Publications by authors named "Rolf David"

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Probing oxidation-controlled proton transfer at the graphene oxide-water interface with deep neural network force fields.
Golam Azom, Toheeb O Balogun, Anne Milet, Rolf David, Revati Kumar

Chem Commun (Camb)· September 2025

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ArcaNN: automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials.
Rolf David, Miguel de la Puente, Axel Gomez, Olaia Anton, Guillaume Stirnemann

Digit Discov· January 2025

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Prebiotic chemical reactivity in solution with quantum accuracy and microsecond sampling using neural network potentials.
Zakarya Benayad, Rolf David, Guillaume Stirnemann

Proc Natl Acad Sci U S A· June 2024

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Competing Reaction Mechanisms of Peptide Bond Formation in Water Revealed by Deep Potential Molecular Dynamics and Path Sampling.
Rolf David, Iñaki Tuñón, Damien Laage

J Am Chem Soc· May 2024

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Adsorption Studies at the Graphene Oxide-Liquid Interface: A Molecular Dynamics Study.
Visal Subasinghege Don, Lukas Kim, Rolf David, Julia A Nauman, Revati Kumar

J Phys Chem C Nanomater Interfaces· March 2023

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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, Damien Laage

J Am Chem Soc· June 2022

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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, Pu Du, Brian Novak, Rolf David

Macromolecules· June 2022

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A bio-inspired heterodinuclear hydrogenase CoFe complex.
Lili Sun, Suzanne M Adam, Walaa Mokdad, Rolf David, Anne Milet

Faraday Discuss· May 2022

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Reactive events at the graphene oxide-water interface.
Rolf David, Revati Kumar

Chem Commun (Camb)· November 2021

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Effect of anion identity on ion association and dynamics of sodium ions in non-aqueous glyme based electrolytes-OTf vs TFSI.
Ke Li, Visal Subasinghege Don, Chris S Gupta, Rolf David, Revati Kumar

J Chem Phys· May 2021

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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, Christopher Arges, Revati Kumar

J Phys Chem B· September 2020

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Ion Pairing in HCl-Water Clusters: From Electronic Structure Investigations to Multiconfigurational Force-Field Development.
Caitlin G Bresnahan, Rolf David, Anne Milet, Revati Kumar

J Phys Chem A· October 2019

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Interfacial Water at Graphene Oxide Surface: Ordered or Disordered?
Visal Subasinghege Don, Rolf David, Pu Du, Anne Milet, Revati Kumar

J Phys Chem B· February 2019

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Effect of Monoelectronic Oxidation of an Unsymmetrical Phenoxido-Hydroxido Bridged Dicopper(II) Complex.
Aurore Thibon-Pourret, Federica Gennarini, Rolf David, James A Isaac, Isidoro Lopez, David Flot

Inorg Chem· October 2018

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Influence of Asymmetry on the Redox Properties of Phenoxo- and Hydroxo-Bridged Dicopper Complexes: Spectroelectrochemical and Theoretical Studies.
Federica Gennarini, Rolf David, Isidoro López, Yves Le Mest, Marius Réglier

Inorg Chem· July 2017

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Iron Hydroperoxide Intermediate in Superoxide Reductase: Protonation or Dissociation First? MM Dynamics and QM/MM Metadynamics Study.
Rolf David, Hélène Jamet, Vincent Nivière, Yohann Moreau, Anne Milet

J Chem Theory Comput· June 2017

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Room-Temperature Characterization of a Mixed-Valent μ-Hydroxodicopper(II,III) Complex.
James A Isaac, Federica Gennarini, Isidoro López, Aurore Thibon-Pourret, Rolf David

Inorg Chem· September 2016

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Rethinking tenure in dental education.
Rebecca L Slayton, Parag R Kachalia, Juanita Lozano-Pineda, David D Rolf, Robert E Kovarik

J Dent Educ· May 2012

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