CORDIS Project
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This project aims to develop computational methods for analyzing non-linear optical properties of molecules, particularly focusing on two-photon absorption and hyperpolarizabilities. It seeks to enhance efficiency in material synthesis through advanced quantum chemical techniques.
Non-linear optical properties of molecules with strong relativistic effects play an important role in current research e.g. for photochromic materials and bioimaging.
Up to now, there is no computational treatment of these molecular properties such as two-photon absorption (TPA) and first hyperpolarizabilities using density functional theory (DFT).
Such a computational technique will, however, be very benefitial for research in this field as by result prediction and computational assistance for…
HEINRICH-HEINE-UNIVERSITAET DUESSELDORF
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