Next Generation Material Chemistry

In this project a number of innovations will be introduced to enable the computational screening of hundreds thousands materials with local HPC resources. The goal is to search for optical properties in demand from the organic optoelectronic industry (near infrared emitters, up-conversion materials, retarded fluorescence, room temperature phosphorescence, super-radiance etc.). The project will combine structural databases and databases of commercially available compounds with the intention of making easily verifiable predictions. Instrumentation available at the MIF may enable an experimental verification of the prediction within this PhD project who can therefore acquire a small lab-based component. The computational methodology, based on density functional theory, will be calibrated against a large data set of experimental measures. The construction of this experimental data set for validation, for example based on digitalizing the data on the 'Handbook of Photochemisty', is part of this project. Finally, the results of this project will be analysed in relation to the current physical models and chemical intuition in search of novel design principles or physical observations that can help the ex-novo design of new compounds. In this latter component, the student will familiarize with theoretical methods for the study of excited states dynamics.