Concertedness and solvent effects in multiple proton transfer reactions: The formic acid dimer in solution

The issue of multiple proton transfer (PT) reactions in solution is addressed by performing molecular dynamics simulations for a formic acid dimer embedded in a water cluster. The reactant species is treated quantum mechanically, within a density functional approach, while the solvent is represented...

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Veröffentlicht in:	The Journal of chemical physics 2000-06, Vol.112 (21), p.9498-9508
Hauptverfasser:	Kohanoff, J., Koval, S., Estrin, D. A., Laria, D., Abashkin, Y.
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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