Excited States, Catalysis & Biomolecules

Overview

Quantum Chemical Topology and IQA are not limited to ground-state molecules. We actively apply our methods to:

Excited-State Chemistry

Topological analysis of excited-state densities (natural transition orbitals, state-specific densities) reveals how electron rearrangement drives photochemical reactivity. IQA energy decomposition along excited-state reaction paths provides mechanistic insight inaccessible to MO-based approaches.

Homogeneous and Enzymatic Catalysis

IQA along reaction coordinates quantifies how the environment modulates the strengths of bonds being formed and broken. In enzymatic systems, QCT descriptors illuminate how the protein scaffold polarises and stabilises transition states.

Biomolecular Systems

We study hydrogen bond networks, halogen bonds, and π-stacking in DNA, proteins, and drug–receptor complexes using IQA and delocalization indices, complementing classical force-field analyses with a rigorous quantum mechanical perspective.

Collaborations

This line is developed in close collaboration with experimental and computational groups in Spain, the UK, France, Italy, Mexico, and Chile.