Faculty of Chemistry, University of Warsaw · Theoretical & Computational Chemistry
The Korona Group (IIEELM) builds and applies quantum-chemical methods to understand how large molecules hold together and how they respond to light — from decomposing the forces between them to mapping bonding in real space. Led by Prof. Tatiana Korona.
About the group
We are a theoretical and computational chemistry group at the Faculty of Chemistry, University of Warsaw. Our work sits at two questions that shape the behaviour of large molecular systems: what holds them together, and what happens when they absorb light.
To answer the first, we use symmetry-adapted perturbation theory (SAPT) and its functional-group and fragment-based variants to break an interaction energy into physically meaningful pieces — electrostatics, exchange, induction, and dispersion. To answer the second, we model excited states with correlated and time-dependent methods and describe them with real-space bonding indicators. A common thread runs through both: we want interpretation, not just numbers.
The group is led by Prof. Tatiana Korona, whose research spans electron correlation, coupled-cluster theory, molecular properties, and intermolecular forces, with long-standing contributions to the SAPT framework and the Molpro program.
Research
Our projects combine method development with application to demanding real-world systems. Here is what we work on.
Symmetry-adapted perturbation theory (SAPT), functional-group SAPT (F-SAPT), and coupled-cluster-based SAPT let us compute interaction energies and split them into electrostatic, exchange, induction, and dispersion contributions — turning a single binding energy into a chemical story about why two molecules attract or repel.
Large chromophores respond to light in ways that small-molecule intuition often misses. We model their excited states with time-dependent DFT and with equation-of-motion coupled-cluster theory (EOM-CCSD) — the latter developed by Prof. Korona within the Molpro package — and build descriptors that make an excitation legible: where density moves, how bonding changes, and what that means for spectra.
Bonding read straight from the electron density: the quantum theory of atoms in molecules (QTAIM), the electron localization function (ELF), the Localized Orbital Locator, and the quantum stress tensor. These real-space tools turn a wavefunction into a picture of bonds, lone pairs, and where charge concentrates.
To reach genuinely large systems, we cut them into pieces the right way. Systematic and aromatic-aware fragmentation (AROFRAG) and functional-group partitioning make accurate interaction energies affordable for molecules that would otherwise be out of reach.
Method meets matter. We study host–guest complexes, endohedral and all-boron fullerenes, doped layered materials such as hexagonal boron nitride, and ultracold atom–molecule interactions — each pushing our tools in a different direction.
People
A small, method-focused group of theoretical and computational chemists.
Prof. Korona works on electron correlation, coupled-cluster theory, and molecular properties, with a particular focus on intermolecular interactions and their decomposition through symmetry-adapted perturbation theory. Her research also reaches into excited states, molecular fragmentation methods, and the Molpro program, and spans applications from host–guest chemistry to ultracold molecular physics.
Publications
A snapshot of the group's research, weighted toward recent work. The complete, up-to-date list is linked below.
Join us
We welcome curious students and researchers who like asking why a calculation gives the number it does. If you enjoy method development, careful analysis, and large systems that resist easy answers, get in touch.
Projects in intermolecular interactions, excited states, and real-space bonding analysis.
Collaborations on SAPT, fragmentation methods, and quantum chemical topology.
Hands-on introductions to electronic-structure theory and modern quantum-chemistry codes.
Contact
The group's full name is Intermolecular Interactions and Electronic Excitations of Large Molecules — IIEELM for short. It captures the two threads that run through everything we do: the forces between molecules, and the way large molecules respond to light.
For prospective students, collaboration enquiries, or media, email is the fastest way to reach us.