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Mr CASTET Frédéric

Téléphone 05 40 00 38 63
Groupe de recherche Chimie Théorique et Modélisation
Statut Permanent
Poste Enseignant-chercheur
Batiment A12
Etage 3° Est
Contacter cette personne

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.

Research Team

Matt HUGGET
PhD candidate
Computational design of photosensitive multistate nonlinear optical 2D materials with wavelength-selective control

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 (2022-2023) and Fund. Wallonie Bruxelles International (2024-2025)
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

Citation and Reviewing Indexes

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

Journal covers

cover PCCP 2008
cover PCCP 2014
cover PCCP 2015
cover Adv. Mat. 2016
cover JPCB 2020
cover ACIE 2021
cover JPCB 2021
cover JMCC 2022
cover ACR 2022
cover PCCP 2024

Publications

Preethalayam, P., Roldao, J.C., Castet, F., Casanova, D., Radenković, S., Ottosson, H. (). 3,4-Dimethylenecyclobutene: A Building Block for Design of Macrocycles with Excited State Aromatic Low-Lying High-Spin States. In Chemistry - A European Journal (Vol. 30, Issue 27, p. e202303549). https://doi.org/10.1002/chem.202303549
Kaka, K.S., Castet, F., Champagne, B. (). On the third-order nonlinear optical responses of cis and trans stilbenes - a quantum chemistry investigation. In Physical Chemistry Chemical Physics (Vol. 26, Issue 20, p. 14808-14824). https://doi.org/10.1039/d4cp00522h
Jelínková, V., Dellai, A., Vachtlová, M., Fecková, M., Podlesný, J., Klikar, M., Castet, F., Růžička, A., Pařík, P., Pytela, O., Bureš, F. (). Molecular azo–imidazole photoswitches: Property tuning by substitution. In Journal of Photochemistry and Photobiology A: Chemistry (Vol. 449, p. 115390). https://doi.org/10.1016/j.jphotochem.2023.115390
Dellai, A., Naim, C., Cerezo, J., Prampolini, G., Castet, F. (). Dynamic effects on the nonlinear optical properties of donor acceptor stenhouse adducts: insights from combined MD + QM simulations. In Physical Chemistry Chemical Physics (Vol. 26, Issue 18, p. 13639-13654). https://doi.org/10.1039/d4cp00310a
Owona, J., Casanova, D., Truflandier, L., Castet, F., Tonnelé, C. (). Modeling of pressure-induced charge transfer character in piezoluminescent pyridylvinylanthracene crystals. In Journal of Materials Chemistry C. https://doi.org/10.1039/d4tc02550d
Deveaux, N., Ramos, T.N., Beaujean, P., Castet, F., Champagne, B. (). Quantum Chemical Study of a Dihydroazulene-Spiropyran Multi-State Multi-Functional Molecular Switch. In ChemPhotoChem. https://doi.org/10.1002/cptc.202400063
Bouquiaux, C., Castet, F., Champagne, B. (). Investigating the Influence of the Lipid Structure on the Global Membrane Organization: Effect of the Fatty Acids. In ChemistrySelect (Vol. 8, Issue 48, p. e202304508). https://doi.org/10.1002/slct.202304508
Mazel, A., Fornasarig, M., Owona, J., Truflandier, L., Castet, F., Rougier, A. (). Insight into the generation of near infra-red (NIR) absorbing species in electrochromic surface-anchored metal-organic frameworks. In Dalton Transactions (Vol. 53, Issue 4, p. 1657-1662). https://doi.org/10.1039/d3dt03822j
Postils, V., Burešová, Z., Casanova, D., Champagne, B., Bureš, F., Rodriguez, V., Castet, F. (). Second-order nonlinear optical properties of X-shaped pyrazine derivatives. In Physical Chemistry Chemical Physics (Vol. 26, Issue 3, p. 1709-1721). https://doi.org/10.1039/d3cp04516a
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
Bouquiaux, C., Beaujean, P., Ramos, T.N., Castet, F., Rodriguez, V., Champagne, B. (). First hyperpolarizability of the di-8-ANEPPS and DR1 nonlinear optical chromophores in solution. An experimental and multi-scale theoretical chemistry study. In Journal of Chemical Physics (Vol. 159, Issue 17, p. 174307). https://doi.org/10.1063/5.0174979
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
Kaka, K.S., Beaujean, P., Castet, F., Champagne, B. (). A quantum chemical investigation of the second hyperpolarizability of p-nitroaniline. In Journal of Chemical Physics (Vol. 159, Issue 11, p. 114104). https://doi.org/10.1063/5.0164602
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
Naim, C., Vangheluwe, R., Ledoux-Rak, I., Champagne, B., Tonnelé, C., Blanchard-Desce, M., Matito, E., Castet, F. (). Electric-field induced second harmonic generation responses of push-pull polyenic dyes: experimental and theoretical characterizations. In Physical Chemistry Chemical Physics (Vol. 25, Issue 20, p. 13978-13988). https://doi.org/10.1039/d3cp00750b
Dubois, V., Klausen, M., Castet, F., Verlhac, J.B., Blanchard-Desce, M. (). Enhancing two-photon uncaging sensitivity in symmetrical dimeric conjugated coumarin cages: Role of the coupling core. In Journal of Photochemistry and Photobiology A: Chemistry (Vol. 438, p. 114544). https://doi.org/10.1016/j.jphotochem.2023.114544
Naim, C., Besalú-Sala, P., Zaleśny, R., Luis, J.M., Castet, F., Matito, E. (). Are Accelerated and Enhanced Wave Function Methods Accurate to Compute Static Linear and Nonlinear Optical Properties?. In Journal of Chemical Theory and Computation (Vol. 19, Issue 6, p. 1753-1764). https://doi.org/10.1021/acs.jctc.2c01212
Bouquiaux, C., Castet, F., Champagne, B. (). Influence of the Nature of the Lipid Building Blocks on the Second-Order Nonlinear Optical Responses of an Embedded Di-8-ANEPPS Probe. In Journal of Physical Chemistry B (Vol. 127, Issue 2, p. 528-541). https://doi.org/10.1021/acs.jpcb.2c08093
Castet, F., Tonnelé, C., Muccioli, L., Champagne, B. (). Predicting the Second-Order Nonlinear Optical Responses of Organic Materials: The Role of Dynamics. In Accounts of Chemical Research (Vol. 55, Issue 24, p. 3716-3726). https://doi.org/10.1021/acs.accounts.2c00616
Dubois, V., Klausen, M., Daniel, J., Castet, F., Plaize, S., Verlhac, J.B., Blanchard Desce, M. (). Three-branched coumarin derivatives for two-photon uncaging. How does branching influence the efficacy?. In Dyes and Pigments (Vol. 207, p. 110656). https://doi.org/10.1016/j.dyepig.2022.110656
Tonnelé, C., Catherin, M., Giorgi, M., Canard, G., Casanova, D., Castet, F., Zaborova, E., Fages, F. (). Optoelectronic properties of a self-assembling rigidly-linked BF2-curcuminoid bichromophore. In Dyes and Pigments (Vol. 207, p. 110677). https://doi.org/10.1016/j.dyepig.2022.110677
Beaujean, P., Sanguinet, L., Rodriguez, V., Castet, F., Champagne, B. (). Multi-State Second-Order Nonlinear Optical Switches Incorporating One to Three Benzazolo-Oxazolidine Units: A Quantum Chemistry Investigation. In Molecules (Vol. 27, Issue 9, p. 2770). https://doi.org/10.3390/molecules27092770
Khelifi, W., Awada, H., Blanc, S., Roche, G.H., Hirsch, L., Oboho, B., Castet, F., Bousquet, A., Lartigau‐dagron, C. (). Diketo‐Pyrrolo Pyrrole‐Based Acceptor‐Acceptor Copolymers with Deep HOMO and LUMO Levels Absorbing in the Near Infrared. In Applied Sciences (Switzerland) (Vol. 12, Issue 9, p. 4494). https://doi.org/10.3390/app12094494
Rosendale, M., Daniel, J., Castet, F., Pagano, P., Verlhac, J.B., Blanchard-Desce, M. (). Stealth Luminescent Organic Nanoparticles Made from Quadrupolar Dyes for Two-Photon Bioimaging: Effect of End-Groups and Core. In Molecules (Vol. 27, Issue 7, p. 2230). https://doi.org/10.3390/molecules27072230
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
Cranston, R.R., King, B., Dindault, C., Grant, T.M., Rice, N.A., Tonnelé, C., Muccioli, L., Castet, F., Swaraj, S., Lessard, B.H. (). Highlighting the processing versatility of a silicon phthalocyanine derivative for organic thin-film transistors. In Journal of Materials Chemistry C (Vol. 10, Issue 2, p. 485-495). https://doi.org/10.1039/d1tc05238a
Van Der Lee, A., Polentarutti, M., Roche, G.H., Dautel, O.J., Wantz, G., Castet, F., Muccioli, L. (). Temperature-Dependent Structural Phase Transition in Rubrene Single Crystals: The Missing Piece from the Charge Mobility Puzzle?. In Journal of Physical Chemistry Letters (Vol. 13, Issue 1, p. 406-411). https://doi.org/10.1021/acs.jpclett.1c03221
Gillett, A.J., Tonnelé, C., Londi, G., Ricci, G., Catherin, M., Unson, D.M.L., Casanova, D., Castet, F., Olivier, Y., Chen, W.M., Zaborova, E., Evans, E.W., Drummond, B.H., Conaghan, P.J., Cui, L.S., Greenham, N.C., Puttisong, Y., Fages, F., Beljonne, D., Friend, R.H. (). Spontaneous exciton dissociation enables spin state interconversion in delayed fluorescence organic semiconductors. In Nature Communications (Vol. 12, Issue 1, p. 6640). https://doi.org/10.1038/s41467-021-26689-8
Lescos, L., Beaujean, P., Tonnelé, C., Aurel, P., Blanchard-Desce, M., Rodriguez, V., De Wergifosse, M., Champagne, B., Muccioli, L., Castet, F. (). Self-assembling, structure and nonlinear optical properties of fluorescent organic nanoparticles in water. In Physical Chemistry Chemical Physics (Vol. 23, Issue 41, p. 23643-23654). https://doi.org/10.1039/d1cp03741b
Naim, C., Castet, F., Matito, E. (). Impact of van der Waals interactions on the structural and nonlinear optical properties of azobenzene switches. In Physical Chemistry Chemical Physics (Vol. 23, Issue 37, p. 21227-21239). https://doi.org/10.1039/d1cp02500g
Bouquiaux, C., Castet, F., Champagne, B. (). Unravelling the Effects of Cholesterol on the Second-Order Nonlinear Optical Responses of Di-8-ANEPPS Dye Embedded in Phosphatidylcholine Lipid Bilayers. In Journal of Physical Chemistry B (Vol. 125, Issue 36, p. 10195-10212). https://doi.org/10.1021/acs.jpcb.1c05630
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
Cranston, R.R., Vebber, M.C., Rice, N.A., Tonnelé, C., Castet, F., Muccioli, L., Brusso, J.L., Lessard, B.H. (). N-Type Solution-Processed Tin versus Silicon Phthalocyanines: A Comparison of Performance in Organic Thin-Film Transistors and in Organic Photovoltaics. In ACS Applied Electronic Materials (Vol. 3, Issue 4, p. 1873-1885). https://doi.org/10.1021/acsaelm.1c00114
Ramos, T.N., Castet, F., Champagne, B. (). Second Harmonic Generation Responses of Ion Pairs Forming Dimeric Aggregates. In Journal of Physical Chemistry B (Vol. 125, Issue 13, p. 3386-3397). https://doi.org/10.1021/acs.jpcb.1c00939
King, B., Melville, O.A., Rice, N.A., Kashani, S., Tonnelé, C., Raboui, H., Swaraj, S., Grant, T.M., McAfee, T., Bender, T.P., Ade, H., Castet, F., Muccioli, L., Lessard, B.H. (). Silicon Phthalocyanines for n-Type Organic Thin-Film Transistors: Development of Structure-Property Relationships. In ACS Applied Electronic Materials (Vol. 3, Issue 1, p. 325-336). https://doi.org/10.1021/acsaelm.0c00871
Cranston, R.R., Vebber, M.C., Berbigier, J.F., Rice, N.A., Tonnelé, C., Comeau, Z.J., Boileau, N.T., Brusso, J.L., Shuhendler, A.J., Castet, F., Muccioli, L., Kelly, T.L., Lessard, B.H. (). Thin-Film Engineering of Solution-Processable n-Type Silicon Phthalocyanines for Organic Thin-Film Transistors. In ACS Applied Materials and Interfaces (Vol. 13, Issue 1, p. 1008-1020). https://doi.org/10.1021/acsami.0c17657
Castet, F., Gillet, A., Bureš, F., Plaquet, A., Rodriguez, V., Champagne, B. (). Second-order nonlinear optical properties of Λ-shaped pyrazine derivatives. In Dyes and Pigments (Vol. 184, p. 108850). https://doi.org/10.1016/j.dyepig.2020.108850
Uranga-Barandiaran, O., Casanova, D., Castet, F. (). Flavylium Fluorophores as Near-Infrared Emitters. In ChemPhysChem (Vol. 21, Issue 20, p. 2243-2248). https://doi.org/10.1002/cphc.202000544
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
Lescos, L., Sitkiewicz, S.P., Beaujean, P., Blanchard-Desce, M., Champagne, B., Matito, E., Castet, F. (). Performance of DFT functionals for calculating the second-order nonlinear optical properties of dipolar merocyanines. In Physical Chemistry Chemical Physics (Vol. 22, Issue 29, p. 16579-16594). https://doi.org/10.1039/d0cp02992k
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
Brymora, K., Khelifi, W., Awada, H., Blanc, S., Hirsch, L., Bousquet, A., Lartigau-Dagron, C., Castet, F. (). Comprehensive theoretical and experimental study of near infrared absorbing copolymers based on dithienosilole. In Polymer Chemistry (Vol. 11, Issue 21, p. 3637-3643). https://doi.org/10.1039/d0py00330a
Catherin, M., Uranga-Barandiaran, O., Brosseau, A., Métivier, R., Canard, G., D'Aléo, A., Casanova, D., Castet, F., Zaborova, E., Fages, F. (). Exciton Interactions, Excimer Formation, and [2π+2π] Photodimerization in Nonconjugated Curcuminoid-BF2 Dimers. In Chemistry - A European Journal (Vol. 26, Issue 17, p. 3818-3828). https://doi.org/10.1002/chem.201905122
Bouquiaux, C., Tonnelé, C., Castet, F., Champagne, B. (). Second-Order Nonlinear Optical Properties of an Amphiphilic Dye Embedded in a Lipid Bilayer. A Combined Molecular Dynamics-Quantum Chemistry Study. In Journal of Physical Chemistry B (Vol. 124, Issue 11, p. 2101-2109). https://doi.org/10.1021/acs.jpcb.9b10988
Tonnelé, C., Champagne, B., Muccioli, L., Castet, F. (). Nonlinear Optical Contrast in Azobenzene-Based Self-Assembled Monolayers. In Chemistry of Materials (Vol. 31, Issue 17, p. 6759-6769). https://doi.org/10.1021/acs.chemmater.9b01241
Khelifi, W., Awada, H., Brymora, K., Blanc, S., Hirsch, L., Castet, F., Bousquet, A., Lartigau-Dagron, C. (). Halochromic Switch from the 1st to 2nd Near-Infrared Window of Diazapentalene-Dithienosilole Copolymers. In Macromolecules (Vol. 52, Issue 13, p. 4820-4827). https://doi.org/10.1021/acs.macromol.9b00675
Tonnelé, C., Pershin, A., Gali, S.M., Lherbier, A., Charlier, J.C., Castet, F., Muccioli, L., Beljonne, D. (). Atomistic simulations of charge transport in photoswitchable organic-graphene hybrids. In JPhys Materials (Vol. 2, Issue 3, p. 035001). https://doi.org/10.1088/2515-7639/ab1314
Grant, T.M., Rice, N.A., Muccioli, L., Castet, F., Lessard, B.H. (). Solution-Processable n-Type Tin Phthalocyanines in Organic Thin Film Transistors and as Ternary Additives in Organic Photovoltaics. In ACS Applied Electronic Materials (Vol. 1, Issue 4, p. 494-504). https://doi.org/10.1021/acsaelm.8b00113
Carreras, A., Uranga-Barandiaran, O., Castet, F., Casanova, D. (). Photophysics of Molecular Aggregates from Excited State Diabatization. In Journal of Chemical Theory and Computation (Vol. 15, Issue 4, p. 2320-2330). https://doi.org/10.1021/acs.jctc.9b00019
Tonnelé, C., Castet, F. (). Nonlinear optical properties of spirocyclohexadine photochromes: Insights from DFT calculations. In Photochemical and Photobiological Sciences (Vol. 18, Issue 11, p. 2759-2765). https://doi.org/10.1039/c9pp00312f
Gali, S.M., Quarti, C., Olivier, Y., Cornil, J., Truflandier, L., Castet, F., Muccioli, L., Beljonne, D. (). Impact of structural anisotropy on electro-mechanical response in crystalline organic semiconductors. In Journal of Materials Chemistry C (Vol. 7, Issue 15, p. 4382-4391). https://doi.org/10.1039/c8tc06385k
Pielak, K., Bondu, F., Sanguinet, L., Rodriguez, V., Castet, F., Champagne, B. (). Acido-triggered switching of the second-order nonlinear optical properties of a ferrocenyl-containing indolino-oxazolidine derivative. In Dyes and Pigments (Vol. 160, p. 641-646). https://doi.org/10.1016/j.dyepig.2018.07.007
Klausen, M., Dubois, V., Clermont, G., Tonnelé, C., Castet, F., Blanchard-Desce, M. (). Dual-wavelength efficient two-photon photorelease of glycine by π-extended dipolar coumarins. In Chemical Science (Vol. 10, Issue 15, p. 4209-4219). https://doi.org/10.1039/c9sc00148d
Pielak, K., Tonnelé, C., Sanguinet, L., Cariati, E., Righetto, S., Muccioli, L., Castet, F., Champagne, B. (). Dynamical Behavior and Second Harmonic Generation Responses in Acido-Triggered Molecular Switches. In Journal of Physical Chemistry C (Vol. 122, Issue 45, p. 26160-26168). https://doi.org/10.1021/acs.jpcc.8b08697
Meunier-Prest, R., Gruntz, G., Castet, F., Nicolas, Y., Wannebroucq, A., Bouvet, M., Toupance, T. (). Electrochemical and Spectroelectrochemical Behavior of a Tetracyanotriphenodioxazine in Solution and Thin-Films. In ChemElectroChem (Vol. 5, Issue 19, p. 2863-2872). https://doi.org/10.1002/celc.201800646
Gali, S.M., Matta, M., Lessard, B.H., Castet, F., Muccioli, L. (). Ambipolarity and Dimensionality of Charge Transport in Crystalline Group 14 Phthalocyanines: A Computational Study. In Journal of Physical Chemistry C (Vol. 122, Issue 5, p. 2554-2563). https://doi.org/10.1021/acs.jpcc.7b11588
Brymora, K., Ducasse, L., Delaure, A., Hirsch, L., Jarrosson, T., Niebel, C., Serein-Spirau, F., Peresutti, R., Dautel, O., Castet, F. (). Computational design of quadrupolar donor-acceptor-donor molecules with near-infrared light-harvesting capabilities. In Dyes and Pigments (Vol. 149, p. 882-892). https://doi.org/10.1016/j.dyepig.2017.12.003
Parthasarathy, V., Pandey, R., Das, P.K., Castet, F., Blanchard-Desce, M. (). Linear and Nonlinear Optical Properties of Tricyanopropylidene-Based Merocyanine Dyes: Synergistic Experimental and Theoretical Investigations. In ChemPhysChem (Vol. 19, Issue 2, p. 187-197). https://doi.org/10.1002/cphc.201701143
Tonnelé, C., Pielak, K., Deviers, J., Muccioli, L., Champagne, B., Castet, F. (). Nonlinear optical responses of self-Assembled monolayers functionalized with indolino-oxazolidine photoswitches. In Physical Chemistry Chemical Physics (Vol. 20, Issue 33, p. 21590-21597). https://doi.org/10.1039/c8cp02991a
Tonnelé, C., Champagne, B., Muccioli, L., Castet, F. (). Second-order nonlinear optical properties of Stenhouse photoswitches: Insights from density functional theory. In Physical Chemistry Chemical Physics (Vol. 20, Issue 43, p. 27658-27667). https://doi.org/10.1039/c8cp05843a
Uranga-Barandiaran, O., Catherin, M., Zaborova, E., D'Aléo, A., Fages, F., Castet, F., Casanova, D. (). Optical properties of quadrupolar and bi-quadrupolar dyes: Intra and inter chromophoric interactions. In Physical Chemistry Chemical Physics (Vol. 20, Issue 38, p. 24623-24632). https://doi.org/10.1039/c8cp05048a
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
Castet, F., Lerychard, T., Pielak, K., Szalóki, G., Dalinot, C., Leriche, P., Sanguinet, L., Champagne, B., Rodriguez, V. (). How Dimerization Through a Spiro Junction Modifies the Nonlinear Optical Properties of a Push–Pull Organic Dye: Insights from Theory and Hyper-Rayleigh Scattering. In ChemPhotoChem (Vol. 1, Issue 3, p. 93-101). https://doi.org/10.1002/cptc.201600039
Pielak, K., Bondu, F., Sanguinet, L., Rodriguez, V., Champagne, B., Castet, F. (). Second-order nonlinear optical properties of multiaddressable indolinooxazolidine derivatives: Joint Computational and hyper-Rayleigh scattering investigations. In Journal of Physical Chemistry C (Vol. 121, Issue 3, p. 1851-1860). https://doi.org/10.1021/acs.jpcc.6b11082
Lavie-Cambot, A., Tron, A., Ducrot, A., Castet, F., Kauffmann, B., Beauté, L., Allouchi, H., Pozzo, J.L., Bonnet, C.S., McClenaghan, N.D. (). Synthetic water soluble di-/tritopic molecular receptors exhibiting Ca2+/Mg2+ exchange. In Organic and Biomolecular Chemistry (Vol. 15, Issue 20, p. 4367-4374). https://doi.org/10.1039/c6ob02732f
Fradon, A., Cloutet, E., Hadziioannou, G., Brochon, C., Castet, F. (). Optical properties of donor–acceptor conjugated copolymers: A computational study. In Chemical Physics Letters (Vol. 678, p. 9-16). https://doi.org/10.1016/j.cplett.2017.04.016
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
Tsutsui, Y., Schweicher, G., Chattopadhyay, B., Sakurai, T., Arlin, J.B., Ruzié, C., Aliev, A., Ciesielski, A., Colella, S., Kennedy, A.R., Lemaur, V., Olivier, Y., Hadji, R., Sanguinet, L., Castet, F., Osella, S., Dudenko, D., Beljonne, D., Cornil, J., Samorì, P., Seki, S., Geerts, Y.H. (). Charge Carrier Mobility: Unraveling Unprecedented Charge Carrier Mobility through Structure Property Relationship of Four Isomers of Didodecyl[1]benzothieno[3,2-b][1]benzothiophene (Adv. Mater. 33/2016). In Advanced Materials (Vol. 28, Issue 33, p. 7291). https://doi.org/10.1002/adma.201670233
D'Avino, G., Muccioli, L., Castet, F., Poelking, C., Andrienko, D., Soos, Z.G., Cornil, J., Beljonne, D. (). Electrostatic phenomena in organic semiconductors: Fundamentals and implications for photovoltaics. In Journal of Physics Condensed Matter (Vol. 28, Issue 43, p. 433002). https://doi.org/10.1088/0953-8984/28/43/433002
Tsutsui, Y., Schweicher, G., Chattopadhyay, B., Sakurai, T., Arlin, J.B., Ruzié, C., Aliev, A., Ciesielski, A., Colella, S., Kennedy, A.R., Lemaur, V., Olivier, Y., Hadji, R., Sanguinet, L., Castet, F., Osella, S., Dudenko, D., Beljonne, D., Cornil, J., Samorì, P., Seki, S., Geerts, Y.H. (). Unraveling Unprecedented Charge Carrier Mobility through Structure Property Relationship of Four Isomers of Didodecyl[1]benzothieno[3,2-b][1]benzothiophene. In Advanced Materials (Vol. 28, Issue 33, p. 7106-7114). https://doi.org/10.1002/adma.201601285
Parthasarathy, V., Castet, F., Pandey, R., Mongin, O., Das, P.K., Blanchard-Desce, M. (). Unprecedented intramolecular cyclization in strongly dipolar extended merocyanine dyes: A route to novel dyes with improved transparency, nonlinear optical properties and thermal stability. In Dyes and Pigments (Vol. 130, p. 70-78). https://doi.org/10.1016/j.dyepig.2016.03.008
Beaujean, P., Bondu, F., Plaquet, A., Garcia-Amorós, J., Cusido, J., Raymo, F.M., Castet, F., Rodriguez, V., Champagne, B. (). Oxazines: A New Class of Second-Order Nonlinear Optical Switches. In Journal of the American Chemical Society (Vol. 138, Issue 15, p. 5052-5062). https://doi.org/10.1021/jacs.5b13243
Roche, G.H., Tsai, Y.T., Clevers, S., Thuau, D., Castet, F., Geerts, Y.H., Moreau, J.J.E., Wantz, G., Dautel, O.J. (). The role of H-bonds in the solid state organization of [1]benzothieno[3,2-b] [1]benzothiophene (BTBT) structures: Bis(hydroxy-hexyl)-BTBT, as a functional derivative offering efficient air stable organic field effect transistors (OFETs). In Journal of Materials Chemistry C (Vol. 4, Issue 28, p. 6742-6749). https://doi.org/10.1039/c6tc01814a
Cardenuto, M.H., Castet, F., Champagne, B. (). Investigating the first hyperpolarizability of liquid carbon tetrachloride. In RSC Advances (Vol. 6, Issue 101, p. 99558-99563). https://doi.org/10.1039/c6ra23187j
Cornil, J., Castet, F., Beljonne, D. (). Modeling organic solar cells: What are the challenges ahead?. In RSC Energy and Environment Series (Vol. 2016-January, Issue 16, p. 367-390). https://doi.org/10.1039/9781782624066-00367
Bondu, F., Quertinmont, J., Rodriguez, V., Pozzo, J.L., Plaquet, A., Champagne, B., Castet, F. (). Second-Order Nonlinear Optical Properties of a Dithienylethene-Indolinooxazolidine Hybrid: A Joint Experimental and Theoretical Investigation. In Chemistry - A European Journal (Vol. 21, Issue 51, p. 18749-18757). https://doi.org/10.1002/chem.201502728
Parthasarathy, V., Pandey, R., Stolte, M., Ghosh, S., Castet, F., Würthner, F., Das, P.K., Blanchard-Desce, M. (). Combination of Cyanine Behaviour and Giant Hyperpolarisability in Novel Merocyanine Dyes: Beyond the Bond Length Alternation (BLA) Paradigm. In Chemistry - A European Journal (Vol. 21, Issue 40, p. 14211-14217). https://doi.org/10.1002/chem.201501800
Orłowski, R., Banasiewicz, M., Clermont, G., Castet, F., Nazir, R., Blanchard-Desce, M., Gryko, D.T. (). Strong solvent dependence of linear and non-linear optical properties of donor-acceptor type pyrrolo[3,2-b]pyrroles. In Physical Chemistry Chemical Physics (Vol. 17, Issue 37, p. 23724-23731). https://doi.org/10.1039/c5cp03523f
Gruntz, G., Lee, H., Hirsch, L., Castet, F., Toupance, T., Briseno, A.L., Nicolas, Y. (). Nitrile Substitution Effect on Triphenodioxazine-Based Materials for Liquid-Processed Air-Stable n-Type Organic Field Effect Transistors. In Advanced Electronic Materials (Vol. 1, Issue 6, p. 1500072). https://doi.org/10.1002/aelm.201500072
Quertinmont, J., Champagne, B., Castet, F., Hidalgo Cardenuto, M. (). Explicit versus implicit solvation effects on the first hyperpolarizability of an organic biphotochrome. In Journal of Physical Chemistry A (Vol. 119, Issue 21, p. 5496-5503). https://doi.org/10.1021/acs.jpca.5b00631
De Wergifosse, M., Castet, F., Champagne, B. (). Frequency dispersion of the first hyperpolarizabilities of reference molecules for nonlinear optics. In Journal of Chemical Physics (Vol. 142, Issue 19, p. 194102). https://doi.org/10.1063/1.4920977
Plaquet, A., Bogdan, E., Antonov, L., Rodriguez, V., Ducasse, L., Champagne, B., Castet, F. (). Solvent effects on the nonlinear optical responses of anil derivatives. In AIP Conference Proceedings (Vol. 1642, p. 488-496). https://doi.org/10.1063/1.4906726
Plaquet, A., Champagne, B., Ducasse, L., Bogdan, E., Castet, F. (). Assessment of density functional theory approaches to evaluate the first hyperpolarizabilities: The case of molecular switches. In AIP Conference Proceedings (Vol. 1642, p. 481-487). https://doi.org/10.1063/1.4906725
Castet, F., Champagne, B. (). Preface of the symposium molecular switches: When theory meets experiment. In AIP Conference Proceedings (Vol. 1642, p. 448). https://doi.org/10.1063/1.4906716
Rousseau, G., Lebeuf, R., Schenk, K., Castet, F., Robert, F., Lais, Y. (). Base-catalyzed intramolecular hydroamination of cyclohexa-2,5-dienes: Insights into the mechanism through DFT calculations and application to the total synthesis of epi-elwesine. In Chemistry - A European Journal (Vol. 20, Issue 45, p. 14771-14782). https://doi.org/10.1002/chem.201403662
Castet, F., D’Avino, G., Muccioli, L., Cornil, J., Beljonne, D. (). Charge separation energetics at organic heterojunctions: On the role of structural and electrostatic disorder. In Physical Chemistry Chemical Physics (Vol. 16, Issue 38, p. 20279-20290). https://doi.org/10.1039/c4cp01872a
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., Champagne, B., Pina, F., Rodriguez, V. (). A multistate pH-triggered nonlinear optical switch. In ChemPhysChem (Vol. 15, Issue 11, p. 2221-2224). https://doi.org/10.1002/cphc.201402190
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
Nicolas, Y., Allama, F., Lepeltier, M., Massin, J., Castet, F., Ducasse, L., Hirsch, L., Boubegtiten, Z., Jonusauskas, G., Olivier, C., Toupance, T. (). New synthetic routes towards soluble and dissymmetric triphenodioxazine dyes designed for dye-sensitized solar cells. In Chemistry - A European Journal (Vol. 20, Issue 13, p. 3678-3688). https://doi.org/10.1002/chem.201303775
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
Castet, F., Pic, A., Champagne, B. (). Linear and nonlinear optical properties of arylvinyldiazine dyes: A theoretical investigation. In Dyes and Pigments (Vol. 110, p. 256-260). https://doi.org/10.1016/j.dyepig.2014.03.021
Plaquet, A., Champagne, B.I., Castet, F. (). Nonlinear optical molecular switches for alkali ion identification. In Molecules (Vol. 19, Issue 7, p. 10574-10586). https://doi.org/10.3390/molecules190710574
Castet, F., Rodriguez, V., Pozzo, J.L., Ducasse, L., Plaquet, A., Champagne, B. (). Design and characterization of molecular nonlinear optical switches. In Accounts of Chemical Research (Vol. 46, Issue 11, p. 2656-2665). https://doi.org/10.1021/ar4000955
D'Avino, G., Mothy, S., Muccioli, L., Zannoni, C., Wang, L., Cornil, J., Beljonne, D., Castet, F. (). Energetics of electron-hole separation at P3HT/PCBM heterojunctions. In Journal of Physical Chemistry C (Vol. 117, Issue 25, p. 12981-12990). https://doi.org/10.1021/jp402957g
Zhang, Y., Castet, F., Champagne, B. (). Theoretical investigation of the first hyperpolarizability redox-switching in a ruthenium complex. In Chemical Physics Letters (Vol. 574, p. 42-46). https://doi.org/10.1016/j.cplett.2013.04.071
Cornil, J., Verlaak, S., Martinelli, N., Mityashin, A., Olivier, Y., Van Regemorter, T., D'Avino, G., Muccioli, L., Zannoni, C., Castet, F., Beljonne, D., Heremans, P. (). Exploring the energy landscape of the charge transport levels in organic semiconductors at the molecular scale. In Accounts of Chemical Research (Vol. 46, Issue 2, p. 434-443). https://doi.org/10.1021/ar300198p
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
Bogdan, E., Rodriguez, V., Castet, F., Ducasse, L., Plaquet, A., Champagne, B. (). Experimental and theoretical investigations of reference molecules for nonlinear optics: The example of acetonitrile. In AIP Conference Proceedings (Vol. 1504, p. 555-558). https://doi.org/10.1063/1.4771757
Mothy, S., Guillaume, M., Idé, J., Castet, F., Ducasse, L., Cornil, J., Beljonne, D. (). Tuning the interfacial electronic structure at organic heterojunctions by chemical design. In Journal of Physical Chemistry Letters (Vol. 3, Issue 17, p. 2374-2378). https://doi.org/10.1021/jz300894r
Castet, F., Champagne, B. (). Assessment of DFT exchange-correlation functionals for evaluating the multipolar contributions to the quadratic nonlinear optical responses of small reference molecules. In Journal of Chemical Theory and Computation (Vol. 8, Issue 6, p. 2044-2052). https://doi.org/10.1021/ct300174z
Champagne, B., Plaquet, A., Pozzo, J.L., Rodriguez, V., Castet, F. (). Nonlinear optical molecular switches as selective cation sensors. In Journal of the American Chemical Society (Vol. 134, Issue 19, p. 8101-8103). https://doi.org/10.1021/ja302395f
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
Castet, F., Bogdan, E., Plaquet, A., Ducasse, L., Champagne, B., Rodriguez, V. (). Reference molecules for nonlinear optics: A joint experimental and theoretical investigation. In Journal of Chemical Physics (Vol. 136, Issue 2, p. 024506). https://doi.org/10.1063/1.3675848
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
Nicolas, Y., Castet, F., Devynck, M., Tardy, P., Hirsch, L., Labrugère, C., Allouchi, H., Toupance, T. (). TIPS-triphenodioxazine versus TIPS-pentacene: Enhanced electron mobility for n-type organic field-effect transistors. In Organic Electronics (Vol. 13, Issue 8, p. 1392-1400). https://doi.org/10.1016/j.orgel.2012.04.010
Plaquet, A., Champagne, B., Kulhánek, J., Bureš, F., Bogdan, E., Castet, F., Ducasse, L., Rodriguez, V. (). Effects of the nature and length of the π-conjugated bridge on the second-order nonlinear optical responses of push-pull molecules including 4,5-dicyanoimidazole and their protonated forms. In ChemPhysChem (Vol. 12, Issue 17, p. 3245-3252). https://doi.org/10.1002/cphc.201100299
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
Ségerie, A., Castet, F., Kanoun, M.B., Plaquet, A., Liégeois, V., Champagne, B. (). Nonlinear optical switching behavior in the solid state: A theoretical investigation on anils. In Chemistry of Materials (Vol. 23, Issue 17, p. 3993-4001). https://doi.org/10.1021/cm2015516
Minami, T., Nakano, M., Castet, F. (). Nonempirically tuned long-range corrected density functional theory study on local and charge-transfer excitation energies in a pentacene/C60 model complex. In Journal of Physical Chemistry Letters (Vol. 2, Issue 14, p. 1725-1730). https://doi.org/10.1021/jz200655f
Olivier, C., Sauvage, F., Ducasse, L., Castet, F., Grätzel, M., Toupance, T. (). Fine-tuning of triarylamine-based photosensitizers for dye-sensitized solar cells. In ChemSusChem (Vol. 4, Issue 6, p. 731-736). https://doi.org/10.1002/cssc.201100031
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
Beljonne, D., Cornil, J., Muccioli, L., Zannoni, C., Brédas, J.L., Castet, F. (). Electronic processes at organic-organic interfaces: Insight from modeling and implications for opto-electronic devices. In Chemistry of Materials (Vol. 23, Issue 3, p. 591-609). https://doi.org/10.1021/cm1023426
Martinelli, N.G., Idé, J., Sánchez-Carrera, R.S., Coropceanu, V., Brédas, J.L., Ducasse, L., Castet, F., Cornil, J., Beljonne, D. (). Influence of structural dynamics on polarization energies in anthracene single crystals. In Journal of Physical Chemistry C (Vol. 114, Issue 48, p. 20678-20685). https://doi.org/10.1021/jp105843t
Bogdan, E., Rougier, L., Ducasse, L., Champagne, B., Castet, F. (). Nonlinear optical properties of flavylium salts: A quantum chemical study. In Journal of Physical Chemistry A (Vol. 114, Issue 32, p. 8474-8479). https://doi.org/10.1021/jp1056804
Bogdan, E., Plaquet, A., Antonov, L., Rodriguez, V., Ducasse, L., Champagne, B., Castet, F. (). Solvent effects on the second-order nonlinear optical responses in the keto-enol equilibrium of a 2-hydroxy-1-naphthaldehyde derivative. In Journal of Physical Chemistry C (Vol. 114, Issue 29, p. 12760-12768). https://doi.org/10.1021/jp103556c
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
Martinelli, N.G., Savini, M., Muccioli, L., Olivier, Y., Castet, F., Zannoni, C., Beljonne, D., Cornil, J. (). Modeling polymer dielectric/pentacene interfaces: On the role of electrostatic energy disorder on charge carrier mobility. In Advanced Functional Materials (Vol. 19, Issue 20, p. 3254-3261). https://doi.org/10.1002/adfm.200901077
Verlaak, S., Beljonne, D., Cheyns, D., Rolin, C., Linares, M., Castet, F., Cornil, J., Heremans, P. (). Electronic structure and geminate pair energetics at organic-organic interfaces: the case of pentacene/ C60 heterojunctions. In Advanced Functional Materials (Vol. 19, Issue 23, p. 3809-3814). https://doi.org/10.1002/adfm.200901233
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
Plaquet, A., Champagne, B., Castet, F., Ducasse, L., Bogdan, E., Rodriguez, V., Pozzo, J.L. (). Theoretical investigation of the dynamic first hyperpolarizability of DHA-VHF molecular switches. In New Journal of Chemistry (Vol. 33, Issue 6, p. 1349-1356). https://doi.org/10.1039/b900432g
Plaquet, A., Guillaume, M., Champagne, B., Castet, F., Ducasse, L., Pozzo, J.L., Rodriguez, V. (). In silico optimization of merocyanine-spiropyran compounds as second-order nonlinear optical molecular switches. In Physical Chemistry Chemical Physics (Vol. 10, Issue 41, p. 6223-6232). https://doi.org/10.1039/b806561f
Plaquet, A., Guillaume, M., Champagne, B., Rougier, L., Mançois, F., Rodriguez, V., Pozzo, J.L., Ducasse, L., Castet, F. (). Investigation on the second-order nonlinear optical responses in the keto-enol equilibrium of anil derivatives. In Journal of Physical Chemistry C (Vol. 112, Issue 14, p. 5638-5645). https://doi.org/10.1021/jp711511t
Castet, F., Aurel, P., Fritsch, A., Ducasse, L., Liotard, D., Linares, M., Cornil, J., Beljonne, D. (). Electronic polarization effects on charge carriers in anthracene: A valence bond study. In Physical Review B - Condensed Matter and Materials Physics (Vol. 77, Issue 11, p. 115210). https://doi.org/10.1103/PhysRevB.77.115210
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
Gagnepain, J., Castet, F., Quideau, S. (). Total synthesis of (+)-aquaticol by biomimetic phenol dearomatization: Double diastereofacial differentiation in the Diels-Alder dimerization of orthoquinols with a C2-symmetric transition state (Angewandte Chemie - International Edition (2007) 46, (1533-1535)). In Angewandte Chemie - International Edition (Vol. 47, Issue 4, p. 628). https://doi.org/10.1002/anie.200890007
Guillaume, M., Champagne, B., Markova, N., Enchev, V., Castet, F. (). Ab initio investigation on the second-order nonlinear optical responses in keto-enol equilibria of salicylideneanilines. In Journal of Physical Chemistry A (Vol. 111, Issue 39, p. 9914-9923). https://doi.org/10.1021/jp074567e
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
Ducasse, L., Castet, F., Fritsch, A., Huc, I., Buffeteau, T. (). Density functional theory calculations and vibrational circular dichroism of aromatic foldamers. In Journal of Physical Chemistry A (Vol. 111, Issue 23, p. 5092-5098). https://doi.org/10.1021/jp071645p
Aurel, P., Fritsch, A., Ducasse, L., Linares, M., Cornil, J., Beljonne, D., Castet, F. (). A Valence Bond model to evaluate electronic parameters for charge transport in organic aggregates. In AIP Conference Proceedings (Vol. 963, Issue 2, p. 295-298). https://doi.org/10.1063/1.2836066
Castet, F., Champagne, B., Nakano, M., Takahashi, H. (). Multi-scale simulations for materials and life sciences. In AIP Conference Proceedings (Vol. 963, Issue 1, p. 350-378). https://doi.org/10.1063/1.2827019
Castet, F., Champagne, B., Nakano, M., Takahashi, H. (). Multi-scale simulations for materials and life sciences. In AIP Conference Proceedings (Vol. 963, Issue 2, p. 285-286). https://doi.org/10.1063/1.2836062
Gagnepain, J., Castet, F., Quideau, S. (). Total synthesis of (+)-aquaticol by biomimetic phenol dearomatization: Double diastereofacial differentiation in the Diels-Alder dimerization of orthoquinols with a C2-symmetric transition state. In Angewandte Chemie - International Edition (Vol. 46, Issue 9, p. 1533-1535). https://doi.org/10.1002/anie.200604610
Botek, E., Castet, F., Champagne, B. (). Theoretical investigation of the second-order nonlinear optical properties of helical pyridine-pyrimidine oligomers. In Chemistry - A European Journal (Vol. 12, Issue 34, p. 8687-8695). https://doi.org/10.1002/chem.200600551
Mançois, F., Rodriguez, V., Pozzo, J.L., Champagne, B., Castet, F. (). Theoretical design of molecular photo- and acido-triggered non-linear optical switches. In Chemical Physics Letters (Vol. 427, Issue 1-3, p. 153-158). https://doi.org/10.1016/j.cplett.2006.06.011
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
D'Antuono, P., Fritsch, A., Ducasse, L., Castet, F., James, P., Landais, Y. (). Theoretical study of free-radical-mediated 5-exo-trig cyclizations of chiral 3-substituted hepta-1,6-dienes. In Journal of Physical Chemistry A (Vol. 110, Issue 10, p. 3714-3722). https://doi.org/10.1021/jp0549531
Castet, F., Ducasse, L., Fritsch, A. (). From organic superconductors to DNA: Fragment orbital-based model. In International Journal of Quantum Chemistry (Vol. 106, Issue 3, p. 734-746). https://doi.org/10.1002/qua.20838
Gu, F.L., Guillaume, M., Botek, E., Champagne, B., Castet, F., Ducasse, L., Aoki, Y. (). Elongation method and supermolecule approach for the calculation of nonlinear susceptibilities. Application to the 3-Methyl-4-Nitropyridine 1-Oxide and 2-Methyl-4-Nitroaniline crystals. In Journal of Computational Methods in Sciences and Engineering (Vol. 6, Issue 1-4, p. 171-188). https://doi.org/10.3233/jcm-2006-61-414
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
Fritsch, A., Ducasse, L., Castet, F., Ramasesha, S. (). Charge transport in DNA strands using fragment orbital theory. In Synthetic Metals (Vol. 155, Issue 2, p. 418-421). https://doi.org/10.1016/j.synthmet.2005.09.027
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
Guillaume, M., Botek, E., Champagne, B., Castet, F., Ducasse, L. (). Theoretical investigation of the linear and second-order nonlinear susceptibilities of the 3-methyl-4-nitropyridine-1-oxyde (POM) crystal. In Journal of Chemical Physics (Vol. 121, Issue 15, p. 7390-7400). https://doi.org/10.1063/1.1790952
Brunaud, G., Castet, F., Fritsch, A., Ducasse, L. (). Parametrization of an effective correlated hamiltonian for hole transfer in large DNA strands. In Physical Chemistry Chemical Physics (Vol. 5, Issue 10, p. 2104-2113). https://doi.org/10.1039/b300807j
Guillaume, M., Botek, E., Champagne, B., Castet, F., Ducasse, L. (). Electronic excitations and first hyperpolarizability of 2-methyl-4-nitroaniline clusters. In International Journal of Quantum Chemistry (Vol. 90, Issue 4-5, p. 1378-1387). https://doi.org/10.1002/qua.10355
Guillaume, M., Botek, E., Champagne, B., Castet, F., Ducasse, L. (). Substituent effects on the electronic structure and pKa benzoic acid. In International Journal of Quantum Chemistry (Vol. 90, Issue 4-5, p. 1396-1403). https://doi.org/10.1002/qua.10362
Brunaud, G., Castet, F., Fritsch, A., Ducasse, L. (). An effective hamiltonian for hole transfer along B-DNA double strands. In Physical Chemistry Chemical Physics (Vol. 4, Issue 24, p. 6072-6079). https://doi.org/10.1039/b208655g
Brunaud, G., Castet, F., Fritsch, A., Kreissler, M., Ducasse, L. (). Electron interactions between nucleoside pairs in canonical B-DNA: I. Transfer integrals. In Journal of Physical Chemistry B (Vol. 105, Issue 50, p. 12665-12673). https://doi.org/10.1021/jp012737w
Le Pévelen, D., Gaultier, J., Barrans, Y., Chasseau, D., Castet, F., Ducasse, L. (). Temperature and pressure dependencies of the crystal structure of the organic superconductor (TMTSF)2CIO4. In European Physical Journal B (Vol. 19, Issue 3, p. 363-373). https://doi.org/10.1007/s100510170312
Castet, F., Ducasse, L., Fritsch, A. (). Anion-cation induction coupling in organic superconductors. In Journal of Chemical Physics (Vol. 112, Issue 23, p. 10625-10637). https://doi.org/10.1063/1.481710
Ducasse, L., Fritsch, A., Castet, F. (). From molecules to organic crystals: The contribution of quantum chemistry. In Journal De Physique. IV : JP (Vol. 10, Issue 3). https://doi.org/10.1051/jp4:2000306
Castet, F., Ducasse, L., Fritsch, A. (). Effect of anion relaxation on charge transfer processes in organic conductors. In Synthetic Metals (Vol. 103, Issue 1-3, p. 1799-1800). https://doi.org/10.1016/S0379-6779(98)00412-3
Castet, F., Ducasse, L., Fritsch, A. (). A Valence-Bond/Hartree-Fock method to determine the Hubbard transfer integrals in organic conductors. In Chemical Physics (Vol. 232, Issue 1-2, p. 37-47). https://doi.org/10.1016/S0301-0104(98)00090-1
Ducasse, L., Fritsch, A., Castet, F. (). A Valence-Bond/Hartree-Fock method to determine the extended Hubbard parameters in organic conductors. In Synthetic Metals (Vol. 85, Issue 1-3, p. 1627-1628). https://doi.org/10.1016/s0379-6779(97)80375-x