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)
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.
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.
Selom GOTO PhD candidate Predicting linear and nonlinear optical properties of organic chromophores through structural and electronic descriptors
Matt HUGGET PhD candidate Computational design of photosensitive multistate nonlinear optical 2D materials with wavelength-selective control
Isabella MERRITT Postdoctoral researcher Computer-aided design of molecular building blocks for dielectric-based bio-sourced photodetectors
Former Team Members
Josianne OWONA PhD 2022-2025, Codirection C. Tonnelé, Univ. San Sebastian. Thesis defended on December 11, 2025 Modelling Photoluminescence in Organic Systems – Exploring the impact of aggregation and mechanical effects on the molecular, electronic and optical properties
Angela DELLAI PhD 2022-2025. Thesis defended on December 12, 2024. Simulation of the nonlinear optical properties of photoresponsive self-assembled monolayers
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
Claire TONNELE Postdoctoral researcher 2016-2019 Simulation of the nonlinear optical properties of photoresponsive self-assembled monolayers
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
Cucuiet, T.A., Merritt, I.C.D., Pozzo, J.L., Castet, F., Bassani, D.M. (). Mechanistic insights into the thermal ground-state recovery of salicylidene aniline photoswitches. In Dyes and Pigments (Vol. 247, p. 113472). https://doi.org/10.1016/j.dyepig.2025.113472
Courdurié, C., Postils, V., Dubuis, S., Dellai, A., Ducos, C., Vellutini, L., Rodriguez, V., Genin, E., Castet, F. (). Orthogonal Photoswitching and Second-Harmonic Generation in Azobenzene-DASA Dyads: Progress toward Fully Wavelength-Controlled Multistate Nonlinear Optical Switching. In Journal of Physical Chemistry C (Vol. 130, Issue 7, p. 2800-2813). https://doi.org/10.1021/acs.jpcc.5c07901
Dellai, A., Courdurié, C., Dubuis, S., Kaka, K.S., Champagne, B., Vellutini, L., Genin, E., Rodriguez, V., Castet, F. (). Second harmonic responses of clickable azobenzenes in solution: Comparative Hyper-Rayleigh scattering and density functional theory studies. In Dyes and Pigments (Vol. 220, p. 111744). https://doi.org/10.1016/j.dyepig.2023.111744
Sun, R., Viaud, E., Nomula, R., Naubron, J.V., Daugey, N., Buffeteau, T., Castet, F., Toullec, P.Y., Quideau, S., Peixoto, P.A. (). Asymmetric Allenylation of Alkynes mediated by Chiral Organoselenated Reagents under Oxidative Conditions. In Angewandte Chemie International Edition (Vol. 62, Issue 42, p. e202310436). https://doi.org/10.1002/anie.202310436
Dubuis, S., Dellai, A., Courdurié, C., Owona, J., Kalafatis, A., Vellutini, L., Genin, E., Rodriguez, V., Castet, F. (). Nonlinear Optical Responses of Photoswitchable Donor-Acceptor Stenhouse Adducts. In Journal of the American Chemical Society (Vol. 145, Issue 19, p. 10861-10871). https://doi.org/10.1021/jacs.3c02778
Li, Q., Moussallem, C., Castet, F., Muccioli, L., Dourges, M.A., Toupance, T., Nicolas, Y. (). Direct Triple Annulations: A Way to Design Large Triazastarphenes with Intertwined Hexagonal Packing. In Organic Letters (Vol. 24, Issue 1, p. 344-348). https://doi.org/10.1021/acs.orglett.1c04001
Peixoto, P.A., El Assal, M., Chataigner, I., Castet, F., Cornu, A., Coffinier, R., Bosset, C., Deffieux, D., Pouységu, L., Quideau, S. (). Bispericyclic Diels–Alder Dimerization of ortho-Quinols in Natural Product (Bio)Synthesis: Bioinspired Chemical 6-Step Synthesis of (+)-Maytenone. In Angewandte Chemie International Edition (Vol. 60, Issue 27, p. 14967-14974). https://doi.org/10.1002/anie.202103410
Beniazza, R., Bayo, N., Jardel, D., Rust, R., Mao, B., Divoux, T., Schmutz, M., Castet, F., Raffy, G., Del Guerzo, A., McClenaghan, N.D., Buffeteau, T., Vincent, J.M. (). A fluorous sodium l-prolinate derivative as low molecular weight gelator for perfluorocarbons. In Chemical Communications (Vol. 56, Issue 61, p. 8655-8658). https://doi.org/10.1039/d0cc02446e
Voci, S., Verlhac, J.B., Polo, F., Clermont, G., Daniel, J., Castet, F., Blanchard-Desce, M., Sojic, N. (). Photophysics, Electrochemistry and Efficient Electrochemiluminescence of Trigonal Truxene-Core Dyes. In Chemistry A European Journal (Vol. 26, Issue 38, p. 8407-8416). https://doi.org/10.1002/chem.202000474
Martin, C., Bruneel, J.L., Castet, F., Fritsch, A., Teissedre, P.L., Jourdes, M., Guillaume, F. (). Spectroscopic and theoretical investigations of phenolic acids in white wines. In Food Chemistry (Vol. 221, p. 568-575). https://doi.org/10.1016/j.foodchem.2016.11.137
Méndez-Ardoy, A., Markandeya, N., Li, X., Tsai, Y.T., Pecastaings, G., Buffeteau, T., Maurizot, V., Muccioli, L., Castet, F., Huc, I., Bassani, D.M. (). Multi-dimensional charge transport in supramolecular helical foldamer assemblies. In Chemical Science (Vol. 8, Issue 10, p. 7251-7257). https://doi.org/10.1039/c7sc03341a
Beniazza, R., Atkinson, R., Absalon, C., Castet, F., Denisov, S.A., McClenaghan, N.D., Lastécouères, D., Vincent, J.M. (). Benzophenone vs. Copper/Benzophenone in Light-Promoted Atom Transfer Radical Additions (ATRAs): Highly Effective Iodoperfluoroalkylation of Alkenes/Alkynes and Mechanistic Studies. In Advanced Synthesis and Catalysis (Vol. 358, Issue 18, p. 2949-2961). https://doi.org/10.1002/adsc.201600501
Castet, F., Blanchard-Desce, M., Adamietz, F., Poronik, Y.M., Gryko, D.T., Rodriguez, V. (). Experimental and theoretical investigation of the first-order hyperpolarizability of octupolar merocyanine dyes. In Chemphyschem (Vol. 15, Issue 12, p. 2575-2581). https://doi.org/10.1002/cphc.201402083
Castet, F., Méreau, R., Liotard, D. (). Photochemistry of naphthopyrans and derivatives: A computational experiment for upper-level undergraduates or graduate students. In Journal of Chemical Education (Vol. 91, Issue 6, p. 924-928). https://doi.org/10.1021/ed5000845
Idé, J., Méreau, R., Ducasse, L., Castet, F., Bock, H., Olivier, Y., Cornil, J., Beljonne, D., D'Avino, G., Roscioni, O.M., Muccioli, L., Zannoni, C. (). Charge dissociation at interfaces between discotic liquid crystals: The surprising role of column mismatch. In Journal of the American Chemical Society (Vol. 136, Issue 7, p. 2911-2920). https://doi.org/10.1021/ja4114769
Idé, J., Mothy, S., Savoyant, A., Fritsch, A., Aurel, P., Méreau, R., Ducasse, L., Cornil, J., Beljonne, D., Castet, F. (). Interfacial dipole and band bending in model pentacene/C60 heterojunctions. In International Journal of Quantum Chemistry (Vol. 113, Issue 4, p. 580-584). https://doi.org/10.1002/qua.24006
Ducasse, L., Castet, F., Méreau, R., Nénon, S., Idé, J., Toupance, T., Olivier, C. (). Structure and absorption properties of the C212 dye chemisorbed onto the TiO2 (1 0 1) anatase surface. In Chemical Physics Letters (Vol. 556, p. 151-157). https://doi.org/10.1016/j.cplett.2012.11.024
Castet, F., Méreau, R., Botek, E., Champagne, B. (). Second-order nonlinear optical responses of flexible pyridine-pyrimidine foldamers. In Aip Conference Proceedings (Vol. 1504, p. 559-562). https://doi.org/10.1063/1.4771758
Rouquet, G., Robert, F., Méreau, R., Castet, F., Renaud, P., Landais, Y. (). Silylboranes as new sources of silyl radicals for chain-transfer reactions. In Chemistry A European Journal (Vol. 18, Issue 3, p. 940-950). https://doi.org/10.1002/chem.201102318
Nénon, S., Méreau, R., Salman, S., Castet, F., Van Regemorter, T., Clima, S., Beljonne, D., Cornil, J. (). Structural and electronic properties of the TTF/ZnO(10-10) interface: Insights from modeling. In Journal of Physical Chemistry Letters (Vol. 3, Issue 1, p. 58-63). https://doi.org/10.1021/jz201433n
Rouquet, G., Robert, F., Méreau, R., Castet, F., Landais, Y. (). Allylsilanes in "tin-free" oximation, alkenylation, and allylation of alkyl halides. In Chemistry A European Journal (Vol. 17, Issue 49, p. 13904-13911). https://doi.org/10.1002/chem.201101842
Rodríguez, S.D., Bernik, D.L., Méreau, R., Castet, F., Champagne, B., Botek, E. (). Amylose-vanillin complexation assessed by a joint experimental and theoretical analysis. In Journal of Physical Chemistry C (Vol. 115, Issue 47, p. 23315-23322). https://doi.org/10.1021/jp208328n
Idé, J., Méreau, R., Ducasse, L., Castet, F., Olivier, Y., Martinelli, N., Cornil, J., Beljonne, D. (). Supramolecular organization and charge transport properties of self-assembled π-π Stacks of perylene diimide dyes. In Journal of Physical Chemistry B (Vol. 115, Issue 18, p. 5593-5603). https://doi.org/10.1021/jp111422v
Méreau, R., DAntuono, P., Castet, F., Rouquet, G., Robert, F., Landais, Y. (). Fragmentation of β-silyl radicals. A computational study. In Organometallics (Vol. 29, Issue 11, p. 2406-2412). https://doi.org/10.1021/om900940n
Linares, M., Beljonne, D., Cornil, J., Lancaster, K., Brédas, J.L., Verlaak, S., Mityashin, A., Heremans, P., Fuchs, A., Lennartz, C., Idé, J., Méreau, R., Aurel, P., Ducasse, L., Castet, F. (). On the interface dipole at the pentacene-fullerene heterojunction: A theoretical study. In Journal of Physical Chemistry C (Vol. 114, Issue 7, p. 3215-3224). https://doi.org/10.1021/jp910005g
Botek, E., Champagne, B., Méreau, R., Castet, F. (). Nonlinear and chiro-optical properties of aromatic foldamers. In Aip Conference Proceedings (Vol. 1148 2, p. 351-353). https://doi.org/10.1063/1.3225313
Méreau, R., Castet, F., Botek, E., Champagne, B. (). Effect of the dynamical disorder on the second-order nonlinear optical responses of helicity-encoded polymer strands. In Journal of Physical Chemistry A (Vol. 113, Issue 24, p. 6552-6554). https://doi.org/10.1021/jp904418r
Mançois, F., Pozzo, J.L., Pan, J., Adamietz, F., Rodriguez, V., Ducasse, L., Castet, F., Plaquet, A., Champagne, B. (). Two-way molecular switches with large nonlinear optical contrast. In Chemistry A European Journal (Vol. 15, Issue 11, p. 2560-2571). https://doi.org/10.1002/chem.200801967
Chabaud, L., Landais, Y., Renaud, P., Robert, F., Castet, F., Lucarini, M., Schenk, K. (). Carboazidation of chiral allylsilanes: Experimental and theoretical investigations. In Chemistry A European Journal (Vol. 14, Issue 9, p. 2744-2756). https://doi.org/10.1002/chem.200701401
Mançois, F., Sanguinet, L., Pozzo, J.L., Guillaume, M., Champagne, B., Rodriguez, V., Adamietz, F., Ducasse, L., Castet, F. (). Acido-triggered nonlinear optical switches: Benzazolo-oxazolidines. In Journal of Physical Chemistry B (Vol. 111, Issue 33, p. 9795-9802). https://doi.org/10.1021/jp073386
Gagnepain, J., Méreau, R., Dejugnac, D., Léger, J.M., Castet, F., Deffieux, D., Pouységu, L., Quideau, S. (). Regio- and stereoselectivities in Diels-Alder cyclodimerizations of orthoquinonoid cyclohexa-2,4-dienones. In Tetrahedron (Vol. 63, Issue 28, p. 6493-6505). https://doi.org/10.1016/j.tet.2007.03.035
Sanguinet, L., Pozzo, J.L., Guillaume, M., Champagne, B., Castet, F., Ducasse, L., Maury, E., Soulié, J., Mançois, F., Adamietz, F., Rodriguez, V. (). Acidoswitchable NLO-phores; Benzimidazolo[2,3-b]oxazolidines. In Journal of Physical Chemistry B (Vol. 110, Issue 22, p. 10672-10682). https://doi.org/10.1021/jp060825g
Castet, F., Ducasse, L., Champagne, B., Sanguinet, L., Pozzo, J.L., Adamietz, F., Rodriguez, V. (). Experimental and theoretical determination of the first-order hyperpolarizability of photo- and acidochromic indolino[2,1-b]oxazolidines. In Synthetic Metals (Vol. 155, Issue 2, p. 393-397). https://doi.org/10.1016/j.synthmet.2005.09.021
Sanguinet, L., Pozzo, J.L., Rodriguez, V., Adamietz, F., Castet, F., Ducasse, L., Champagne, B. (). Acido- And phototriggered NLO properties enhancement. In Journal of Physical Chemistry B (Vol. 109, Issue 22, p. 11139-11150). https://doi.org/10.1021/jp0442450
