Rolf David

• Discussion Leader of the GRS session Chemistry and Physics of Liquids, Holderness, US, August 3-4th 2019
• Chairman of a PHYS session at the 257th ACS National Meeting “Chemistry for New Frontiers”, Orlando, US, March/April 31-4th, 2019
• Invited talk at the 257th ACS National Meeting “Chemistry for New Frontiers”, Orlando, US, March/April 31-4th, 2019
• 1st prize poster at Journée de printemps SCF Rhône-Alpes 2016, Grenoble, FR, June 9th, 2016
• 1st prize poster at the 7th Modeling Interactions in Biomolecules, Prague, CZ, September 14-18th, 2015

P1. Gradisteanu, V.; Chan, E. W.; Hedges, L.; Malagarriga, M.; David, R.; De La Puente, M.; Laage, D.; Tuñón, I.; Van Der Kamp, M. W.; Zinovjev, K. Simulating Enzyme Catalysis with Electrostatically Embedded Machine Learning Potentials. Chem. Sci. 2026, 17 (17), 8542–8556. https://doi.org/10.1039/D6SC01156J.

P2. Benayad, Z.; David, R.; Stirnemann, G. Deciphering the Molecular Mechanisms of Phosphoester Bond Formation in Abiotic Conditions With Reactive Neural Network Potentials. Chem. – Eur. J. 2026, 32 (8), e02428. https://doi.org/10.1002/chem.202502428.

P3. Azom, G.; Balogun, T. O.; Milet, A.; David, R.*; Kumar, R.* Probing Oxidation-Controlled Proton Transfer at the Graphene Oxide-Water Interface with Deep Neural Network Force Fields. Chem. Commun. 2025, 61 (78), 15223–15226. https://doi.org/10.1039/d5cc03431k.

P4. David, R.*; de la Puente, M.; Gomez, A.; Anton, O.; Stirnemann, G.*; Laage, D.* ArcaNN: Automated Enhanced Sampling Generation of Training Sets for Chemically Reactive Machine Learning Interatomic Potentials. Digital Discovery 2025, 4 (1), 54–72. https://doi.org/10.1039/d4dd00209a.

arXiv: https://doi.org/10.48550/arXiv.2407.07751

P5. Golam, A.; Milet, A.; David, R.*; Kumar, R.* From Graphene Oxide to Graphene: Changes in Interfacial Water Structure and Reactivity Using Deep Neural Network Force Fields. J. Phys. Chem. C 2024, acs.jpcc.4c03444. https://doi.org/10.1021/acs.jpcc.4c03444.

P6. David, R.; Tuñón, I.; Laage, D.* Competing Reaction Mechanisms of Peptide Bond Formation in Water Revealed by Deep Potential Molecular Dynamics and Path Sampling. J. Am. Chem. Soc. 2024, 146 (20), 14213–14224. https://doi.org/10.1021/jacs.4c03445.

ChemRxiv: https://doi.org/10.26434/chemrxiv-2024-tfk5v

P7. Gomez, A.†; de la Puente, M.†; David, R.; Laage, D.* Neural network potentials for exploring condensed phase chemical reactivity. C. R. Chim. 2024. https://doi.org/10.5802/crchim.315. († contributed equally)

ChemRxiv: https://doi.org/10.26434/chemrxiv-2024-9j85m-v2

P8. Benayad, Z.†; David, R.†; Stirnemann G.* Prebiotic Chemical Reactivity in Solution with Quantum Accuracy and Microsecond Sampling Using Neural Network Potentials. Proc. Natl. Acad. Sci. 2024, 121 (23), e2322040121. https://doi.org/10.1073/pnas.2322040121). († contributed equally)

ChemRxiv: https://doi.org/10.26434/chemrxiv-2023-8c1mt

P9. Subasinghege Don, V.; Kim, L.; David, R.; Nauman, J. A.; Kumar, R.* Adsorption Studies at the Graphene Oxide – Liquid Interface: A Molecular Dynamics Study. J. Phys. Chem. C 2023, 127, 5920−5930 https://doi.org/10.1021/acs.jpcc.2c07080.

P10. Tsai, E.; Gallage Dona, H. K.; Tong, X.; Du, P.; Novak, B.; David, R.; Rick, S. W.; Zhang, D.; Kumar, R.* Unraveling the Role of Charge Patterning in the Micellar Structure of Sequence-Defined Amphiphilic Peptoid Oligomers by Molecular Dynamics Simulations. Macromolecules 2022, 55 (12), 5197–5212 https://doi.org/10.1021/acs.macromol.2c00141.

P11. de la Puente, M.; David, R.; Gomez, A.; Laage, D.* Acids at the Edge: Why Nitric and Formic Acid Dissociations at Air–Water Interfaces Depend on Depth and on Interface Specific Area. J. Am. Chem. Soc. 2022, 144 (23), 10524–10529. https://doi.org/10.1021/jacs.2c03099.

P12. Sun, L.; Adam, S. M.; Mokdad, W.; David, R.; Milet, A.; Artero, V.*; Duboc, C.* A Bio-Inspired Heterodinuclear CoFe Complex of the Hydrogenases. Faraday Discuss. 2022 234, 34–41. https://doi.org/10.1039/D1FD00085C.

P13. David, R.; Kumar, R.* Reactive Events at the Graphene Oxide–Water Interface. Chem. Commun. 2021, 57 (88), 11697–11700. https://doi.org/10.1039/D1CC04589J.

P14. Li, K.; Subasinghege Don, V.; Gupta, C. S.; David, R.; Kumar, R.* Effect of Anion Identity on Ion Association and Dynamics of Sodium Ions in Non-Aqueous Glyme Based Electrolytes—OTf vs TFSI. J. Chem. Phys. 2021, 154 (18), 184505 https://doi.org/10.1063/5.0046073.

P15. David, R.; Tuladhar, A.*; Zhang, L.; Arges, C.; Kumar, R.* Effect of Oxidation Level on the Interfacial Water at the Graphene Oxide–Water Interface: From Spectroscopic Signatures to Hydrogen-Bonding Environment. J. Phys. Chem. B 2020, 124 (37), 8167–8178. https://doi.org/10.1021/acs.jpcb.0c05282.

P16. Bresnahan, C. G.; David, R.; Milet, A.; Kumar, R.* Ion Pairing in HCl–Water Clusters: From Electronic Structure Investigations to Multiconfigurational Force-Field Development. J. Phys. Chem. A 2019, 123 (43), 9371–9381. https://doi.org/10.1021/acs.jpca.9b07775.

P17. Subasinghege Don, V.†; David, R.†; Du, P.; Milet, A.; Kumar, R.* Interfacial Water at Graphene Oxide Surface: Ordered or Disordered? J. Phys. Chem. B 2019, 123 (7), 1636–1649. https://doi.org/10.1021/acs.jpcb.8b10987. († contributed equally)

P18. Isaac, J. A.; Mansour, A.-T.; David, R.; Kochem, A.; Philouze, C.; Demeshko, S.; Meyer, F.; Réglier, M.; Simaan, A. J.; Caldarelli, S.; Yemloul, M.; Jamet, H.; Thibon-Pourret, A.; Belle, C.* Tetranuclear and Dinuclear Phenoxido Bridged Copper Complexes Based on Unsymmetrical Thiosemicarbazone Ligands. Dalt. Trans. 2018, 47 (29), 9665–9676. https://doi.org/10.1039/C8DT02452A.

P19. Thibon-Pourret, A.*; Gennarini, F.; David, R.; Isaac, J. A.; Lopez, I.; Gellon, G.; Molton, F.; Wojcik, L.; Philouze, C.; Flot, D.; Le Mest, Y.; Réglier, M.; Le Poul, N.; Jamet, H.; Belle, C. Effect of Monoelectronic Oxidation of an Unsymmetrical Phenoxido-Hydroxido Bridged Dicopper(II) Complex. Inorg. Chem. 2018, 57 (19), 12364–12375. https://doi.org/10.1021/acs.inorgchem.8b02127.

P20. David, R.; Jamet, H.; Nivière, V.; Moreau, Y.; Milet, A.* Iron Hydroperoxide Intermediate in Superoxide Reductase: Protonation or Dissociation First? MM Dynamics and QM/MM Metadynamics Study. J. Chem. Theory Comput. 2017, 13 (6), 2987–3004. https://doi.org/10.1021/acs.jctc.7b00126.

P21. Gennarini, F.; David, R.; López, I.; Le Mest, Y.; Réglier, M.; Belle, C.; Thibon-Pourret, A.; Jamet, H.*; Le Poul, N.* Influence of Asymmetry on the Redox Properties of Phenoxo- and Hydroxo-Bridged Dicopper Complexes: Spectroelectrochemical and Theoretical Studies. Inorg. Chem. 2017, 56 (14), 7707–7719. https://doi.org/10.1021/acs.inorgchem.7b00338.

P22. Lalaoui, N.; David, R.; Jamet, H.; Holzinger, M.; Le Goff, A.*; Cosnier, S. Hosting Adamantane in the Substrate Pocket of Laccase: Direct Bioelectrocatalytic Reduction of O2on Functionalized Carbon Nanotubes. ACS Catal. 2016, 6 (7), 4259–4264. https://doi.org/10.1021/acscatal.6b00797.

P23. Isaac, J. A.; Gennarini, F.; López, I.; Thibon-Pourret, A.; David, R.; Gellon, G.; Gennaro, B.; Philouze, C.; Meyer, F.; Demeshko, S.; Le Mest, Y.; Réglier, M.; Jamet, H.; Le Poul, N.*; Belle, C.* Room-Temperature Characterization of a Mixed-Valent μ-Hydroxodicopper(II,III) Complex. Inorg. Chem. 2016, 55 (17), 8263–8266. https://doi.org/10.1021/acs.inorgchem.6b01504.

P24. Rao, K. V. R.; Caiveau, N.; David, R.; Shalayel, I.; Milet, A.; Vallée, Y.* Theoretical Study, Synthesis, and Reactivity of Five-Membered-Ring Acyl Sulfonium Cations. European J. Org. Chem. 2015, 2015 (28), 6125–6129. https://doi.org/10.1002/ejoc.201500749.

T1. “Streamlining the training and the chemical space exploration of neural network potential-based force-field” at: Themosia South East, Marseille, FR, July 18th, 2025

T2. “Réinventer la chimie théorique : IA et apprentissage automatique pour décrypter les mécanismes de réaction dans des systèmes complexes” at: GePhyX, Grenoble, FR, July 3rd, 2025

T3. “How AI can help us elucidate chemical reaction mechanisms?” at: Themosia, Virtual, March 26th, 2025

T4. “Mechanistic insights into the phosphoester bond formation: the role of leaving groups and substituents explored with reactive neural network potentials“ at: ACS National Meeting, San Diego, US, March 23-27th, 2025

T5. “Streamlining the training and the chemical space exploration of neural network potential based force-fields” at: ACS National Meeting “Many Flavors of Chemistry”, New Orleans, US, March 17-21st, 2024

T6. “Combining the power of Neural Network Potentials with Transition Path Sampling to study complex chemical processes” at: Laboratoire de Chimie Théorique - IBPC, Paris, FR, March 7th, 2024 (invited talk)

T7. “Combining the power of Neural Network Potentials with Transition Path Sampling to study complex chemical processes” at: Statistical Thermodynamics & Molecular Simulations Seminar Series, Virtual, February 23rd, 2024 (invited talk)

T8. “L’Intelligence Artificielle (IA) pour la réactivité en chimie” at: Journée CECIC (Local Chemistry-HPC community), Grenoble, FR, July 13th, 2023 (invited talk)

T9. “Reactivity of graphene oxide in aqueous media” at TSRC “Interfacial Molecular and Electronic Structure and Dynamics”, Virtual, June 15-19th, 2020

T10. “Computational studies of an acidic proton at the graphene oxide ‑ water interface” at 257th ACS National Meeting “Chemistry for New Frontiers”, Orlando, US, March/April 31/4th, 2019 (invited talk + chaired a session of the physical chemistry section)

T11. “Mutations on the superoxide reductase: A theoretical study of the 2nd coordination sphere and formation of an oxo-iron” at 255th ACS National Meeting “Nexus of Food, Energy & Water”, New Orleans, US, March 18-22nd, 2018

T12. “Formation of H2O2 in Superoxide Reductase: Protonation or Dissociation First?” at CIMENT (Regional HPC community) Users day, Grenoble, FR, June 1st, 2017

T13. “Formation of H2O2 in Superoxide Reductase: Protonation or Dissociation First?” at Event LABEX ARCANE, Grenoble, FR, October 18th, 2016

T14. “Understanding the formation of H2O2 in superoxide reductase: A metadynamic QM/MM study” at 15th Rencontres de Chimistes Théoriciens Francophones, Lyon, FR, June/July 27-1st, 2016

T15. “Understanding the formation of H2O2 in superoxide reductase: A metadynamic QM/MM study” at 9th Journée de Chimie de Coordination en Rhône-Alpes, Grenoble, FR, April 7th, 2016

T16. “Understanding the formation of H2O2 in superoxide reductase: A metadynamic QM/MM study” at 251st ACS National Meeting “Computers in Chemistry”, San Diego, US, March 14-17th, 2016

Po1. “Capturing Chemical Reactivity and Entropy with Machine Learning Potentials” at EuChemS CompChem 2025, Napoli, IT, September 15-19th, 2025

Po2. “Unlocking the potential of AI to understand chemical reactivity” at MIAI, Grenoble, FR, September 9th, 2025

Po3. “Role of environment in the abiotic peptide bond formation” at 17th Rencontres de Chimistes Théoriciens Francophones, Bordeaux, FR, June/July 27-1st, 2022

Po4. “Role of environment in the abiotic peptide bond formation” at Journées GDR SolvATE 2022, Paris, FR, May 30-31st, 2022

Po5. “Simulations of the graphene oxide water interface: hydrogen bonding and spectroscopy” at Journées “Théorie, Modélisation et Simulation 2020”, Virtual, FR, November 2-6th, 2020

Po6. “Reactivity at the graphene-oxide – acidic aqueous solution interface” at 6th Annual International LSU Research Fair, Baton Rouge, US, November 20th, 2019

Po7. “Reactivity at the graphene-oxide – acidic aqueous solution interface” at 27th Current Trends in Computational Chemistry, Jackson, US, November 8-9th, 2019

Po8. “Reactivity at the graphene-oxide – acidic aqueous solution interface” at GRS/GRC “Chemistry and Physics of Liquids”, Holderness, US, August 3-9th, 2019

Po9. “Understanding the formation of hydrogen peroxide in superoxide reductase: a QM/MM study” at Journée de printemps SCF Rhône-Alpes 2016, Grenoble, FR, June 9th, 2016 (Poster won first prize)

Po9. “Understanding the formation of hydrogen peroxide in superoxide reductase: a QM/MM study” at 10th Journée Scientifique de l’IMBG, Autrans, FR, May 19-20th, 2016

Po10. “Understanding the formation of hydrogen peroxide in superoxide reductase: a QM/MM study” at 7th Modeling Interactions in Biomolecules, Prague, CZ, September 14-18th, 2015 (Poster won first prize)