Members from a group of prof. Marek had an opportunity to learn several fundamental concepts (mechanisms of spin-orbit contribution to nuclear magnetic shielding, real-time DFT, analysis of canonical molecular orbitals) as well as practical aspects related to usage of software package developed at partner institution (implementation of solvent models, hybrid functionals for EPR and NMR calculation, settings for analysis of absorbtion spectra). The participants from Arctic University of Tromso benefited from having an access to suitable models systems and to computational results provided by sofwares available at CEITEC MU, which allowed them to correlate data resulting from newly implemented tools. Additionally they learned basics of experimental NMR and chemically intuitive concepts of data analysis. In conclusion, the intensive discussions and knowledge exchange accelerated the preparation of joint publications and contributed substantially to the future cooperation between both partners.
Project page HERE
