Marques J M C, Pereira F B, Llanio-Trujillo J L, Abreu P E, Albertí M, Aguilar A, Pirani F, Bartolomei M
CQC, Department of Chemistry, University of Coimbra, 3004-535 Coimbra, Portugal
Instituto Superior de Engenharia de Coimbra, Quinta da Nora, 3030-199 Coimbra, Portugal.
Philos Trans A Math Phys Eng Sci. 2017 Apr 28;375(2092). doi: 10.1098/rsta.2016.0198.
Although there is a long history behind the idea of chemical structure, this is a key concept that continues to challenge chemists. Chemical structure is fundamental to understanding most of the properties of matter and its knowledge for complex systems requires the use of state-of-the-art techniques, either experimental or theoretical. From the theoretical view point, one needs to establish the interaction potential among the atoms or molecules of the system, which contains all the information regarding the energy landscape, and employ optimization algorithms to discover the relevant stationary points. In particular, global optimization methods are of major importance to search for the low-energy structures of molecular aggregates. We review the application of global optimization techniques to several molecular clusters; some new results are also reported. Emphasis is given to evolutionary algorithms and their application in the study of the microsolvation of alkali-metal and Ca ions with various types of solvents.This article is part of the themed issue 'Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces'.
尽管化学结构的概念有着悠久的历史，但它仍是一个不断挑战化学家的关键概念。化学结构是理解物质大多数性质的基础，对于复杂系统而言，要掌握其化学结构需要运用先进的实验或理论技术。从理论角度来看，需要建立系统中原子或分子间的相互作用势，该相互作用势包含了有关能量态势的所有信息，然后采用优化算法来找出相关的驻点。特别是，全局优化方法对于寻找分子聚集体的低能量结构至关重要。我们综述了全局优化技术在几个分子簇上的应用；还报告了一些新结果。重点介绍了进化算法及其在碱金属和钙离子与各种类型溶剂的微溶剂化研究中的应用。本文是主题为“气相、凝聚相及界面中非平衡和非统计动力学的理论与计算研究”特刊的一部分。
