density functional theory 1ferroelectric nematic liquid crystals 1materials screening 1molecular hyperpolarizability 1nonlinear optics 1
From the 1 of 3 linked papers with an AI index.
3 papers
cond-mat.soft2026
Molecular Hyperpolarisability as a Screening Descriptor for Second-Order Nonlinear Optics in Ferroelectric Nematic Liquid Crystals
Charles Parton-Barr, Nerea Sebastian, Richard Mandle
The paper evaluates density‑functional theory calculations of molecular hyperpolarizability as a screening tool for identifying ferroelectric nematic liquid crystals with strong se…
cond-mat.soft2026
Deep learning directed synthesis of fluid ferroelectric materials
Charles Parton-Barr, Stuart R. Berrow, Calum J. Gibb +6
Fluid ferroelectrics, a recently discovered class of liquid crystals that exhibit switchable, long-range polar order, offer opportunities in ultrafast electro-optic technologies, r…
cond-mat.soft2026
Data-Driven Prediction of Dielectric Anisotropy in Nematic Liquid Crystals
Charles Parton-Barr, Richard J. Mandle
We curate a large-scale dataset of low frequency dielectric anisotropy values for low molecular weight liquid crystals. Using this dataset, we demonstrate that supervised machine-l…