3 datasets found

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...

Water permeation between stacked layers of hBN sheets forming 2D nanochannels is investigated using large-scale ab initio-quality molecular dynamics simulations. A...

The recently published DeePMD model, based on a deep neural network architecture, brings the hope of solving the time-scale issue which often prevents the application of first...