Guàrdia, Elvira and Calvo, Ausias March and Masia, Marco (2012) How polarization damping affects ion solvation dynamics. Theoretical Chemistry Account, Vol. 131 . eISSN 1432-2234. Article.
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In a recent paper (Sala et al. in J Chem Phys 133:234101, 2010), static properties of chloride in water have been addressed using a polarizable force field and by adding screening functions to damp short-range electrostatic interactions. In this contribution, we further explore the impact of damping polarizable interactions on system dynamics. To this end, results from Car–Parrinello molecular dynamics simulations have been used as benchmark for assessing the impact of damping schemes on the ion solvation dynamics of chloride in water. The results are of general validity, and the methodology could be easily implemented in all methods used to include polarization.
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