38 citations · 113 across the 5 of their papers we have counts for
4 papers · 1 filter
Using metadynamics to build neural network potentials for reactive events: the case of urea decomposition in water
Manyi Yang, Luigi Bonati, Daniela Polino +1
The study of chemical reactions in aqueous media is very important for its implications in several fields of science, from biology to industrial processes. Modelling these reaction…
How collective phenomena impact CO2 reactivity and speciation in different media
Daniela Polino, Emanuele Grifoni, Roger Rousseau +2
CO2 has attracted considerable attention in the recent years due to its role in the greenhouse effect and environmental management. While its reaction with water has been studied e…
Kinetics of aqueous media reactions via ab initio enhanced molecular dynamics: the case of urea decomposition
Daniela Polino, Michele Parrinello
Aqueous solutions provide a medium for many important reactions in chemical synthesis, industrial processes, environmental chemistry, and biological functions. It is an accepted fa…
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…