18.8k citations · 40.6k across the 108 of their papers we have counts for
14 papers · 1 filter
Enhanced sampling of transition states
Jayashrita Debnath, Michele Invernizzi, Michele Parrinello
The free energy landscapes of several fundamental processes are characterized by high barriers separating long-lived metastable states. In order to explore these type of landscapes…
Multithermal-multibaric molecular simulations from a variational principle
Pablo M. Piaggi, Michele Parrinello
We present a method for performing multithermal-multibaric molecular dynamics simulations that sample entire regions of the temperature-pressure (TP) phase diagram. The method uses…
Atomistic Mechanism of the Nucleation of Methylammonium Lead Iodide Perovskite from Solution
Paramvir Ahlawat, Pablo Piaggi, Michael Graetzel +2
In the ongoing intense quest to increase the photoconversion efficiencies of lead halide perovskites, it has become evident that optimizing the morphology of the material is essent…
Finding Efficient Collective Variables: The Case of Crystallization
Yue-Yu Zhang, Haiyang Niu, GiovanniMaria Piccini +2
Several enhanced sampling methods such as umbrella sampling or metadynamics rely on the identification of an appropriate set of collective variables. Recently two methods have been…
Metadynamics with Discriminants: a Tool for Understanding Chemistry
GiovanniMaria Piccini, Dan Mendels, Michele Parrinello
We introduce an extension of a recently published method\cite{Mendels2018} to obtain low-dimensional collective variables for studying multiple states free energy processes in chem…
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…