Seminar Pr Vincent Robert

Pr Vincent Robert

Université de Strasbourg

Electronic Structures and Properties of Molecular and Extended Compounds: WaveFunctions Analysis

Different strategies can be followed to clarify electronic structures and to ultimately rationalize physical properties. Using wavefunction-based calculations and methods, we will exemplify some of our results on various systems ranging from molecular to extended compounds. The manipulation of model, effective and exact Hamiltonians offers a playground to examine synthetic systems (see Scheme 1), to analyze emerging properties (spinmerism) and to deliver original theoretical inspections (hysteresis behaviour) of electronic structures and properties for molecular and extended systems.

Scheme 1. Extending delocalization on various molecular systems

References
1. Roseiro, P.; Ben Amor, N.; Robert, V. Chem.Phys.Chem. 2022, 23, e202100801.
2. Roseiro, P.; Yalouz, S.; Brook, D. J. R.; Ben Amor, N.; Robert, V. Inorg. Chem. 2023, 62, 5737.
3. Roseiro, P.; Shah, A.; Yalouz, S.; Robert, V. Chem.Phys.Chem. 2024, e202400914.