181 citations · 1.2k across the 31 of their papers we have counts for
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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…
A variational approach to nucleation simulation
Pablo M. Piaggi, Omar Valsson, Michele Parrinello
We study by computer simulation the nucleation of a supersaturated Lennard-Jones vapor into the liquid phase. The large free energy barriers to transition make the time scale of th…
Transport in quantum multi-barrier systems as random walks on a lattice
Emilio N. M. Cirillo, Matteo Colangeli, Lamberto Rondoni
A quantum finite multi-barrier system, with a periodic potential, is considered and exact expressions for its plane wave amplitudes are obtained using the Transfer Matrix method [1…
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…