The Ph.D. position is available in the Faculty of Chemistry, Nicolaus Copernicus University in Torun, Poland, in the Molecular Modeling Group, in the field of application of machine learning tools for the rational design of fluorophores in complex environments. This Ph.D. position belongs to the PHYMOL: A Marie Skłodowska–Curie Actions Doctoral Network (MSCA DN) on Intermolecular Interactions. The Ph.D. candidate will enjoy a broad collaboration with outstanding research groups in the field of theoretical chemistry and strong support from machine learning experts.

Title: Adapting state-of-the-art modeling of fluorophores in complex environments to industry-standard open-source big data analysis tools

Background: The conventional strategies developed for the rational design of fluorophores based on the extension of the pi-electron skeleton of the molecule, rigidification of the molecular scaffold or the introduction of the electron-donating or electron-accepting substituents often fail in complex environments due to the importance of the intermolecular interactions. The reliable prediction of the
fluorescence quantum yield is extremely challenging even for isolated molecules, considering the multiple possible pathways of the excited state deactivation. For the exhaustive characterization of the photophysical properties of the fluorophore, the theoretical calculations need to include not only the emission from the excited state of interest but also numerous competitive processes such as intersystem crossing, internal conversion, and vibrational relaxation. The description of these phenomena in complex environments requires preferably the long trajectories explicitly including
the presence of the neighboring solvent or crystal molecules.

Goal: The main aim of the project is to establish the procedure for the prediction of photophysical properties of selected fluorophores in complex environments with the application of machine learning tools.

Pre-requisites: Degree in chemistry, physics or related discipline and written and spoken English are required. Quantum chemistry knowledge, previous experience with quantum chemical
calculations and HPC and Python coding are welcome.

Stipend and benefits: around 1900 euros per month (net salary), contract for 3 years

For more information and applications contact: Anna Kaczmarek-Kedziera [email protected]