|Project Leader: Małgorzata Olejniczak, PhD||Project period: 2017 - 2020|
|Project funding: SONATA, NCN|
This project is aimed at the developments of new quantum chemistry methodology for molecular systems in condensed phases or on interfaces which involve heavy elements and are perturbed by electromagnetic fields.
The computational studies of such systems require methodology which includes the relativistic effects, have a good description of electron correlation and, finally, accounts for the presence of an environment. More advanced quantum chemistry methods which are able to encompass the relativistic and electron correlation effects are computationally very expensive, therefore cannot be used to a molecule and its environment treated as a whole system.
Project website: https://gosiao.
Laboratory of Relativistic Quantum Chemistry