Rolf David

15PUBLICATIONS
22CO-AUTHORS
Chemical and thermal processes in energy and combustionModelling and simulationReaction kinetics and dynamicsCatalysis and mechanisms of reactionsSolid state chemistry
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Publications (15)

|Mar 12, 2026
Simulating enzyme catalysis with electrostatically embedded machine learning potentials.

Valentin Gradisteanu, Elliot W Chan, Lester Hedges

|Nov 18, 2024
ArcaNN: automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials.

Rolf David, Miguel de la Puente, Axel Gomez

|May 29, 2024
Prebiotic chemical reactivity in solution with quantum accuracy and microsecond sampling using neural network potentials.

Zakarya Benayad, Rolf David, Guillaume Stirnemann

|May 13, 2024
Competing Reaction Mechanisms of Peptide Bond Formation in Water Revealed by Deep Potential Molecular Dynamics and Path Sampling.

Rolf David, Iñaki Tuñón, Damien Laage

|Apr 07, 2023
Adsorption Studies at the Graphene Oxide-Liquid Interface: A Molecular Dynamics Study.

Visal Subasinghege Don, Lukas Kim, Rolf David

|Jul 05, 2022
Unraveling the Role of Charge Patterning in the Micellar Structure of Sequence-Defined Amphiphilic Peptoid Oligomers by Molecular Dynamics Simulations.

Erin Tsai, Hishara Keshani Gallage Dona, Xinjie Tong

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Frequent Collaborators

6 joint publications

Revati Kumar

4 joint publications

Damien Laage

3 joint publications

Anne Milet

3 joint publications

Miguel de la Puente