no code implementations • 17 May 2022 • Oliver T. Unke, Martin Stöhr, Stefan Ganscha, Thomas Unterthiner, Hartmut Maennel, Sergii Kashubin, Daniel Ahlin, Michael Gastegger, Leonardo Medrano Sandonas, Alexandre Tkatchenko, Klaus-Robert Müller
Molecular dynamics (MD) simulations allow atomistic insights into chemical and biological processes.
no code implementations • 21 Jan 2021 • Ornella Vaccarelli, Dmitry V. Fedorov, Martin Stöhr, Alexandre Tkatchenko
Such a relation is compelling because it connects an electronic property of an isolated atom (atomic polarizability) with an equilibrium distance in a dimer composed of two closed-shell atoms.
Chemical Physics