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Solvation dynamics in liquid water: III: energy fluxes and structural changes

Autor
Rey, R.; Hynes, J.
Tipus d'activitat
Article en revista
Revista
Journal of physical chemistry B
Data de publicació
2017-02-16
Volum
121
Número
6
Pàgina inicial
1377
Pàgina final
1385
DOI
https://doi.org/10.1021/acs.jpcb.6b11805 Obrir en finestra nova
Repositori
http://hdl.handle.net/2117/103729 Obrir en finestra nova
URL
http://pubs.acs.org/doi/abs/10.1021/acs.jpcb.6b11805 Obrir en finestra nova
Resum
In previous installments it has been shown how a detailed analysis of energy fluxes induced by electronic excitation of a solute can provide a quantitative understanding of the dominant molecular energy flow channels characterizing solvation—and in particular, hydration— relaxation dynamics. Here this work and power approach is complemented with a detailed characterization of the changes induced by such energy fluxes. We first examine the water solvent’s spatial and orientational distribut...
Citació
Rey, R., Hynes, J. Solvation dynamics in liquid water: III: energy fluxes and structural changes. "Journal of physical chemistry B", 16 Febrer 2017, vol. 121, núm. 6, p. 1377-1385.
Grup de recerca
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

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