593 citations
- Centre National de la Recherche ScientifiqueFR145 papers
- Université de BordeauxFR114 papers
- Laboratoire d'Astrophysique de BordeauxFR52 papers
- Sorbonne UniversitéFR36 papers
- Institut du CerveauFR24 papers
- Université Paris Sciences et LettresFR20 papers
- Université Paris-SaclayFR19 papers
- Laboratoire d’Etudes du Rayonnement et de la Matière en Astrophysique et AtmosphèresFR16 papers
- Aix-Marseille UniversitéFR15 papers
- Instituto de Física FundamentalES15 papers
- Spanish National ObservatoryES14 papers
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7 papers · 1 filter
Thermodynamical study of N clathrate hydrate from DFT calculations
L. Martin-Gondre, V. Meko Fotso, C. Métais +3
Thermodynamic stability of N clathrate hydrates in the sI and sII structures is investigated using density functional theory with several exchange-correlation functionals, expl…
Hydrogen abstraction from metal surfaces: When electron-hole pair excitations strongly affect hot-atom recombination
Oihana Galparsoro, Rémi Pétuya, Fabio Busnengo +4
Using molecular dynamics simulations, we predict that the inclusion of nonadiabatic electronic excitations influences the dynamics of preadsorbed hydrogen abstraction from the W(11…
Energy Dissipation to Tungsten Surfaces upon Eley-Rideal Recombination of N2 and H2
O. Galparsoro, R. Pétuya, J. I. Juaristi +3
Quasiclassical molecular dynamics simulations are performed to investigate energy dissipation to the (100) and (110) tungsten surfaces upon Eley-Rideal (ER) recombination of H2 and…
Roadmap on Electronic Structure Codes in the Exascale Era
Vikram Gavini, Stefano Baroni, Volker Blum +38
Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state…
Biredox ionic liquids with solid-like redox density in the liquid state for high-energy supercapacitors
Eléonore Mourad, Laura Coustan, Pierre Lannelongue +6
Kinetics of electrochemical reactions are several orders of magnitude slower in solids than in liquids as a result of the much lower ion diffusivity. Yet, the solid state maximizes…
Polydopamine-Coated TiO2 Nanotubes for Selective Photocatalytic Oxidation of Benzyl Alcohol to Benzaldehyde under Visible Light
Jyotsna Tripathy, Gabriel Loget, Marco Altomare +1
TiO2 nanotube arrays grown by anodization were coated with thin layers of polydopamine as visible light sensitizer. The PDA-coated TiO2 scaffolds were used as photocatalyst for sel…