activity
20212025
most citedScalable Hybrid Deep Neural Networks/Polarizable Potentials Biomolecular Simulations including long-range effects

47 citations · 194 across the 10 of their papers we have counts for

collaborators
Showing 2021Show all

1 paper · 1 filter

physics.chem-ph2021★ 32 cited

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…