Understanding the Microsolvation of Salts in Molecular Clusters

doi:10.1002/qua.24827

CORC > 北京大学 > 化学与分子工程学院

	Understanding the Microsolvation of Salts in Molecular Clusters
	Liu, Cheng-Wen ; Gao, Yi Qin
刊名	国际量子化学杂志
	2015
关键词	integrated tempering sampling quantum calculation alkali-halide ion pairs salt-water clusters microsolvation mechanisms ANION PHOTOELECTRON-SPECTROSCOPY AB-INITIO CALCULATIONS TEMPERATURE-DEPENDENCE AQUEOUS-SOLUTIONS WATER CLUSTERS SIMULATIONS STABILITY DYNAMICS CHLORIDE
DOI	10.1002/qua.24827
英文摘要	The solvation of salts in water and salt-water interactions are important for understanding a large variety of chemical, biological, and atmospheric processes. In this perspective, we summarize our recent studies on the theoretical modeling of salt-water clusters. In these studies, the integrated tempering sampling method was used for structure search and density functional theory was used to optimize the low-energy configurations. The microsolvation mechanisms of three alkali-halide ion pairs in clusters are discussed. We also discuss the implications of these studies to our understanding of corresponding bulk solutions. (c) 2014 Wiley Periodicals, Inc.; http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000351474700002&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701 ; Chemistry, Physical; Mathematics, Interdisciplinary Applications; Physics, Atomic, Molecular & Chemical; SCI(E); EI; 0; ARTICLE; gaoyq@pku.edu.cn; 9,SI; 541-544; 115
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/150357]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Liu, Cheng-Wen,Gao, Yi Qin. Understanding the Microsolvation of Salts in Molecular Clusters[J]. 国际量子化学杂志,2015.
APA	Liu, Cheng-Wen,&Gao, Yi Qin.(2015).Understanding the Microsolvation of Salts in Molecular Clusters.国际量子化学杂志.
MLA	Liu, Cheng-Wen,et al."Understanding the Microsolvation of Salts in Molecular Clusters".国际量子化学杂志 (2015).