Frédéric Castet

TL;DR: The rational design of molecular NLO switches, which combines experimental and theoretical approaches, has reached maturity, and a critical overview of the different theoretical approaches used for evaluating the first hyperpolarizabilities is provided.

TL;DR: This work demonstrates that the recognition of cations by molecular switches can give rise to large contrasts of the second-order nonlinear optical (NLO) properties, which can therefore be used as a powerful and multi-usage detection tool.

TL;DR: In this paper, the authors provide a critical overview of the current computational techniques used to assess the morphology of organic:organic heterojunctions; they highlight the compromises that are necessary to handle large systems and multiple time scales while preserving the atomistic details required for subsequent computations of the electronic and optical properties.

TL;DR: This review summarizes the current understanding of electrostatic phenomena in ordered and disordered organic semiconductors, outlines numerical schemes developed for quantitative evaluation of electro static and induction contributions to ionization potentials and electron affinities of organic molecules in a solid state, and illustrates two applications of these techniques: interpretation of photoelectron spectroscopy of thin films and energetics of heterointerfaces in organic solar cells.

TL;DR: Hyper-Rayleigh scattering experiments and quantum chemical calculations are combined to investigate the second-order nonlinear optical responses of a series of reference molecules and it is demonstrated that HRS is a technique of choice to probe the molecular symmetry of the compounds.