Publications by authors named "Frederic Castet"

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A Hybrid Scheme for Calculating Correlated and Frequency-Dependent First and Second Hyperpolarizabilities of Molecules in Solution: A Case Study on Para-Disubstituted Benzene Derivatives.
Komlanvi Sèvi Kaka, Benoît Champagne, Frédéric Castet

J Phys Chem B· September 2025

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A High-Throughput Computational Protocol for Tuning Molecular Properties: Application to ESIPT Chromophores.
Isabella C D Merritt, Frédéric Castet

J Chem Inf Model· May 2025

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Property Tuning in N-Methylpyrrole Azo-Photoswitches via Modification of the Peripheral Substituents.
Veronika Jelínková, Angela Dellai, Lauryne Verwaerde, Vincent Rodriguez, Michaela Fecková, Frédéric Castet

Chemistry· March 2025

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Solvent effects on the second harmonic responses of donor-acceptor Stenhouse adducts: from implicit to hybrid solvation models.
Angela Dellai, Isabella Krismer, Giacomo Prampolini, Benoît Champagne, Tárcius N Ramos, Frédéric Castet

Phys Chem Chem Phys· January 2025

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3,4-Dimethylenecyclobutene: A Building Block for Design of Macrocycles with Excited State Aromatic Low-Lying High-Spin States.
Preethanuj Preethalayam, Juan Carlos Roldao, Frédéric Castet, David Casanova, Slavko Radenković

Chemistry· May 2024

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Dynamic effects on the nonlinear optical properties of donor acceptor stenhouse adducts: insights from combined MD + QM simulations.
Angela Dellai, Carmelo Naim, Javier Cerezo, Giacomo Prampolini, Frédéric Castet

Phys Chem Chem Phys· May 2024

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On the third-order nonlinear optical responses of and stilbenes - a quantum chemistry investigation.
Komlanvi Sèvi Kaka, Frédéric Castet, Benoît Champagne

Phys Chem Chem Phys· May 2024

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Second-order nonlinear optical properties of X-shaped pyrazine derivatives.
Verònica Postils, Zuzana Burešová, David Casanova, Benoît Champagne, Filip Bureš, Frédéric Castet

Phys Chem Chem Phys· January 2024

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Insight into the generation of near infra-red (NIR) absorbing species in electrochromic surface-anchored metal-organic frameworks.
Antoine Mazel, Matteo Fornasarig, Josianne Owona, Lionel Truflandier, Frédéric Castet

Dalton Trans· January 2024

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First hyperpolarizability of the di-8-ANEPPS and DR1 nonlinear optical chromophores in solution. An experimental and multi-scale theoretical chemistry study.
Charlotte Bouquiaux, Pierre Beaujean, Tárcius N Ramos, Frédéric Castet, Vincent Rodriguez

J Chem Phys· November 2023

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Asymmetric Allenylation of Alkynes mediated by Chiral Organoselenated Reagents under Oxidative Conditions.
Rongyu Sun, Emilie Viaud, Rajesh Nomula, Jean-Valère Naubron, Nicolas Daugey, Frédéric Castet

Angew Chem Int Ed Engl· October 2023

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A quantum chemical investigation of the second hyperpolarizability of p-nitroaniline.
Komlanvi Sèvi Kaka, Pierre Beaujean, Frédéric Castet, Benoît Champagne

J Chem Phys· September 2023

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Nonlinear Optical Responses of Photoswitchable Donor-Acceptor Stenhouse Adducts.
Simon Dubuis, Angela Dellai, Chloé Courdurié, Josianne Owona, Apostolos Kalafatis, Frédéric Castet

J Am Chem Soc· May 2023

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Electric-field induced second harmonic generation responses of push-pull polyenic dyes: experimental and theoretical characterizations.
Carmelo Naim, Raphaël Vangheluwe, Isabelle Ledoux-Rak, Benoît Champagne, Claire Tonnelé, Frédéric Castet

Phys Chem Chem Phys· May 2023

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Are Accelerated and Enhanced Wave Function Methods Accurate to Compute Static Linear and Nonlinear Optical Properties?
Carmelo Naim, Pau Besalú-Sala, Robert Zaleśny, Josep M Luis, Frédéric Castet

J Chem Theory Comput· March 2023

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Influence of the Nature of the Lipid Building Blocks on the Second-Order Nonlinear Optical Responses of an Embedded Di-8-ANEPPS Probe.
Charlotte Bouquiaux, Frédéric Castet, Benoît Champagne

J Phys Chem B· January 2023

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Predicting the Second-Order Nonlinear Optical Responses of Organic Materials: The Role of Dynamics.
Frédéric Castet, Claire Tonnelé, Luca Muccioli, Benoît Champagne

Acc Chem Res· December 2022

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Multi-State Second-Order Nonlinear Optical Switches Incorporating One to Three Benzazolo-Oxazolidine Units: A Quantum Chemistry Investigation.
Pierre Beaujean, Lionel Sanguinet, Vincent Rodriguez, Frédéric Castet, Benoît Champagne

Molecules· April 2022

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Stealth Luminescent Organic Nanoparticles Made from Quadrupolar Dyes for Two-Photon Bioimaging: Effect of End-Groups and Core.
Morgane Rosendale, Jonathan Daniel, Frédéric Castet, Paolo Pagano, Jean-Baptiste Verlhac

Molecules· March 2022

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Direct Triple Annulations: A Way to Design Large Triazastarphenes with Intertwined Hexagonal Packing.
Qian Li, Chady Moussallem, Frédéric Castet, Luca Muccioli, Marie-Anne Dourges

Org Lett· January 2022

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Temperature-Dependent Structural Phase Transition in Rubrene Single Crystals: The Missing Piece from the Charge Mobility Puzzle?
Arie van der Lee, Maurizio Polentarutti, Gilles H Roche, Olivier J Dautel, Guillaume Wantz, Frédéric Castet

J Phys Chem Lett· January 2022

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Spontaneous exciton dissociation enables spin state interconversion in delayed fluorescence organic semiconductors.
Alexander J Gillett, Claire Tonnelé, Giacomo Londi, Gaetano Ricci, Manon Catherin, Frédéric Castet

Nat Commun· November 2021

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Self-assembling, structure and nonlinear optical properties of fluorescent organic nanoparticles in water.
Laurie Lescos, Pierre Beaujean, Claire Tonnelé, Philippe Aurel, Mireille Blanchard-Desce, Frédéric Castet

Phys Chem Chem Phys· October 2021

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Unravelling the Effects of Cholesterol on the Second-Order Nonlinear Optical Responses of Di-8-ANEPPS Dye Embedded in Phosphatidylcholine Lipid Bilayers.
Charlotte Bouquiaux, Frédéric Castet, Benoît Champagne

J Phys Chem B· September 2021

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Impact of van der Waals interactions on the structural and nonlinear optical properties of azobenzene switches.
Carmelo Naim, Frédéric Castet, Eduard Matito

Phys Chem Chem Phys· September 2021

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