Dr. Rasa Keruckiene from Kaunas University of Technology recently concluded a secondment at Labkicosmos in Lille, France.
During her stint, spanning from November to January and later from June to August, Dr. Keruckiene engaged in the theoretical calculations of a series of organic electroactive compounds. The objective was to compare their experimentally studied photophysical and photoelectrical properties with theoretical results.
One of the highlights of her secondment was strengthening her proficiency in theoretical calculations using the Gaussian, x-2go, Molden and Orca software programmes.
Through her work, Dr. Keruckiene managed to establish correlations between experimental investigations of photophysical properties and theoretically calculated parameters such as UV spectra, spin-orbit coupling values, and singlet-triplet energy values. These theoretical insights led her to successfully design a new series of phenothiazine-based compounds with potential use in organic electronic devices such as OLEDs.
During her stint, spanning from November to January and later from June to August, Dr. Keruckiene engaged in the theoretical calculations of a series of organic electroactive compounds. The objective was to compare their experimentally studied photophysical and photoelectrical properties with theoretical results.
One of the highlights of her secondment was strengthening her proficiency in theoretical calculations using the Gaussian, x-2go, Molden and Orca software programmes.
Through her work, Dr. Keruckiene managed to establish correlations between experimental investigations of photophysical properties and theoretically calculated parameters such as UV spectra, spin-orbit coupling values, and singlet-triplet energy values. These theoretical insights led her to successfully design a new series of phenothiazine-based compounds with potential use in organic electronic devices such as OLEDs.