1.9k citations · 2.5k across the 16 of their papers we have counts for
16 papers
Free energies and optimal reaction coordinates via entropy production
Jérémy Diharce, Line Mouaffac, Axel Dian +1
We show through theory and numerical experiments that a straightforward calculation of entropy production on short molecular dynamics trajectories allows estimating free-energy bar…
PLUMED Tutorials: a collaborative, community-driven learning ecosystem
Gareth A. Tribello, Massimiliano Bonomi, Giovanni Bussi +60
In computational physics, chemistry, and biology, the implementation of new techniques in a shared and open source software lowers barriers to entry and promotes rapid scientific p…
Biaxial strain effects in 2D diamond formation from graphene stacks
Rajaji Vincent, Riccardo Galafassi, Mohammad Hellani +10
Discovering innovative methods to understand phase transitions, modify phase diagrams, and uncover novel synthesis routes poses significant and far-reaching challenges. In this stu…
Data-driven path collective variables
Arthur France-Lanord, Hadrien Vroylandt, Mathieu Salanne +3
Identifying optimal collective variables to model transformations, using atomic-scale simulations, is a long-standing challenge. We propose a new method for the generation, optimiz…
Optimal reaction coordinates and kinetic rates from the projected dynamics of transition paths
Line Mouaffac, Karen Palacio-Rodriguez, Fabio Pietrucci
Finding optimal reaction coordinates and predicting accurate kinetic rates for activated processes are two of the foremost challenges of molecular simulations. We introduce an algo…
A critical comparison of general-purpose collective variables for crystal nucleation
Julien Lam, Fabio Pietrucci
The nucleation of crystals is a prominent phenomenon in science and technology that still lacks a full atomic-scale understanding. Much work has been devoted to identifying order p…