Quantitative Molecular Simulations

TL;DR

This paper reviews the current state of quantitative all-atom molecular simulations, emphasizing their ability to model gas, solution, and surface processes with high realism and comparing results directly with experiments.

Contribution

It provides a comprehensive overview of recent advances in atomistic simulations and discusses future challenges to improve their accuracy and applicability.

Findings

Simulations can accurately reproduce experimental data for various phases.

Current methods effectively model intermolecular interactions in different environments.

Future developments are needed to enhance simulation realism and scope.

Abstract

All-atom simulations can provide molecular-level insights into the dynamics of gas-phase, condensed-phase and surface processes. One important requirement is a sufficiently realistic and detailed description of the underlying intermolecular interactions. The present perspective provides an overview of the present status of quantitative atomistic simulations from colleagues' and our own efforts for gas- and solution-phase processes and for the dynamics on surfaces. Particular attention is paid to direct comparison with experiment. An outlook discusses present challenges and future extensions to bring such dynamics simulations even closer to reality.