Physical and Theoretical Chemistry

Electronic Structure and Chemical Bonding

Additional sessions will consider bonding descriptors that move beyond localized orbital pictures, including electron localization functions, energy decomposition analyses, bond orders, and quantum theory of atoms in molecules applied to multi-reference systems. Presentations may address spin-state energetics in transition-metal and lanthanide complexes, Jahn–Teller distortions, aromaticity in unusual rings, and the electronic structure of biradicals and open-shell species. The interpretation of core-level and valence spectra through first-principles calculation will receive attention, as will the influence of relativistic effects on heavy-element chemistry. Discussion will extend to charge transfer at donor–acceptor junctions, exciton binding in molecular aggregates, and the origins of magnetic coupling in single-molecule magnets. Emerging density-based and wavefunction-based tools for characterizing chemical bonds in solids, surfaces, and disordered materials will also be presented, with emphasis on validation against spectroscopic and diffraction data.