Research Lines

We apply our topological methods to problems in excited-state chemistry, homogeneous and enzymatic catalysis, and the study of biomolecular systems, providing unique mechanistic insight into complex chemical processes.

The Interacting Quantum Atoms energy partition provides a fully quantum mechanical, orbital-invariant decomposition of molecular energies into intra-atomic and inter-atomic contributions, enabling a detailed understanding of chemical bonding.

We integrate quantum chemical topology with machine learning to build physically motivated neural network interatomic potentials and to accelerate the discovery of new chemical bonding descriptors.

We use and develop the mathematical framework of Quantum Chemical Topology (QCT), including the Quantum Theory of Atoms in Molecules (QTAIM), to analyse electron densities and provide chemically meaningful partitioning of molecular properties.

We develop descriptors of electron correlation based on the statistical analysis of electron populations in real-space basins, connecting quantum chemical topology to the physics of electron–electron interaction.