Frédéric Castet

35PUBLICATIONS
68CO-AUTHORS
Molecular imaging (incl. electron microscopy and neutron diffraction)Optical properties of materialsStructure and dynamics of materialsTheoretical quantum chemistryChemical and thermal processes in energy and combustion
Featured researcher

Get your video featured.

JoVEPublish with JoVE
Journal

Publications (35)

|Jul 13, 2026
Beyond Wigner sampling: Effect of initial conditions and substitution on simulated ESIPT in salicylidene aniline.

|Feb 25, 2026
Pressure- and aggregation-induced modulation of linear and nonlinear optical properties in a push-pull chromophore: insights from computational modelling.

Josianne Owona, Selom J Goto, Lionel Truflandier

|Feb 22, 2026
Simplified Time-Dependent DFT for all-Atom Simulations of Second Harmonic Generation Responses: A Case Study on Photoswitchable Azobenzene Monolayers.

Matt Hugget, Angela Dellai, Philippe Aurel

|Sep 03, 2025
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

|May 15, 2025
A High-Throughput Computational Protocol for Tuning Molecular Properties: Application to ESIPT Chromophores.

Isabella C D Merritt, Frédéric Castet

|Dec 12, 2024
Solvent effects on the second harmonic responses of donor-acceptor Stenhouse adducts: from implicit to hybrid solvation models.

Angela Dellai, Isabella Krismer, Giacomo Prampolini

Pageof 6

Frequent Collaborators

14 joint publications

Benoît Champagne

9 joint publications

Claire Tonnelé

6 joint publications

Luca Muccioli

5 joint publications

Vincent Rodriguez