Our research interest is focused to shed light on the unusual bonding situations and reactivity present in different sort of molecular systems, including materials, molecular recognition (host-guest systems), and self-assembly processes, and transition metal complexes. In this way, both (i) electronic structure calculations and (ii) molecular dynamics simulations are regularly employed. Among the employed analyses, energy decomposition (ETS-NOCV, DFT-SAPT, DLPNO-CCSD (T) -LED, GKS-EDA), charge displacement, core electron binding energy (CEBE), topological (QTAIM, ELF, NCI, ACID), magnetic response, and binding free energies can be highlighted.
Line 1 – Unusual covalent and non-covalent interactions
The focus of this research line is to elucidate the physical nature of covalent interactions with unusual bonding situations as well as the non-covalent interactions, which are central in supramolecular systems, regulating highly specific recognition, transport, and regulatory mechanisms. Biological and chemical processes are both orchestrated by a complicated interplay between covalent and non-covalent interactions.