242 citations · 719 across the 11 of their papers we have counts for
6 papers · 1 filter
Deep learning path-like collective variable for enhanced sampling molecular dynamics
Thorben Fröhlking, Luigi Bonati, Valerio Rizzi +1
Several enhanced sampling techniques rely on the definition of collective variables to effectively explore free energy landscapes. Existing variables that describe the progression…
Rare Event Kinetics from Adaptive Bias Enhanced Sampling
Dhiman Ray, Narjes Ansari, Valerio Rizzi +2
We introduce a novel enhanced sampling approach named OPES flooding for calculating the kinetics of rare events from atomistic molecular dynamics simulation. This method is derived…
Data-Driven Collective Variables for Enhanced Sampling
Luigi Bonati, Valerio Rizzi, Michele Parrinello
Designing an appropriate set of collective variables is crucial to the success of several enhanced sampling methods. Here we focus on how to obtain such variables from information…
Blind search for complex chemical pathways using Harmonic Linear Discriminant Analysis
Valerio Rizzi, Dan Mendels, Emilia Sicilia +1
Disentangling the mechanistic details of a chemical reaction pathway is a hard problem that often requires a considerable amount of chemical intuition and a component of luck. Expe…
The onset of dehydrogenation in solid Ammonia Borane, an ab-initio metadynamics study
Valerio Rizzi, Daniela Polino, Emilia Sicilia +2
The discovery of effective hydrogen storage materials is fundamental for the progress of a clean energy economy. Ammonia borane () has attracted great interest a…
Inelastic electron injection in a water chain
Valerio Rizzi, Tchavdar N. Todorov, Jorge J. Kohanoff
Irradiation of biological matter triggers a cascade of secondary particles that interact with their surroundings, resulting in damage. Low-energy electrons are one of the main seco…