Theoretical and computational studies of non-equilibrium and non- statistical dynamics in the gas phase, in the condensed phase and at interfaces
Theoretical and computational studies of non-equilibrium and non- statistical dynamics in the gas phase, in the condensed phase and at interfaces
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DOI：
10.1098/rsta.2017.0035
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发表时间：
2017-04-28
期刊：
影响因子：
5
通讯作者：
Hase, William L.
中科院分区：
文献类型：
--
作者：
Spezia, Riccardo;Martinez-Nunez, Emilio;Hase, William L.
在这篇导言中，我们展示了与这一主题问题中收集的论文相关的非统计和非平衡现象的基本问题。在过去的几年里，计算能力和理论发展的重大进步使得研究更大的系统成为可能，增加了模拟的时间长度并提高了势能面的质量。特别是，使用量子化学来计算能量和力的可能性“在飞行中”铺平了直接研究化学反应的道路。这提供了一个有价值的工具，探索分子机制，在给定的温度和能量，看看这些反应轨迹是否遵循统计规律和/或最小能量途径。这个主题问题收集了问题的不同方面，并概述了最近的工作和发展在不同的背景下，从气相到凝聚相激发态。本文是“气相、凝聚相和界面的非平衡和非统计动力学的理论和计算研究”主题的一部分。
In this Introduction, we show the basic problems of non-statistical and non-equilibrium phenomena related to the papers collected in this themed issue. Over the past few years, significant advances in both computing power and development of theories have allowed the study of larger systems, increasing the time length of simulations and improving the quality of potential energy surfaces. In particular, the possibility of using quantum chemistry to calculate energies and forces ` on the fly' has paved the way to directly study chemical reactions. This has provided a valuable tool to explore molecular mechanisms at given temperatures and energies and to see whether these reactive trajectories follow statistical laws and/or minimum energy pathways. This themed issue collects different aspects of the problem and gives an overview of recent works and developments in different contexts, from the gas phase to the condensed phase to excited states. This article is part of the themed issue ` Theoretical and computational studies of nonequilibrium and non- statistical dynamics in the gas phase, in the condensed phase and at interfaces'.