Computational Photodynamics and Photobiology

Goals and Approaches

Collaboration partner: Mario Barbatti (Université Aix-Marseille, Marseille, France)


The photodynamics of DNA

Isolated bases
PNAS 107, 21453 (2010)

The influence of interstrand hydrogen bonding on the photodynamics of cytosine and guanine
JACS 134, 13662 (2012)

Excimers in stacked nucleobases
Photochem. Photobiol. Sci, 12, 1440 (2013)


How water makes 2-aminopurine fluorescent
PhysChemChemPhys 17 (2015) 15452—15459

When a water molecule interacts with the amino group, the pathway from the S1 minimum to the conical intersection requires a nonadiabatic change, thus increasing the energy barrier for internal conversion.

S1–S0 electron density difference for the S1 minimum of 2AP–1W and 2AP–1WT and at the C6 intersection of 2AP.