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Lucia Viglianti, Ni Xie, Herman H. Y. Sung, Alexander A. Voityuk, Nelson L. C. Leung, Yujie Tu, Clara Baldoli, Ian D. Williams, Ryan T. K. Kwok, Jacky W. Y. Lam, Emanuela Licandro, Lluís Blancafort, Ben Zhong Tang
Unusual Through-Space Interactions between Oxygen Atoms Mediate Inverse Morphochromism of an AIE Luminogen
Angew. Chem. Int. Edit. 2019
Jamie Conyard, IsmaelA. Heisler, Yohan Chan, PhilipC. Bulman Page, StephenR. Meech, Lluís Blancafort
A new twist in the photophysics of the GFP chromophore: a volume-conserving molecular torsion couple
Chem. Sci., 2018, 9, 1803-1812
Annapaola Migani and Lluís Blancafort
What Controls Photocatalytic Water Oxidation on Rutile TiO2(110) under Ultra-High-Vacuum Conditions?
J. Am. Chem. Soc., 2017, 139, 11845–11856
Roberto Improta, Fabrizio Santoro, Lluís Blancafort
Quantum Mechanical Studies on the Photophysics and the Photochemistry of Nucleic Acids and Nucleobases
Chem. Rev., 2016, 116, 3540-3593
We focus on relevant applications in biology, chemistry and materials, including:
– Biological chromophores: DNA nucleobases, GFP chromophore, coelenteramides
– Photochemical reactions: diazo-based switches, Wolff rearrangement, excited state hydrogen transfer
– Aggregates: AIEgens, melanin
– Photocatalysis on semiconductors
– Extended conical intersection seams
Melanin is the biopolymer responsible for protection against harmful light action in living beings. In this line we model its photochemical and photophysical properties, starting from the oligomeric components and moving up to small aggregates, nanoparticles, and large melanosomes. Research funded by Mel.Photo.Protect Marie Sklodowska Curie IF of Jun Wang.
In this project we model the photophysics of new Gd-based photosensitizers with the aim of developing a new hybrid technology for treatment of deep lying tumours, combining neutron-activated and photodynamic therapy. Research funded by FRINGE FET-OPEN project.
Aggregation induced emission (AIE) is an important property of luminescent molecules, since it facilitates their use as luminophores in optical applications. We have introduced the Restricted Access to a Conical Intersection model to explain the behavior of AIEgens in solution and are currently developing approaches to model the photophysics of AIEgen aggregates and crystals.
In this line we are pioneering the combination of periodical calculations with a photochemical approach to explain prototypical cases of photocatalytic reactivity (H2O and CH3OH on TiO2). Our approach considers different excitonic configurations and allows to directly assess the probability of charge recombination.
– Ben-Zhong Tang (Hong-Kong University of Science and Technology): AIEgens
– Samuel Leutwyler (University of Bern): Cytosine derivatives
– Stephen R. Meech (East Anglia University) GFP chromophore derivatives
– Bern Kohler (Ohio State University): Melanin components
– Germano Giuliani (Università degli Studi di Siena): Coelenteramides
– Asier Longarte (Euskal Herriko Unibertsitatea): N-heterocycles
Visiting Professor (Università degli Studi di Siena)
Marie Sklodowska Curie FellowSupervisor:
PhD Student, FI (Gencat)Supervisor:
PhD Student, FPI (Mineco)Supervisor:
The IQCC is starting a new series of online talks to address challenges in
This paper on melanin components is the first one coming from the MSCA-IF
The Institute of Computational Chemistry and Catalysis of the University of Girona organizes
The Institute of Computational Chemistry and Catalysis (IQCC) of the University of Girona