We are the Theoretical and Computational Chemistry group at the University of Oviedo, Spain. We develop orbital-invariant methodologies to understand chemical bonding through Quantum Chemical Topology (QCT), with applications ranging from catalysis and excited states to biomolecules and AI-assisted chemistry.
We use QCT—including QTAIM and IQA—to rigorously partition molecular energies and electron densities, providing physically meaningful descriptors of chemical bonding.
Statistics of the electron distribution in real space underpin our bond indices, delocalization measures, and non-covalent interaction descriptors.
We develop new topological tools and increasingly combine them with machine learning and neural network potentials to tackle complex chemical systems.