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TD-DFT Molecular Dynamics simulations of ultrafast processes

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Abstract

A combination of Time-Dependent Density Functional Molecular Dynamics and Born-Oppenheimer Molecular Dynamics is applied to study the first stages that follow the singly and doubly electron ionization of small biomolecules. Theoretical conclusions are in good agreement with keV and sub-keV protons collisions, showing the importance of the intramolecular chemical environment.

© 2012 Optical Society of America

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