1- Quantum mechanical study of charge and energy transfer
processes. The electronic interactions responsible of the transfer
and the effect of vibrations are evaluated. The systems that are
currently considered are the DNA bases , and molecular crystals,
with enphasys on pentacene.
2- Mechanisms of photophysical and
photochemical reactions. We calculate the potential energy surfaces
of the excited states of interest and specifically the minimum
energy paths. The moleculs under study are stilbene-type molecules,
azobenzene and the visual pigments.
3- Theoretical study of
biological chromophores taking into account the effect of the
environment by use of QM-MM methods. With this method structure and
properties the Green Fluorescent Protein and of DNA bases within
their environment are being studied.
4- Quantum mechanical study
with DFT and semiempirical models of structure and electrical and
spectroscopic properties of aza-boro-fullerenes. 5- Dynamics of
molecular electronic wavefunction, will be studied following the
approach of Allen.
