18.8k citations · 40.6k across the 108 of their papers we have counts for
6 papers · 2 filters
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…
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…
Combining Metadynamics and Integrated Tempering Sampling
Yi Isaac Yang, Haiyang Niu, Michele Parrinello
The simulation of rare events is one of the key problems in atomistic simulations. Towards its solution a plethora of methods have been proposed. Here we combine two such methods m…
Predicting polymorphism in molecular crystals using orientational entropy
Pablo M. Piaggi, Michele Parrinello
We introduce a computational method to discover polymorphs in molecular crystals at finite temperature. The method is based on reproducing the crystallization process starting from…
Chemical Potential Calculations in Non-Homogeneous Liquids
Claudio Perego, Omar Valsson, Michele Parrinello
The numerical computation of chemical potential in dense, non-homogeneous fluids is a key problem in the study of confined fluids thermodynamics. To this day several methods have b…
Frequency adaptive metadynamics for the calculation of rare-event kinetics
Yong Wang, Omar Valsson, Pratyush Tiwary +2
The ability to predict accurate thermodynamic and kinetic properties in biomolecular systems is of both scientific and practical utility. While both remain very difficult, predicti…