Rolf David

Scopus Author ID ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 16

Top Topics

Molecular Dynamics

Transition Metal

Top Venues

Proceedings of the National Academy of Sciences of the United States of America

Journal of the American Chemical Society

Inorganic chemistry

The journal of physical chemistry. B

This page only lists publications with an associated author ORCID identifier.

Publications

Rolf David, Iñaki Tuñón, Damien Laage
Competing Reaction Mechanisms of Peptide Bond Formation in Water Revealed by Deep Potential Molecular Dynamics and Path Sampling. Journal of the American Chemical Society 146 (20) (2024)
Zakarya Benayad, Rolf David, Guillaume Stirnemann
Prebiotic chemical reactivity in solution with quantum accuracy and microsecond sampling using neural network potentials. Proceedings of the National Academy of Sciences of the United States of America 121 (23) (2024)
Rolf David, Iñaki Tuñón, Damien Laage
Competing Reaction Mechanisms of Peptide Bond Formation in Water Revealed by Deep Potential Molecular Dynamics and Path Sampling. Journal of the American Chemical Society (2024)
Zakarya Benayad, Rolf David, Guillaume Stirnemann
Prebiotic chemical reactivity in solution with quantum accuracy and microsecond sampling using neural network potentials. Proceedings of the National Academy of Sciences of the United States of America 121 (23) (2024)
Zakarya Benayad, Rolf David, Guillaume Stirnemann
Prebiotic chemical reactivity in solution with quantum accuracy and microsecond sampling using neural network potentials. Proceedings of the National Academy of Sciences of the United States of America 121 (23) (2024)
Visal Subasinghege Don, Lukas Kim, Rolf David, Julia A Nauman, Revati Kumar
Adsorption Studies at the Graphene Oxide-Liquid Interface: A Molecular Dynamics Study. The journal of physical chemistry. C, Nanomaterials and interfaces 127 (12) (2023)
Miguel de la Puente, Rolf David, Axel Gomez, Damien Laage
Acids at the Edge: Why Nitric and Formic Acid Dissociations at Air-Water Interfaces Depend on Depth and on Interface Specific Area. Journal of the American Chemical Society 144 (23) (2022)
Erin Tsai, Hishara Keshani Gallage Dona, Xinjie Tong, Pu Du, Brian Novak, Rolf David, Steven W Rick, Donghui Zhang, Revati Kumar
Unraveling the Role of Charge Patterning in the Micellar Structure of Sequence-Defined Amphiphilic Peptoid Oligomers by Molecular Dynamics Simulations. Macromolecules 55 (12) (2022)
Lili Sun, Suzanne M Adam, Walaa Mokdad, Rolf David, Anne Milet, Vincent Artero, Carole Duboc
A bio-inspired heterodinuclear hydrogenase CoFe complex. Faraday discussions 234 (0) (2022)
Rolf David, Revati Kumar
Reactive events at the graphene oxide-water interface. Chemical communications (Cambridge, England) 57 (88) (2021)
Rolf David, Aashish Tuladhar, Le Zhang, Christopher G Arges, Revati Kumar
Effect of Oxidation Level on the Interfacial Water at the Graphene Oxide-Water Interface: From Spectroscopic Signatures to Hydrogen-Bonding Environment. The journal of physical chemistry. B 124 (37) (2020)
Caitlin G Bresnahan, Rolf David, Anne Milet, Revati Kumar
Ion Pairing in HCl-Water Clusters: From Electronic Structure Investigations to Multiconfigurational Force-Field Development. The journal of physical chemistry. A 123 (43) (2019)
Visal Subasinghege Don, Rolf David, Pu Du, Anne Milet, Revati Kumar
Interfacial Water at Graphene Oxide Surface: Ordered or Disordered? The journal of physical chemistry. B 123 (7) (2019)
Aurore Thibon-Pourret, Federica Gennarini, Rolf David, James A Isaac, Isidoro Lopez, Gisèle Gellon, Florian Molton, Laurianne Wojcik, Christian Philouze, David Flot, Yves Le Mest, Marius Réglier, Nicolas le Poul, Hélène Jamet, Catherine Belle
Effect of Monoelectronic Oxidation of an Unsymmetrical Phenoxido-Hydroxido Bridged Dicopper(II) Complex. Inorganic chemistry 57 (19) (2018)
Rolf David, Hélène Jamet, Vincent Nivière, Yohann Moreau, Anne Milet
Iron Hydroperoxide Intermediate in Superoxide Reductase: Protonation or Dissociation First? MM Dynamics and QM/MM Metadynamics Study. Journal of chemical theory and computation 13 (6) (2017)
Federica Gennarini, Rolf David, Isidoro López, Yves Le Mest, Marius Réglier, Catherine Belle, Aurore Thibon-Pourret, Hélène Jamet, Nicolas le Poul
Influence of Asymmetry on the Redox Properties of Phenoxo- and Hydroxo-Bridged Dicopper Complexes: Spectroelectrochemical and Theoretical Studies. Inorganic chemistry 56 (14) (2017)