42 citations · 221 across the 14 of their papers we have counts for
3 papers · 1 filter
Chemi-sorbed versus physi-sorbed surface charge and its impact on electrokinetic transport: carbon versus boron-nitride surface
Etienne Mangaud, Marie-Laure Bocquet, Lydéric Bocquet +1
The possibility to control electrokinetic transport through carbon and hexagonal boron nitride (hBN) nanotubes has recently opened new avenues for nanofluidic approaches to face ou…
Reduced variance analysis of molecular dynamics simulations by linear combination of estimators
Samuel W. Coles, Etienne Mangaud, Daan Frenkel +1
Building upon recent developments of force-based estimators with a reduced variance for the computation of densities, radial distribution functions or local transport properties fr…
Nuclear Quantum Effects in liquid water at near classical computational cost using the adaptive Quantum Thermal Bath
Nastasia Mauger, Thomas Plé, Louis Lagardère +4
We demonstrate the accuracy and efficiency of a recently introduced approach to account for nuclear quantum effects (NQE) in molecular simulations: the adaptive Quantum Thermal Bat…