Lluís Blancafort

Excited States and Non-Adiabatic Processes

Contact info:
Prof. Ll. Blancafort
lluis.blancafort@udg.edu
Tel. (+34) 972 41 88 06
Website

400x295


Selected publications


Ruiz-Barragan, S.; Morokuma, K.; Blancafort, L.
Conical intersection optimization using composed stepsinside the ONIOM(QM:MM) scheme: CASSCF:UFF implementation with microiterations
J. Chem. Theory Comput. 2015, 11, 1585-1594.
DOI: 10.1021/acs.jctc.5b00004

Blancafort, L.
Photochemistry and Photophysics at Extended Seams of Conical Intersection
ChemPhysChem 2014, 15, 3166-3181
DOI: 10.1002/cphc.201402359

Li, Q.; Blancafort, L.
A conical intersection model to explain aggregation induced emission in diphenyl dibenzofulvene
Chem. Commun. 2013, 49, 5966-5968
DOI: 10.1039/c3cc41730a

Horke, D. A.; Li, Q.; Blancafort, L.; Verlet, J. R. R.
Ultrafast above-threshold dynamics of the radical anion of a prototypical quinone electron-acceptor
Nat. Chem. 2013, 5, 711-717
DOI: 10.1038/NCHEM.1705

Li, Q.; Migani, A.; Blancafort, L.
Wave packet dynamics at an extended seam of conical intersection: Mechanism of the light-induced Wolff rearrangement
J. Phys. Chem. Lett. 2012, 3, 1056-1061
DOI: 10.1021/jz300235z

+ Publications

Dr. 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 ?-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.

Research overview

Our interest is the theoretical modeling and simulation of excited states and non-adiabatic processes, including photochemistry, photophysics, and electron and excitation energy transfer. These processes are important in biochemistry, molecular materials and organic synthesis. Our expertise spans a broad range of theoretical methods including high-level ab initio electronic structure, hybrid methods and dynamics.

Molecular photochemistry and photophysicss

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

Blancafort_RL_1

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.

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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.

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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.

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People

Principal Investigator

LluisB
Lluís Blancafort

Prof. Agregat


Staff and Posdocs

AlexanderV
Alexander Voityuk

ICREA Sènior


PhD and MACMoM students

Avatar-dona
Sílvia Escayola

MACMoM student

Supervisor:
- Ll. Blancafort


Funding

MINECO Projects. Proyectos I+D.

Project: Computación del estado excitado: De espectros moleculares a sistemas multicromofóricos (MSPEC-MCHROM)
Researcher: Dr Lluís Blancafort
Reference: CTQ2015-69363-P
Funding: 58.080 €
Periode: 2016 – 2018

AGAUR Projects

Project: Química teòrica i Modelatge i Enginyeria molecular (QTEMEM)
Researcher: Dr. Lluís Blancafort
Reference: 2014 SGR 1202
Funding: 48.000 €
Periode: 2014 – 2016

News

ScienceSlam2015_Carbo
First Science Slam IQCC within Science Week

The Institute of Computational Chemistry and Catalysis of the University of Girona organizes the 1st Science

160428_Blancafort_ChemRev
Chem. Rev. on photochemistry of nucleic acids

How do the DNA components survive excitation by UV light? This question is

161127_natureindex
Congratulations to all (previous) members of IQCC

At the beginning of August, the Nature Publishing Group sent out a mail

161127_jacs_blancafort
Excitonic photocatalytic oxidation of methanol

CH3OH on a single-crystal rutile TiO2(110) surface is a widely studied model system