285 citations
- Centre National de la Recherche ScientifiqueFR39 papers
- École Normale Supérieure - PSLFR37 papers
- Sorbonne UniversitéFR22 papers
- Université Paris Sciences et LettresFR19 papers
- Université Pierre-et-Marie-CurieFR19 papers
- Chimie ParisTechFR6 papers
- Commissariat à l'Énergie Atomique et aux Énergies AlternativesFR6 papers
- CEA Paris-SaclayFR4 papers
- Institut de Recherche de Chimie ParisFR4 papers
- PHENIX laboratoryFR4 papers
- Université Paris-SudFR4 papers
- Institut de minéralogie, de physique des matériaux et de cosmochimieFR3 papers
6 papers · 1 filter
Structure and Chemistry of Graphene Oxide in Liquid Water from First Principles
Félix Mouhat, François-Xavier Coudert, Marie-Laure Bocquet
Graphene oxide is a rising star among 2D materials, yet its interaction with liquid water remains a fundamentally open question: experimental characterization at the atomic scale i…
Tannin-controlled micelles and fibrils of -casein
Wei Ma, Christophe Tribet, Sylvain Guyot +1
Effects of green tea tannin epigallocatechin-gallate (EGCG) on thermal-stress-induced amyloid fibril formation of reduced carboxymethylated bovine milk protein -casein (RCMK) we…
Resource-Efficient Quantum Algorithm for Protein Folding
Anton Robert, Panagiotis Kl. Barkoutsos, Stefan Woerner +1
Predicting the three-dimensional (3D) structure of a protein from its primary sequence of amino acids is known as the protein folding (PF) problem. Due to the central role of prote…
Simulating electrochemical systems by combining the finite field method with a constant potential electrode
Thomas Dufils, Guillaume Jeanmairet, Benjamin Rotenberg +2
A better understanding of interfacial mechanisms is needed to improve the performances of electrochemical devices. Yet, simulating an electrode surface at fixed electrolyte composi…
Vibron-assisted spin excitation in a magnetically anisotropic nickelocene complex
N. Bachellier, B. Verlhac, L. Garnier +9
The ability to electrically-drive spin excitations in molecules with magnetic anisotropy is key for high-density storage and quantum-information technology. Electrons, however, als…
The Behavior of Flexible MIL-53(Al) upon CH4 and CO2 Adsorption
Anne Boutin, François-Xavier Coudert, Marie-Anne Springuel-Huet +3
The use of the osmotic thermodynamic model, combined with a series of methane and carbon dioxide gas adsorption experiments at various temperatures, has allowed shedding some new l…