Section Introduction: Molecular Dynamics Simulations and Reaction Rates

This collection about “Molecular Dynamics simulations and reaction rates” in the “Comprehensive Computational Chemistry” series has attracted excellent scholars from the entire field. Among them are many pioneers and developers of novel methods and tools. The volume features the latest developments of widely used packages to perform MD simulations, methodological advances and many ingenious applications of the state-of-the-art MD methodology, with very different types of materials in varying conditions and for systems of high complexity that could not have been simulated in the past. The contributions in this collection demonstrate the vast potential and promise of utilizing MD, the primary particle-based computer simulation method, to investigate the structural, thermodynamic, and dynamic properties of molecular matter, modeled on multiple scales from including the electronic degrees-of-freedom to meso-scale soft particles, both at equilibrium and non-equilibrium conditions. Many new ideas are given to detect rare events and to improve the poor sampling as well as to connect spatial and temporal scales in multi-scale modeling. Readers can find many ideas on where MD is going in the future, aided by the many flavors of artificial intelligence, combined with knowledge-based modeling and new sophisticated schemes allowing chemical reactions to enter into simulations having classical mechanics as foundation. With such a rapid development it would really be interesting to see in the crystal ball what we will be simulating ten years from now. In this introduction to the volume and research field, we start by looking at the rear-view mirror and discuss some selected single developments that have made the entire Computational Chemistry possible. The present and future is well covered by the contributions of excellent authors to this volume.