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Modeling the ferroelectric phase transition in barium titanate with DFT accur...
The accurate description of the structural and thermodynamic properties of ferroelectrics has been one of the most remarkable achievements of Density Functional Theory (DFT).... -
Using metadynamics to build neural network potentials for reactive events: th...
The study of chemical reactions in aqueous media is very important for its implications in several fields of science, from biology to industrial processes. However, modeling... -
A unified approach to enhanced sampling
The sampling problem lies at the heart of atomistic simulations and over the years many different enhanced sampling methods have been suggested towards its solution. These...
