Seminar Pr Vincent Robert
6 June de 11:00 - 12:00
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.