Understanding the microsolvation of salts in molecular clusters. Liu, C., W. & Gao, Y., Q. International Journal of Quantum Chemistry, 115(9):541-544, 2015.
Understanding the microsolvation of salts in molecular clusters [pdf]Paper  abstract   bibtex   
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. © 2014 Wiley Periodicals, Inc.

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