Research interests

I am broadly interested in quantum chemistry and its applications to model properties of molecules, in particular the ones involving heavy elements, responding to various perturbations and interacting with other molecules in the environment.

I am particularly enthusiastic about combining data science and computer science with chemistry. At the intersection of these domains I am looking for ways to improve computational quantum chemistry workflows, as well as for new methods contributing to a deeper understanding of the behavior of molecular systems in complex environments and under perturbations.

Current research projects:

• Topological Data Analysis of quantum chemistry data
• Molecules in realistic environments - the Frozen Density Embedding approach

Research funding:

• “Embedding methods in quantum chemistry - pushing the boundaries of modeling molecular properties of complex systems with heavy elements.”
  SONATA BIS Grant, National Science Centre Poland
  Amount: 1 413 200,00 PLN
  Date: VII 2021 – VI 2025

• “Quantum chemistry solutions for molecules with heavy atoms in realistic environments.”
  SONATA Grant, National Science Centre Poland
  Amount: 458 340,00 PLN
  Date: X 2017 – VI 2021

Computational grants:

• “Development and applications of quantum chemistry embedding methods.”

PL-Grid Infrastructure, Poland
CPU: 1 095 000 + 1 000 000 hours
Date: III 2020 - III 2021, X 2020 - X 2021

• “Quantum chemistry embedding and topological data analysis - developments and applications for molecular systems in realistic environments”

PL-Grid Infrastructure, Poland
CPU: 1 000 000 + 250 000 hours + 250 000 hours
Date: X 2021 - X 2022, X 2022 - X 2023, X 2023 - X 2024