Rolf David

Junior Professor

Institut des Sciences Moléculaires

France

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About

Rolf David is a Junior Professor at the Département de Chimie Moléculaire in France. His research focuses on machine learning in chemical reactivity, molecular dynamics simulations, and the study of interfaces, particularly involving graphene oxide and liquid interactions. Recent publications include works on automated sampling for reactive potentials and the investigation of reaction mechanisms in detailed chemical environments.

Articles (10)

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2025

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2024

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2024

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2024

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2024

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2023

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2022

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2022

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2022

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2021

Collaborators (5)

Damien Laage

FRANCE

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Guillaume Stirnemann

Institut de Biologie Physico-Chimique

FRANCE

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Donghui Zhang

William W. Tison Distinguished Professor

Louisiana State University

UNITED STATES

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Iñaki Tuñón

University of Valencia

SPAIN

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Revati Kumar

Adjunct Associate Professor

Louisiana State University

UNITED STATES

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Rolf David

Research Interests

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Articles (10)

ArcaNN: automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials

Competing Reaction Mechanisms of Peptide Bond Formation in Water Revealed by Deep Potential Molecular Dynamics and Path Sampling

Prebiotic chemical reactivity in solution with quantum accuracy and microsecond sampling using neural network potentials

From Graphene Oxide to Graphene: Changes in Interfacial Water Structure and Reactivity Using Deep Neural Network Force Fields

Neural network potentials for exploring condensed phase chemical reactivity

Adsorption Studies at the Graphene Oxide–Liquid Interface: A Molecular Dynamics Study

Unraveling the Role of Charge Patterning in the Micellar Structure of Sequence-Defined Amphiphilic Peptoid Oligomers by Molecular Dynamics Simulations

Acids at the Edge: Why Nitric and Formic Acid Dissociations at Air–Water Interfaces Depend on Depth and on Interface Specific Area

A bio-inspired heterodinuclear hydrogenase CoFe complex

Effect of anion identity on ion association and dynamics of sodium ions in non-aqueous glyme based electrolytes—OTf vs TFSI

Collaborators (5)

Damien Laage

Guillaume Stirnemann

Donghui Zhang

Iñaki Tuñón

Revati Kumar

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