Issue 21, 2022

Quantitative molecular simulations

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.

Graphical abstract: Quantitative molecular simulations

Article information

Article type
Perspective
Submitted
13 Mar 2022
Accepted
30 Apr 2022
First published
04 May 2022
This article is Open Access
Creative Commons BY-NC license

Phys. Chem. Chem. Phys., 2022,24, 12767-12786

Quantitative molecular simulations

K. Töpfer, M. Upadhyay and M. Meuwly, Phys. Chem. Chem. Phys., 2022, 24, 12767 DOI: 10.1039/D2CP01211A

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