Simulation of Impulsive Vibrational Spectroscopy

In the present work we applied a fully atomistic electron–nuclear real-time propagation protocol to compute the impulsive vibrational spectroscopy of the five DNA/RNA nucleobases in order to study the very first steps (subpicosecond) of their energy distribution after UV excitation. We observed that...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2019-03, Vol.123 (10), p.2065-2072
Hauptverfasser:	Hernández, Federico J, Bonafé, Franco P, Aradi, Bálint, Frauenheim, Thomas, Sánchez, Cristián G
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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