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LLUÍS BLANCAFORT GROUP EXCITED STATES AND NON-ADIABATIC PROCESSES |
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LLUÍS BLANCAFORT GROUP EXCITED STATES AND NON-ADIABATIC PROCESSES |
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RECENT PAPERS |
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"Disaggregation-induced fluorescence enhancement
of NIAD-4 for the optical imaging of amyloid-beta fibrils" Peccati, F.;
Hernando, J.; Blancafort, L.; Solans, X.; Sodupe, M. Phys. Chem. Chem. Phys. 2015,
17, 19718-19725. |
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"Polarizable QM/MM multiconfiguration self-consistent field approach with state-specific corrections: Environment effects on cytosine absorption spectrum. J. Chem. Theory Comput. 2015, 11, 1674-1682. |
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"Conical intersection optimization using composed
stepsinside the ONIOM(QM:MM) scheme: CASSCF:UFF implementation with
microiterations" Ruiz-Barragan, S.; Morokuma, K.; Blancafort, L. J.
Chem. Theory Comput. 2015, 11, 1585-1594. |
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"Photochemistry and Photophysics at Extended
Seams of Conical Intersection" Blancafort, L. ChemPhysChem 2014, 15,
3166-3181. |
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Our job is the theoretical modeling of photochemistry,
photophysics and electron transfer. Such processes
are important in biology, organic synthesis, development of materials,
technological applications, and other areas. They are non-adiabatic processes
that involve several electronic states, and a breakdown of the
Born-Oppenheimer approximation occurs. For a theoretician, their treatment is
challenging because they require different approaches than the ones used to
model ground state reactivity. In our case, we have used methods of quantum chemistry
(high-level potential energy surfaces) and molecular dynamics, both quantum
and classical. |
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Our main research
lines: |
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Analysis of seams of intersection |
Photophysics and
photochemistry of the DNA bases |
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Organic photochemistry |
Quantum dynamics of polyatomic molecules |
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Non-adiabatic electron
transfer |
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