Imaging of femtosecond bond breaking and charge dynamics in ultracharged peptides

Abstract

We study bond breaking and charge dynamics of ionized peptides in both real and reciprocal space.

Heavy element incorporation in nitroimidazole radiosensitizers: molecular-level insights into fragmentation dynamics

“…In addition to the NEXAFS calculations, we have performed Born-Oppenheimer molecular dynamics simulations using the Siesta code 39 to understand the fragmentation process after photoionization. We have previously employed this methodology in various contexts, including theoretical investigations, 40,41 as well as in studies where we compared our simulation results with experimental data. [42][43][44] From the comparison between simulations and the experiment, we could conclude that the relaxation time scales are short enough for the fragmentation to be dominated by the electronic structure of the ground-state geometry.…”