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Chemical Communications (Cambridge, England)
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October 22, 2021
Reactive events at the graphene oxide-water interface
Rolf David, Revati Kumar
Proceedings of the National Academy of Sciences of the United States of America
|
May 29, 2024
Prebiotic chemical reactivity in solution with quantum accuracy and microsecond sampling using neural network potentials
Zakarya Benayad, Rolf David, Guillaume Stirnemann
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
December 31, 2025
Deciphering the Molecular Mechanisms of Phosphoester Bond Formation in Abiotic Conditions With Reactive Neural Network Potentials
Zakarya Benayad, Rolf David, Guillaume Stirnemann
Journal of the American Chemical Society
|
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
The Journal of Physical Chemistry. A
|
October 8, 2019
Ion Pairing in HCl-Water Clusters: From Electronic Structure Investigations to Multiconfigurational Force-Field Development
Caitlin G Bresnahan, Rolf David, Anne Milet, et al.
Journal of Chemical Theory and Computation
|
May 17, 2017
Iron Hydroperoxide Intermediate in Superoxide Reductase: Protonation or Dissociation First? MM Dynamics and QM/MM Metadynamics Study
Rolf David, Hélène Jamet, Vincent Nivière, et al.
Journal of the American Chemical Society
|
June 6, 2022
Acids at the Edge: Why Nitric and Formic Acid Dissociations at Air-Water Interfaces Depend on Depth and on Interface Specific Area
Miguel de la Puente, Rolf David, Axel Gomez, et al.
The Journal of Physical Chemistry. B
|
August 18, 2020
Effect of Oxidation Level on the Interfacial Water at the Graphene Oxide-Water Interface: From Spectroscopic Signatures to Hydrogen-Bonding Environment
Rolf David, Aashish Tuladhar, Le Zhang, et al.
The Journal of Physical Chemistry. B
|
January 30, 2019
Interfacial Water at Graphene Oxide Surface: Ordered or Disordered?
Visal Subasinghege Don, Rolf David, Pu Du, et al.
Chemical Communications (Cambridge, England)
|
September 3, 2025
Probing oxidation-controlled proton transfer at the graphene oxide-water interface with deep neural network force fields
Golam Azom, Toheeb O Balogun, Anne Milet, et al.
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of 3
Search research articles
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Showing results (1-10 of 30) with videos related to
Sort By:
Page
of 3
Chemical Communications (Cambridge, England)
|
October 22, 2021
Reactive events at the graphene oxide-water interface
Rolf David, Revati Kumar
Proceedings of the National Academy of Sciences of the United States of America
|
May 29, 2024
Prebiotic chemical reactivity in solution with quantum accuracy and microsecond sampling using neural network potentials
Zakarya Benayad, Rolf David, Guillaume Stirnemann
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
December 31, 2025
Deciphering the Molecular Mechanisms of Phosphoester Bond Formation in Abiotic Conditions With Reactive Neural Network Potentials
Zakarya Benayad, Rolf David, Guillaume Stirnemann
Journal of the American Chemical Society
|
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
The Journal of Physical Chemistry. A
|
October 8, 2019
Ion Pairing in HCl-Water Clusters: From Electronic Structure Investigations to Multiconfigurational Force-Field Development
Caitlin G Bresnahan, Rolf David, Anne Milet, et al.
Journal of Chemical Theory and Computation
|
May 17, 2017
Iron Hydroperoxide Intermediate in Superoxide Reductase: Protonation or Dissociation First? MM Dynamics and QM/MM Metadynamics Study
Rolf David, Hélène Jamet, Vincent Nivière, et al.
Journal of the American Chemical Society
|
June 6, 2022
Acids at the Edge: Why Nitric and Formic Acid Dissociations at Air-Water Interfaces Depend on Depth and on Interface Specific Area
Miguel de la Puente, Rolf David, Axel Gomez, et al.
The Journal of Physical Chemistry. B
|
August 18, 2020
Effect of Oxidation Level on the Interfacial Water at the Graphene Oxide-Water Interface: From Spectroscopic Signatures to Hydrogen-Bonding Environment
Rolf David, Aashish Tuladhar, Le Zhang, et al.
The Journal of Physical Chemistry. B
|
January 30, 2019
Interfacial Water at Graphene Oxide Surface: Ordered or Disordered?
Visal Subasinghege Don, Rolf David, Pu Du, et al.
Chemical Communications (Cambridge, England)
|
September 3, 2025
Probing oxidation-controlled proton transfer at the graphene oxide-water interface with deep neural network force fields
Golam Azom, Toheeb O Balogun, Anne Milet, et al.
Page
of 3