定量分子模拟。

Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel, Switzerland.

Phys Chem Chem Phys. 2022 Jun 1;24(21):12767-12786. doi: 10.1039/d2cp01211a.

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.

全原子模拟可以提供对气相、凝聚相和表面过程动力学的分子水平的见解。一个重要的要求是对基础分子间相互作用进行足够真实和详细的描述。本观点概述了同事和我们自己在气相和溶液相过程以及表面动力学方面的定量原子模拟的现状。特别关注与实验的直接比较。展望部分讨论了当前的挑战和未来的扩展，以使这些动力学模拟更接近现实。