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Data for: Evaporation driven by conductive heat transport
The present data is a digest of the simulations conducted in the scope of the related publication. The phenomena of stationary evaporation of the Lennard-Jones-truncated-shifted... -
Fast and interactive positioning of proteins within membranes
This dataset contains the input, configuration and output files described in Lanrezac et al 2022 (in press). It also contains binaries or UnityMol, MDDriver and BioSpring, which... -
MD-simulation-of-twinned-nanowires
Molecular Dynamics Simulation of tensile tests on twinned and non-twinned <110>-oriented Au nano wires -
Low-frequency dielectric response of tetragonal perovskite CH3NH3PbI3
The dielectric properties of tetragonal hybrid perovskite CH3NH3PbI3 are studied through molecular dynamics at a temperature of 300 K in the presence of a finite electric field.... -
Heat and charge transport in H2O at ice-giant conditions from ab initio molec...
The impact of the inner structure and thermal history of planets on their observable features, such as luminosity or magnetic field, crucially depends on the poorly known heat... -
Inexpensive modeling of quantum dynamics using path integral generalized Lang...
The properties of molecules and materials containing light nuclei are affected by their quantum mechanical nature. Accurate modeling of these quantum nuclear effects requires... -
Inexpensive modeling of quantum dynamics using path integral generalized Lang...
The properties of molecules and materials containing light nuclei are affected by their quantum mechanical nature. Accurate modeling of these quantum nuclear effects requires... -
Unraveling the synergy between metal-organic frameworks and co-catalysts in p...
We investigate the synergy occurring in photocatalytic water splitting between the metal-organic framework MIL-125-NH2 and two co-catalysts, namely NiO and Ni2P, by calculating... -
Reaction pathway of oxygen evolution on Pt(1 1 1) revealed through constant F...
The pathway of the oxygen evolution reaction at the Pt(1 1 1)/water interface is disclosed through constant Fermi level molecular dynamics. Upon the application of a positive...