kinetics Predictions via Neural Network Potentials: A Wilkinson's Catalyst Case
Ruben Staub, Philippe Gantzer, Yu Harabuchi, et al.
Journal of Chemical Theory and Computation
|
December 26, 2025
An Accurate and Efficient Reaction Path Search with Iteratively Trained Neural Network Potential: Answering the Passerini Mechanism Controversy
Ruben Staub, Yu Harabuchi, Carine Seraphim, et al.
Journal of Chemical Theory and Computation
|
November 22, 2018
Energy Decomposition Analysis for Metal Surface-Adsorbate Interactions by Block Localized Wave Functions
Ruben Staub, Marcella Iannuzzi, Rustam Z Khaliullin, et al.
Molecular Informatics
|
August 9, 2024
Chemography-guided analysis of a reaction path network for ethylene hydrogenation with a model Wilkinson's catalyst
Philippe Gantzer, Ruben Staub, Yu Harabuchi, et al.
The Journal of Chemical Physics
|
August 11, 2020
Water adlayers on noble metal surfaces: Insights from energy decomposition analysis
Paul Clabaut, Ruben Staub, Joachim Galiana, et al.
Journal of Chemical Theory and Computation
|
March 16, 2026
Toward Reaction Vessel Mimicry: Machine Learning-Assisted Automated Exploration of Alkene Polymerization and Its Transferability
Sagar Ghorai, Ruben Staub, Yu Harabuchi, et al.
Journal of Chemical Information and Modeling
|
June 23, 2021
DockOnSurf: A Python Code for the High-Throughput Screening of Flexible Molecules Adsorbed on Surfaces
Carles Martí, Sarah Blanck, Ruben Staub, et al.
ACS Central Science
|
April 27, 2026
Predicting Enantioselectivity via Kinetic Simulations on Gigantic Reaction Path Networks
Yu Harabuchi, Ruben Staub, Min Gao, et al.
Chemical Science
|
July 14, 2025
"Node" facilitated thermostable mechanophores for rapid self-strengthening in double network materials
Julong Jiang, Zhi Jian Wang, Ruben Staub, et al.
Page
of 2