论文标题
定量分子模拟
Quantitative Molecular Simulations
论文作者
论文摘要
全原子模拟可以为气相，缩合期和表面过程的动力学提供分子水平的见解。一个重要的要求是对基本分子间相互作用的足够现实且详细的描述。目前的观点概述了同事和我们自己在气体和溶液相过程以及表面动力学方面的定量原子模拟现状。特别注意与实验直接比较。展望讨论了当前的挑战和未来的扩展，以使此类动态模拟更接近现实。
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.
