Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions,

The latest developments in quantum and classical molecular dynamics, related techniques, and their applications to several fields of science and engineering. Mo

Printed Edition of the Special Issue Published in Entropy

Atomic-Scale Modelling of Electrochemical Systems A comprehensive overview of atomistic computational electrochemistry, discussing methods, implementation, and

The field of quantum and molecular simulations has experienced strong growth since the time of the early software packages. A recent study, showed a large incre