Lluís Blancafort

Dr. Lluís Blancafort received his degree in chemical engineering at the Institut Químic de Sarrià (Barcelona) in 1991. He carried out his Ph. D. thesis on the reactivity of alfa-peroxy lactones at the University of Würzburg, under the supervision of Prof. Waldemar Adam, and received his Ph. D. in 1996. Between 1997 and 2002 he carried out a post-doctoral stay with Prof. Michael A. Robb at King’s College London, working on the computation of excited-state mechanisms. In 2002 he joined the University of Girona as a Ramón y Cajal fellow and became associate professor in 2007. Between 2007 and 2015 he directed the Institut de Química Computacional i Catàlisi. His main research interest is the theory and computation of excited states and non-adiabatic processes, including excited-state potential energy surfaces and dynamics, with a special interest in conical intersections.

Molecular photochemistry and photophysics

We focus on relevant applications in biology and chemistry, including:
– The DNA nucleobases and other biological chromophores
– Photochemical reactions: Wolff rearrangement, excited state hydrogen transfer, diazo-based switches
– Extended conical intersection seams

Electron and excitation energy transfer

Electron transfer (ET) and excitation energy transfer (EET) are very important in biochemistry and material science. We center on the development of theoretical and computational tools to explore ET and EET in biomolecules and organic materials and the use of elaborated techniques to understand the underlying mechanisms that control charge and exciton migration in the molecular systems. The effects of structural fluctuations on the ET and EET properties of DNA are of special interest.

Excited state dynamics and optical control

Dynamics simulations are very important to understand excited state processes, which usually occur far away from the equilibrium, with high excess of available energy. Quantum effects are also important at conical intersections where two states of the same multiplicity are degenerate and population is transferred from one state to the other. In this context, we carry out the simulation of excited state processes with dynamics, focusing on the role of conical intersection seams. We also aim at the optical control of the photochemical and photophysical processes, for instance with the non-resonant dynamic Stark effect, where the potential energy surface is shaped with strong external electric fields.

Excited states of complex systems

For many important excited state processes, such as those that occur in biological systems or molecular materials, the environment plays a key role, and it is mandatory to include it in the modelling. Some of our recent work on complex systems:

– Photophysics of the DNA nucleobases in solution
– Molecular photophysics in crystals: aggregation induced emission
– Conical intersection optimizations in complex systems, polarizable QM/MM.