Several computational tools (MEP, QTAIM, NCIPlot index, ELF) combined with a continuous scrutinizing of the CSD/PDB databases are used to investigate noncovalent interactions.

A particular attention is given to σ and π-hole interactions involving elements from Groups 11 to 18 of the periodic table.

Representative publication in this topic:
A. Bauzá, I. Alkorta, J. Elguero, T. J. Mooibroek and A. Frontera. Spodium Bonds: Noncovalent Interactions Involving Group 12 Elements. Angew. Chem. Int. Ed. 2020, 59, 17482-17487.

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The energetic and geometric features of supramolecular complexes in solution (host-guest complexes) and in the solid state (X-ray synthons) are studied using high level ab initio and DFT calculations.

Representative publication in this topic:
S. Yu, P. Kumar, J. S. Ward, A. Frontera and K. Rissanen. A “nucleophilic” iodine in a halogen-bonded iodinium complex manifest an unprecedented I+•••Ag+ interaction. Chem, 2021, 7, 948–958.

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Supramolecular chemistry, especially molecular recognition and guest binding, is applied toward catalysis.
Unorthodox non-covalent interactions such as σ-hole interactions are used accelerate rate of reaction and/or allow highly selective reactions to occur.

Representative publication in this topic:
J. López-Andarias, A. Bauzá, N. Sakai, A. Frontera and S. Matile. Remote Control of Anion–π Catalysis on Fullerene-Centered Catalytic Triads. Angew. Chem. Int. Ed. 2018, 57, 10883-10887

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Utilization of theoretical tools (NICS, broken symmetry approach, DOS, PDOS, TD-DFT) to predict and rationalize the aromaticity of organic molecules, the ferro or antiferromagnetism of metal-coordination complexes and photoluminiscence in metal-organic frameworks.

Representative publication in this topic:
S. Roy, A. Dey, P. P. Ray, J. Ortega-Castro, A. Frontera and S. Chattopadhyay. Application of a novel 2D cadmium(II)-MOF in the formation of a photo-switch with a substantial on–off ratio. Chem. Commun., 2015,51, 12974-12976.

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