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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.
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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
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.
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.
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.
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 -
Principal Investigator
LLuís Blancafort
Full Professor
Staff and Postdocs
Germano Giuliani
Visiting Professor
Supervisor
- Ll. Blancafort
PhD and MACMoM students
Gopi Krisnan Ravindran
PhD Student (FPI)
Supervisor
- Ll. Blancafort
Visvesvarar Pitchai
PhD Student (IF-UdG)
Abhishek Nair
PhD Student (FI)
Supervisor
- Ll. Blancafort
Anju Manickoth
PhD Student (FI)
Supervisor
- Ll. Blancafort
Judit Gálvez
PhD Student
Supervisor
- Ll. Blancafort
Denis Diatlov
PhD Student (FPI)
Supervisor
- Ll. Blancafort
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Collaboration agreement
Project: Gaussian Inc.
Researcher: Pedro Salvador and Lluís Blancafort
Reference:
Funding: Full site-license
Period: –MICIU Proyectos I+D
Project: Emergence of optical and redox properties in biochemical systems
Researcher: Dr. Lluís Blancafort
Reference: PID2022-138062NB-I00
Funding: 131.250 €
Period: 01/09/2023 – 31/08/2027Project: Simulating Phase Effects on Excited States
Researcher: Dr. Lluís Blancafort
Reference: PID2022-138062NB-I00
Funding: 131.250 €
Period: 01/09/2023 – 31/08/2026Project: Oxygen evolution reaction on bismuth vanadate from an exciton perspective
Researcher: Luís Blancafort
Reference: CSUC-2021-3
Funding: 226000
Period: –Project: Optical spectra of DNA oligomers and polymers simulated with real time-dependent density functional theory
Researcher: Lluís Blancafort
Reference: QCM-2017-1
Funding: 200
Period: –Project: Unraveling melanin structure and photoprotection – optical and IR spectra of a library of melanin components
Researcher: Lluís Blancafort
Reference: CSUC-2020-2
Funding: 800000
Period: 01/07/2021 – 30/10/2022Project: Water splitting reactivity of phosphorous doped graphene
Researcher: Lluís Blancafort
Reference: QCM-2017-3-0038
Funding: 200
Period: 01/03/2012 – 30/06/2012Project: Optical spectra of DNA oligomers and polymers simulated with real time-dependent density functional theory
Researcher: Lluís Blancafort
Reference: QCM-2017-2-0022
Funding: 275
Period: 01/03/2012 – 30/06/2012Project: Application of the explicit exciton approach to the study of the photocatalytic oxidation of water on TiO2
Researcher: Lluís Blancafort
Reference: QCM-2017-2-0020
Funding: 200
Period: 01/03/2012 – 30/06/2012Project: Unraveling melanin photoprotection – optical absorption spectra of a library of melanin components
Researcher: Lluis Blancafort
Reference: QSB-2019-3-0006
Funding: 300000
Period: 01/07/2020 – 31/10/2020Project: Modelling morphochromism in tetrafurylethylene
Researcher: Lluís Blancafort
Reference: QSB-2019-1
Funding: 600
Period: 01/07/2020 – 31/10/2020Project: Rationalizing the shape of photocatalytically active gold nanoplatelets on graphene
Researcher: Lluís Blancafort
Reference: QCM-2018-2-0034
Funding: 500
Period: 01/03/2021 – 30/06/2021Project: Water splitting reactivity of phosphorous doped graphene
Researcher: Lluís Blancafort
Reference: QCM-2018-1-0037
Funding: 240
Period: 01/03/2012 – 30/06/2012Project: Unraveling melanin photoprotection – optical absorption spectra of a library of melanin components
Researcher: Lluís Blancafort
Reference: QSB-2020-1
Funding: 300000
Period: 01/03/2020 – 30/06/2020Project: Oxygen evolution reaction on bismuth vanadate from an exciton perspective
Researcher: Lluís Blancafort
Reference: CSUC-2022-1
Funding: 100000
Period: 01/03/2022 – 30/06/2022Project: Beatriu de Pinós
Researcher: Dr. Ouissam El-Bakouri (Ll. Blancafort)
Reference: 2020 BP 00155
Funding: 144.300 €
Period: 01/12/2021 – 30/11/2024Project: Química teórica i Modelatge i Enginyeria molecular (QTEMEM)
Researcher: Lluís Blancafort
Reference: 2017 SGR 1434
Funding:
Period: 01/01/2017 – 30/09/2021Project: Química teórica i modelatge i enginyeria molecular (QTMEM)
Researcher: Dr. Lluís Blancafort
Reference: 2009 SGR 000528
Funding: 49.920 €
Period: 29/07/2009 – 30/04/2014Project: Química teórica i modelatge i enginyeria molecular (QTMEM)
Researcher: Dr. Lluís Blancafort
Reference: 2014SGR1202
Funding: 48.000 €
Period: 01/01/2014 – 30/04/2017Project: Modelización químico cuántica de fotoquímica y transferencia electrónica:sistemas grandes, efectos colectivos y control óptico
Researcher: Dr. Lluís Blancafort
Reference: CTQ2011-26573
Funding: 52.000 €
Period: 01/01/2012 – 31/12/2014Project: Computación del estado excitado: De espectros moleculares a sistemas multicromofóricos (MSPEC-MCHROM)
Researcher: Dr Lluís Blancafort
Reference: CTQ2015-69363-P
Funding: 58.080 €
Period: 01/01/2016 – 30/06/2019Project: Simulating Phase Effects on Excited States
Researcher: Dr. Lluís Blancafort
Reference: PID2019-104654GB-I00
Funding: 90.750 €
Period: 01/06/2020 – 31/05/2023Project: Participant (XLIC)
Researcher: Dr. Lluís Blancafort
Reference: CM 1204
Funding: — €
Period: 19/11/2025 – 19/11/2025Project: 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: 01/11/2019 – 31/10/2024Project: Mel.Photo.Protect
Researcher: Dr. Jun Wang (L. Blancafort)
Reference: H2020-MSCA-IF-2018-844230
Funding: 158.122 €
Period: 01/09/2019 – 31/08/2021Collaboration with LLuís Blancafort
- Bern Kohler – Ohio State University (United States)
- Sam Leutwyler – University of Bern (Switzerland)
- Quansong Li – Beijing Institute of Technology (China)
- Stephen R. Meech – University of East Anglia (United Kingdom)
- Miguel Angel Miranda – Universitat Politècnica de València (Spain)
- Synthetica AS Norway – Synthetica AS, Norway (Norway)
- Ben-Zhong Tang – Hong-Kong University of Science and Technology (China)
- Theodossis A. Theodossiou – Oslo University Hospital (Norway)
IQCC Science Slam 2026, September 29th 12:30h
Since 2015 the IQCC is organizing a Science Slam. On Tuesday September 29th the IQCC organizes the XI edition IQCC Science...IQCC Forum: 60 years old celebration of Prof. Lluís Blancafort
Last 9th July took place the Summer edition of the IQCC Forum, a quarterly meeting-place where high-quality science will IQCC Forum:...PhD defense Anju Manickoth
On 28th of July will be the defense of the doctoral thesis of Anju Manickoth, titled “Growth of Eumelanin PhD defense...IQCC Forum: Spring edition 2026
Last 7th May took place the Spring edition of the IQCC Forum, a quarterly meeting-place where high-quality science will be IQCC Forum:...
Blancafort, Lluís
Excited States and Non-Adiabatic Processes
Contact info:
Dr. Lluís Blancafort lluis.blancafort@udg.edu Tel. (+34) 696 89 81 52