Research interests

I am broadly interested in quantum chemistry and its applications to model properties of molecules, particularly those 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 and new methods that contribute 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 (1 413 200 PLN; 07/2021 – 07/2025)
• “Quantum chemistry solutions for molecules with heavy atoms in realistic environments.”
  • SONATA Grant, National Science Centre Poland (458 340 PLN; 10/2017 – 06/2021)

Computational grants:

• “Quantum chemistry embedding and topological data analysis - developments and applications for molecular systems in realistic environments”
  • PL-Grid Infrastructure, Poland (1 000 000 + 3 x 250 000 CPUs; 10/2021 - 10/2025)
• “Development and applications of quantum chemistry embedding methods.”
  • PL-Grid Infrastructure, Poland (1 095 000 + 1 000 000 CPUs; 03/2020 - 03/2021, 10/2020 - 10/2021)