Lluís Blancafort

Excited States and Non-Adiabatic Processes

Contact info:
Dr. Lluís Blancafort
lluis.blancafort@udg.edu
Tel. (+34) 972 41 88 06
 
 
 
 
 
 

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Selected publications

Rachel Crespo-Otero, Quansong Li, Lluís Blancafort
Exploring Potential Energy Surfaces for Aggregation-Induced Emission—From Solution to Crystal
Chem. Asian J., 2019, 14, 700-714
DOI: 10.1002/asia.201801649

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
DOI: 10.1002/anie.201908573

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
DOI: 10.1039/c7sc04091a

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
DOI: 10.1021/jacs.7b05121

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
DOI: 10.1021/acs.chemrev.5b00444

+ 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 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.

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.

Photochemistry and photophysics

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

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Melanin

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.

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GADOLINIUM-BASED PHOTOSENSITIZERS FOR PHOTODYNAMIC THERAPY

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

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.

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PHOTOCHEMICAL APPROACH TO PHOTOCATALYSIS ON SURFACES

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.

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EXPERIMENTAL COLLABORATIONS

– 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

People

Principal Investigator

Lluís Blancafort

Prof. Agregat


Staff and Postdocs

Germano Giuliani

Visiting Professor (Università degli Studi di Siena)

Jun Wang

Marie Sklodowska Curie Fellow

Supervisor:
- Ll. Blancafort


PhD and MACMoM students

Jianyu Zhao

MACMOM Student

Supervisor:
- Ll. Blancafort


Funding

EU Projects.

Project: FRINGE: Fluorescence and Reactive oxygen Intermediates by Neutron Generated electronic Excitation as a foundation for radically new cancer therapies
Researcher: Dr. Lluís Blancafort
Reference: H2020-FETOPEN-2018-2020 (EU Code: 828922)
Funding: 336.250€ (total: 3.979.485€)
Period: 01/05/2019 – 31/10/2023

AGAUR. Suport a grups de recerca

Title: Química teòrica i Modelatge i Enginyeria molecular (QTEMEM)
Researcher: Dr. Lluís Blancafort
Reference: 2017 SGR 1434
Period: 01/01/2017 – 31/12/2020

Marie Sklodowska Curie Individual Fellowships (IF)

Project: Mel.Photo.Protect. Unraveling the Photoprotecting Mechanism of Melanin – From a Library of Fragments to Simulation of Spectra and Function
Researcher: Dr. Jun Wang (L. Blancafort)
Reference: H2020-MSCA-IF-2018-844230
Funding: 158.122 €
Period: 01/09/2019 – 31/08/2020

RES Projects.

Project ID: QSB-2019-3-0006
Title: Unraveling melanin photoprotection – optical absorption spectra of a library of melanin components
Assigned Hours: 300.000
IP’s: Lluís Blancafort
Project ID: QSB-2020-1
Title: Unraveling melanin photoprotection – optical absorption spectra of a library of melanin components
Assigned Hours: 300.000
IP’s: Lluís Blancafort
Period: 01/03/2020 – 30/06/2020

News

IQCC reaches milestone of h=100

The IQCC was created in 1993 (as IQC, focusing only on computational chemistry),

Unusual through-space interactions between O-atoms mediate inverse morphochromism

Close O-O contacts make me redder. The tetrafurylethene AIE luminogen has a strong

Jun Wang, new Marie Curie fellow at IQCC

Dr. Jun Wang has recently become a new member of the Institute of

IQCC Science Slam, May 13, 09.30h

Since 2015 the IQCC is organizing a Science Slam (first,  second, third edition). Next