Please use this identifier to cite or link to this item: https://doi.org/10.1063/1.1311965
Title: Ab initio molecular dynamics simulation of LiBr association in water
Authors: Izvekov, S.
Philpott, M.R. 
Issue Date: Dec-2000
Citation: Izvekov, S., Philpott, M.R. (2000-12). Ab initio molecular dynamics simulation of LiBr association in water. Journal of Chemical Physics 113 (23) : 10676-10684. ScholarBank@NUS Repository. https://doi.org/10.1063/1.1311965
Abstract: A scheme which unifies the density functional description of an ionic solute and the classical description of a solvent is developed. The density functional part of the scheme consists of Car-Parrinello formalisms. The saving in the computer time is achieved by performing the ab initio molecular dynamics of the solute electronic structure. The methodology permits simulation of an ionic solution for longer time scales. The association of the Li+-Br- ion-pair system in water was studied.
Source Title: Journal of Chemical Physics
URI: http://scholarbank.nus.edu.sg/handle/10635/106958
ISSN: 00219606
DOI: 10.1063/1.1311965
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