Université de Bordeaux CNRS
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Pr. Frédéric Castet

Personal webpage



Institut des Sciences Moléculaires
Theoretical Chemistry & Modeling Group
Bât A12, 3ème étage est, B12
Université de Bordeaux
351, Cours de la Libération
F-33405 Talence, France
(+33) (0)5 4000 38 63
frederic.castet@u-bordeaux.fr

Short bio

I completed a Ph.D. in Theoretical Chemistry in 1999 at the University of Bordeaux, the subject of which was the elaboration of a correlated fragment orbital method to describe charge transfer processes in organic superconductors. I then accomplished a post-doctoral stay at the University of Namur (Belgium), where I worked on the evaluation of second order optical susceptibilities of molecular assemblies and crystals. In 2000, I was recruited as Maître de Conférences (Assistant Professor) in the chemistry department of the University of Bordeaux. I obtained the accreditation to supervise researches in 2009, and was appointed Full Professor in 2014. Since January 2022, I head the Theoretical Chemistry Group of the Institut des Sciences Moléculaires.

Teaching activities

General physical chemistry (Licence 1st year)
Quantum mechanics & electronic structure of atoms (Licence 2nd year)
Electronic structure of molecules (Licence 3rd year)
Quantum chemistry (Master 1st year)

Coordinator of the International PCCP Master Program

Research activities

My research activities consist in the use of theoretical chemistry methods to determine the structural, electronic, and optical properties of organic conjugated compounds with promising characteristics for exploitation in electronics, optoelectronics or photonic devices. My recent works focussed on the simulation of electron transfer mechanisms in organic semiconductors and at their interfaces, as well as on the modeling of the nonlinear optical properties of molecular systems and materials.


PHOtoresponsive Nonlinear Optical Monolayers (PHONOM)

The PHONOM project aims at designing self-assembled monolayers based on photoresponsive NLO switches, targeting primarily systems for applications in optical communication or data storage. The project relies on a multidisciplinary approach encompassing numerical simulations, molecular synthesis, surface engineering, and spectroscopic characterizations.

PHONOM webpage

Research Team


Josianne OWONA
PhD candidate, Codirection D. Casanova, C. Tonnelé, Univ. San Sebastian
Theoretical modelling of mechanoluminescent properties of organic crystals

Angela DELLAI
PhD candidate
Simulation of the nonlinear optical properties of photoresponsive self-assembled monolayers

Verònica POSTILS RIBO
Postdoctoral researcher. Fund. Ramon Arreces fundation
Simulation of the Nonlinear Responses of Dye-Functionalized Lipid Bilayers

Isabella MERRITT
Postdoctoral researcher
Computer-aided design of molecular building blocks for dielectric-based bio-sourced photodetectors

Former Team Members (from 2017)


Carmelo NAIM
PhD 2019-2022, Codirection E. Matito, Univ. San Sebastian. Thesis defended on December 02, 2022.
Determination of nonlinear optical properties with quantum chemistry: from benchmarks to experimental systems

Olatz URANGA
PhD 2017-2022, Codirection D. Casanova, Univ. San Sebastian. Thesis defended on March 25, 2021.
Computational studies on photophysical properties of molecular aggregates

Laurie LESCOS
PhD 2018-2021, Thesis defended on October 25, 2021
Simulation of second-order nonlinear optical properties of organic systems: from the isolated molecule to nanoparticles

Kornelia PIELAK
PhD 2015-2018, Codirection with B. Champagne, Univ. Namur. Thesis defended on July 03, 2018.
Commutation of second-order nonlinear optical responses of indolino-oxazolidines: from molecules in solution to functionalized surfaces

Manoj GALI
PhD 2014-2017, Codirection L. Muccioli, Univ. Bologna. Thesis defended on October 10, 2017.
Theoretical modeling of advanced polymeric materials for organic electronics application

Claire TONNELE
Postdoctoral researcher 2016-2019
Simulation of the nonlinear optical properties of photoresponsive self-assembled monolayers

Kasia BRYMORA
Postdoctoral researcher 2016-2018
Simulation of near-infrared absorbing organic compounds and polymers for applications in photodectors

Recent publications (2022-2024)


V. Postils, Z. Buresova, D. Casanova, B. Champagne, F. Bures, V. Rodriguez, F. Castet
Second-order NonLinear Optical Properties of X-Shaped Pyrazine Derivatives
Phys. Chem. Chem. Phys., 2024, DOI: 10.1039/D3CP04516A.

V. Jelínková, A. Dellai, M. Vachtlová, M. Fecková, J. Podlesnýc, M. Klikara, F. Castet, A. Růžičkad, P. Paříka, O. Pytelaa, F. Bureš
Molecular azo-imidazole photoswitches: Property tuning by substitution
J. Photochem. Photobiol. A: Chemistry, 2024, 449, 115390.

A. Mazel, M. Fornasarig, J. Owona, L. Truflandier, F. Castet, A. Rougier
Insight on the generation of near infra-red (NIR) absorbing species in electrochromic Surface-Anchored Metal-Organic Frameworks
Dalton Trans., 2024, DOI: 10.1039/D3DT03822J

C. Bouquiaux, F. Castet, B. Champagne
Investigating the Influence of the Lipid Structure on the Global Membrane Organization: Effect of the Fatty Acids
ChemistrySelect, 2023, 8, e202304508.

C. Bouquiaux, T. N. Ramos, F. Castet, V. Rodriguez, B. Champagne
Investigation of the First Hyperpolarizability of the di-8-ANEPPS Nonlinear Optical Probe in Solution. An Experimental and Multi-Scale Theoretical Chemistry Study
J. Chem. Phys. 2023, 159, 174307.

A. Dellai, S. Dubuis, C. Courdurié, K. S. Kaka, B. Champagne, L.Vellutini, E. Genin, V. Rodriguez, F. Castet
Second Harmonic Responses of Clickable Azobenzenes in Solution: Comparative Hyper-Rayleigh Scattering and Density Functional Theory Studies
Dyes and Pigments, 2023, 220, 111744.

R. Sun, R. Nomula, N. Daugey, T. Buffeteau, F. Castet, P. Y. Toullec, S. Quideau, P. A. Peixoto
Asymmetric allenylation of alkynes mediated by chiral organoselenated reagents under oxidative conditions
Angew. Chem. Int. Ed. 2023, 62, e202310436.

K. S. Kaka, P. Beaujean, F. Castet, B. Champagne
A quantum chemical investigation of the second hyperpolarizability of p-nitroaniline
J. Chem. Phys. 2023, 159, 114104.

S. Dubuis, A. Dellai, C. Courdurié, J. Owona, A. Kalafatis, L. Vellutini, E. Genin, V. Rodriguez, F Castet
Nonlinear optical responses of photoswitchable Donor-Acceptor Stenhouse Adducts
J. Am. Chem. Soc. 2023, 145, 10861-10871.

C. Naim, R. Vangheluwe, I. Ledoux-Rak, B. Champagne, C. Tonnelé, M. Blanchard-Desce, E. Matito, F. Castet
Electric-field induced second harmonic generation responses of push-pull polyenic dyes: Experimental and theoretical characterizations
Phys. Chem. Chem. Phys. 2023, 25, 13978-13988.

C. Naim, P. Besalù-Sala, R. Zalesny, J. M. Luis, F. Castet, E. Matito
Are accelerated and enhanced wavefunction methods accurate to compute linear and nonlinear optical properties?
J. Chem. Theor. Comput. 2023, 19, 1474-1485.

C. Bouquiaux, F. Castet, B. Champagne
Influence of the Nature of the Lipid Building Blocks on the Second-Order Nonlinear Optical Responses of an Embedded Di-8-ANEPPS Probe
J. Phys. Chem. B 2023, 127, 2, 528-541.

V. Dubois, M. Klausen, F. Castet, J.-B. Verlhac, M. Blanchard-Desce
Enhancing Two-Photon Uncaging Sensitivity in Symmetrical Dimeric Conjugated Coumarin Cages: Role of the Coupling Core
J. Photochem. Photobiol. A: Chemistry 2023, 438, 114544.

F. Castet, C. Tonnelé, L. Muccioli, B. Champagne
Predicting the Second-Order Nonlinear Optical Responses of Organic Materials: the Role of Dynamics
Acc. Chem. Res. 2022, 55, 3716-3726

V. Dubois, M. Klausen, J. Daniel, F. Castet, S. Plaize, J.-B. Verlhac, M. Blanchard Desce
Three-branched coumarin derivatives for two-photon uncagingof Glycine. How does branching influence the efficacy?
Dyes and Pigments, 2022, 207, 110656

C. Tonnelé, M. Catherin, M. Giorgi, G. Canard, D. Casanova, F. Castet, E. Zaborova, F. Fages
Optoelectronic properties of a self-assembling rigidly-linked BF2-curcuminoid bichromophore
Dyes and Pigments, 2022, 207, 110677

P. Beaujean, L. Sanguinet, V. Rodriguez, F. Castet, B. Champagne
Multi-State Second-Order Nonlinear Optical Switches Incorporating from One to Three Benzazolo-Oxazolidine Units: a Quantum Chemistry Investigation
Molecules 2022, 27, 2770.

W. Khelifi, H. Awada, S. Blanc, G. Roche, L. Hirsch, B. Oboho, F. Castet, A. Bousquet, C. Lartigau-Dagron
Diketo-pyrrolo pyrrole-based acceptor-acceptor copolymers with deep HOMO and LUMO levels absorbing in the near infrared
Appl. Sci. 2022, 12, 4494.

M. Rosendale, J. Daniel, F. Castet, P. Pagano, J.-B. Verlhac, M. Blanchard-Desce
Stealth luminescent organic nanoparticles made from quadrupolar dyes for two-photon bioimaging: Effect of end-groups and core
Molecules 2022, 27, 2230

Q. Li, F. Castet, L. Muccioli, M.-A. Dourges, T. Toupance, Y. Nicolas
Direct triple annulations: a way to large triazastarphenes with inter-twined hexagonal packing
Org. Lett., 2022, 24, 344

R. R. Cranston, B. King, C. Dindault, T. M. Grant, N. A. Rice, C. Tonnelé, L. Muccioli, F. Castet, S. Swara, B. H. Lessard
Highlighting the processing versatility of a silicon phthalocyanine derivative in organic thin-film transistors
J. Mat. Chem. C, 2022, 10, 485

A. van der Lee, M. Polentarutti, G. H. Roche, O. J. Dautel, G. Wantz, F. Castet, L. Muccioli
Temperature-Dependent Structural Phase Transition in Rubrene Single Crystals: The Missing Piece from the Charge Mobility Puzzle?
J. Phys. Chem. Lett. 2022, 13, 406

Publication list (≤ 2021)

Citation and Reviewing Indexes


ORCID: 0000-0002-6622-2402
ResearcherID: K-5185-2016
Scopus Author ID: 55928532300
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