646 citations · 2.1k across the 28 of their papers we have counts for
4 papers · 1 filter
Free energy profiles for chemical reactions in solution from high-dimensional neural network potentials: The case of the Strecker synthesis
Alea Miako Tokita, Timothée Devergne, A. Marco Saitta +1
Machine learning potentials (MLPs) have become a popular tool in chemistry and materials science as they combine the accuracy of electronic structure calculations with the high com…
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…
Fully quantum description of the Zundel ion: combining variational quantum Monte Carlo with path integral Langevin dynamics
Félix Mouhat, Sandro Sorella, Rodolphe Vuilleumier +2
We introduce a novel approach for a fully quantum description of coupled electron-ion systems from first principles. It combines the variational quantum Monte Carlo (QMC) solution…
Quantum Monte Carlo study of the protonated water dimer
Mario Dagrada, Michele Casula, Antonino M. Saitta +2
We report an extensive theoretical study of the protonated water dimer (Zundel ion) by means of the highly correlated variational Monte Carlo and lattice regularized Monte Carlo ap…