Rolf David - Publications, H-index & Citations

Rolf David

communaute universite grenoble alpes

16H指数

46论文数

668被引数

收录论文 19

发表时间

Probing Oxidation-Controlled Proton Transfer at the Graphene Oxide-Water Interface with Deep Neural Network Force Fields 利用深度神经网络力场探测氧化控制下的质子转移在氧化石墨烯-水界面

Chem. Commun.

IF4.2

2025-08-27

PREAI

Golam Azom; Toheeb Balogun; Anne Milet; Rolf David; Revati Kumar

ArcaNN: automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials ArcaNN: 用于化学反应机器学习原子间势的训练集的自动增强采样生成

DIGITAL DISCOVERY

IF5.6

2025-01-01

OAAI

David, Rolf; de la Puente, Miguel; Gomez, Axel; Anton, Olaia; Stirnemann, Guillaume; Laage, Damien

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

JOURNAL OF PHYSICAL CHEMISTRY C

IF3.2

2024-09-24

PREAI

Azom, Golam; Milet, Anne; David, Rolf; Kumar, Revati

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

IF9.1

2024-05-29

OAAI

Benayad, Zakarya; David, Rolf; Stirnemann, Guillaume

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

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

IF15.6

2024-05-13

OAAI

David, Rolf; Tunon, Inaki; Laage, Damien

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

JOURNAL OF PHYSICAL CHEMISTRY C

IF3.2

2023-03-20

OAAI

Don, Visal Subasinghege; Kim, Lukas; David, Rolf; Nauman, Julia A.; Kumar, Revati

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

MACROMOLECULES

IF5.2

2022-06-14

OAAI

Tsai, Erin; Dona, Hishara Keshani Gallage; Tong, Xinjie; Du, Pu; Novak, Brian; David, Rolf; Rick, Steven W.; Zhang, Donghui; Kumar, Revati

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

IF15.6

2022-06-06

OAAI

de la Puente, Miguel; David, Rolf; Gomez, Axel; Laage, Damien

A bio-inspired heterodinuclear hydrogenase CoFe complex

FARADAY DISCUSSIONS

IF3.1

2022-01-01

OAAI

Sun, Lili; Adam, Suzanne M.; Mokdad, Walaa; David, Rolf; Milet, Anne; Artero, Vincent; Duboc, Carole

Effect of anion identity on ion association and dynamics of sodium ions in non-aqueous glyme based electrolytes-OTf vs TFSI 阴离子同一性对非水基电解质中钠离子离子缔合和动力学的影响-OTf vs TFSI

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2021-05-12

PREAI

Li, Ke; Subasinghege Don, Visal; Gupta, Chris S.; David, Rolf; Kumar, Revati

Mining QTL and genes for root traits and biochemical parameters under vegetative drought in South Indian genotypes of finger millet (Eleusine coracana (L.) Gaertn) by association mapping and in silico comparative genomics

BIOCATALYSIS AND AGRICULTURAL BIOTECHNOLOGY

IF3.8

2021-03-01

PREAI

David, R. Host Antony; Ramakrishnan, M.; Maharajan, T.; BarathiKannan, K.; Babu, G. Atul; Daniel, Melvin A.; Agastian, Paul; Caesar, S. Antony; Ignacimuthu, S.

Reactive events at the graphene oxide-water interface

CHEMICAL COMMUNICATIONS

IF4.2

2021-01-01

PREAI

David, Rolf; Kumar, Revati

Molecular docking, spectroscopic studies on 4-[2-(Dipropylamino)ethyl]-1,3-dihydro-2H-indol-2-one and QSAR study of a group of dopamine agonists by density functional method

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

IF4.6

2019-11-01

PREAI

Kuruvilla, Tintu K.; Muthu, S.; Prasana, Johanan Christian; George, Jacob; Saji, Rinnu Sara; Geoffrey, Ben; David, Host Antony R.

Effect of Monoelectronic Oxidation of an Unsymmetrical Phenoxido-Hydroxido Bridged Dicopper(II) Complex

INORGANIC CHEMISTRY

IF4.7

2018-09-18

PREAI

Thibon-Pourret, Aurore; Gennarini, Federica; David, Rolf; Isaac, James A.; Lopez, Isidoro; Gellon, Gisele; Molton, Florian; Wojcik, Laurianne; Philouze, Christian; Flot, David; Le Mest, Yves; Reglier, Marius; Le Poul, Nicolas; Jamet, Helene; Belle, Catherine

Tetranuclear and dinuclear phenoxido bridged copper complexes based on unsymmetrical thiosemicarbazone ligands

DALTON TRANSACTIONS

IF3.3

2018-01-01

PREAI

Isaac, J. A.; Mansour, A. -T.; David, R.; Kochem, A.; Philouze, C.; Demeshko, S.; Meyer, F.; Reglier, M.; Simaan, A. J.; Caldarelli, S.; Yemloul, M.; Jamet, H.; Thibon-Pourret, A.; Belle, C.

Influence of Asymmetry on the Redox Properties of Phenoxo- and Hydroxo-Bridged Dicopper Complexes: Spectroelectrochemical and Theoretical Studies

INORGANIC CHEMISTRY

IF4.7

2017-06-30

PREAI

Gennarini, Federica; David, Rolf; Lopez, Isidoro; Le Mest, Yves; Reglier, Marius; Belle, Catherine; Thibon-Pourret, Aurore; Jamet, Helene; Le Poul, Nicolas

Iron Hydroperoxide Intermediate in Superoxide Reductase: Protonation or Dissociation First? MM Dynamics and QM/MM Metadynamics Study

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2017-05-30

PREAI

David, Rolf; Jamet, Helene; Niviere, Vincent; Moreau, Yohann; Milet, Anne

Room-Temperature Characterization of a Mixed-Valent μ-Hydroxodicopper(II,III) Complex

INORGANIC CHEMISTRY

IF4.7

2016-08-12

OAAI

Isaac, James A.; Gennarini, Federica; Lopez, Isidoro; Thibon-Pourret, Aurore; David, Rolf; Gellon, Gisele; Gennaro, Beatrice; Philouze, Christian; Meyer, Franc; Demeshko, Serhiy; Le Mest, Yves; Reglier, Marius; Jamet, Helene; Le Poul, Nicolas; Belle, Catherine

Hosting Adamantane in the Substrate Pocket of Laccase: Direct Bioelectrocatalytic Reduction of O2 on Functionalized Carbon Nanotubes

ACS CATALYSIS

IF13.1

2016-06-08

PREAI

Lalaoui, Noemie; David, Rolf; Jamet, Helene; Holzinger, Michael; Le Goff, Alan; Cosnier, Serge

研究方向