63 citations · 69 across the 2 of their papers we have counts for
2 papers
cond-mat.stat-mech2016★ 6 cited
Estimating the speed-up of Adaptively Restrained Langevin Dynamics
Zofia Trstanova, Stephane Redon
We consider Adaptively Restrained Langevin dynamics, in which the kinetic energy function vanishes for small velocities. Properly parameterized, this dynamics makes it possible to…
physics.chem-ph2014★ 63 cited
Interactive Chemical Reactivity Exploration
Moritz P. Haag, Alain C. Vaucher, Mael Bosson +2
Elucidating chemical reactivity in complex molecular assemblies of a few hundred atoms is, despite the remarkable progress in quantum chemistry, still a major challenge. Black-box…