Ab initio molecular dynamics relaxation and intersystem crossing mechanisms of 5-azacytosine.


The gas phase relaxation dynamics of photoexcited 5-azacytosine has been investigated by means of SHARC (surface-hopping including arbitrary couplings) molecular dynamics, based on accurate multireference electronic structure computations. Both singlet and triplet states were included in the simulations in order to investigate the different internal… (More)
DOI: 10.1039/c6cp07919a


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