Lluís Blancafort

Excited States and Non-Adiabatic Processes

Contact info:
Dr. Lluís Blancafort
Tel. (+34) 696 89 81 52


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



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


Principal Investigator

Lluís Blancafort

Prof. Agregat

Staff and Postdocs

Germano Giuliani

Visiting Professor (Università degli Studi di Siena)

Ouissam El Bakouri

Postdoc (BP)

- Ll. Blancafort

PhD and MACMoM students

Abhishek Nair

PhD Student (FI)

- Ll. Blancafort

Anju Manickoth

PhD Student (FI)

- Ll. Blancafort

Daniel Bosch

PhD student

- Ll. Blancafort

Denis Diatlov

PhD Student (FPI)

- Ll. Blancafort

Judit Gálvez

PhD Student

- Ll. Blancafort


MCIU Proyectos I+D

Project: Simulating Phase Effects on Excited States
Researcher: Dr. Lluís Blancafort
Reference: PID2019-104654GB-I00
Funding: 90.750 €
Period: 01/06/2020 – 31/05/2023

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

Beatriu de Pinós

Title: Beatriu de Pinós
Researcher: Dr. Ouissam El-Bakouri (Ll. Blancafort)
Reference: 2020 BP 00155
Funding: 144.300 €
Period: 1/12/2021 – 30/11/2024

Other projects

Company: Gaussian Inc.
Researcher: Pedro Salvador and Lluís Blancafort
Funding: Full site-license
Period: –


Quansong LiBeijing Institute of Technology (China), collaboration with Lluís Blancafort.
Ben-Zhong TangHong-Kong University of Science and Technology (China), collaboration with Lluís Blancafort.
Theodossis A. TheodossiouOslo University Hospital (Norway), collaboration with Lluís Blancafort.
Synthetica AS, NorwaySynthetica AS (Norway), collaboration with Lluís Blancafort.
Miguel Angel MirandaUniversitat Politècnica de València (Spain), collaboration with Lluís Blancafort.
Sam LeutwylerUniversity of Bern (Switzerland), collaboration with Lluís Blancafort.
Stephen R. MeechUniversity of East Anglia (United Kingdom), collaboration with Lluís Blancafort.
Bern KohlerOhio State University (United States), collaboration with Lluís Blancafort.

New Full Professors: Prof. Lluís Blancafort, Prof. Miquel Costas and Prof. Xavi Ribas

Last month, three PIs of the Institut de Químicia Computacional i Catàlisi (IQCC)

How science can do better for neurodivergent people. Career Feature in Nature

Nature has recently published an article (by Rachael Pells) about neurodivergence featuring neurodivergent

Cover Chemical Science on: Melanin meets machine learning

Recently, Daniel Bosch, Jun Wang and Lluís Blancafort reported in Chemical Science on

Deep neural networks can model thermodynamic and optical properties of eumelanin DHI dimers

Eumelanin is the biopolymer responsible for photoprotection in living beings and holds great