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A quantum molecular dynamics study of aqueous solvation dynamics

โœ Scribed by Videla, Pablo E.; Rossky, Peter J.; Laria, D.


Book ID
121332453
Publisher
American Institute of Physics
Year
2013
Tongue
English
Weight
841 KB
Volume
139
Category
Article
ISSN
0021-9606

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In this work, we present a way to exploit the data from molecular dynamics (MD) simulations in order to obtain the solvation response in polar solvents. We show how simulations of SPC/E water can be used in combination with a continuum model for solvation dynamics which allows a molecular, quantum m