Understanding Molecular Simulation: From Algorithms to Applications explains the physics behind the "recipes" of molecular simulation for materials science. Com

Molecular Dynamic Simulation: Fundamentals and Applications explains the basic principles of MD simulation and explores its recent developments and roles in adv

Printed Edition of the Special Issue Published in Entropy

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