Chemical Interpretation in High Pressure
Stefano Racciopi
Department of Chemistry, State University of New York at Buffalo, Buffalo, New York, USA
Jeudi 1er Février 2024, 12H00
Bibiothèque du LCT, Couloir 12-13, 4ème étage, Campus Pierre et Marie Curie
Chemical bonding and electronegativity are concepts so deeply-rooted in chemistry that it is almost shocking to remember that they are not quantum mechanical observables. Despite their elusive nature, these concepts play a crucial role in enhancing our understanding and predicting chemical reactions. However, quantifying these abstract notions can be challenging, especially when attempting to forecast behaviors beyond standard pressure and temperature conditions. Therefore, theorical models become necessary to support and guide the rationalization of these valuable, yet nebulous, concepts.
The study of chemical bonding encompasses various models, mostly separated - methodologically and historically - in two big families: Hilber-space-based and Quantum Chemical Topology-based. Similarly, the multitude of electronegativity scales proposed over the years is nearly countless. However, the diversity in approaches should not be viewed as a limitation. On the contrary, establishing connections between different definitions and engaging in multi-methodological investigations often yields insights greater than the sum of individual parts. Embracing this philosophy, I have dedicated my research career to uncovering links between different branches of chemical bonding and electronegativity theories, utilizing them to develop innovative theoretical models.
Currently, my focus is on adopting a multidisciplinary approach to explore both the periodic table and the bonding attitude of elements under non-ambient conditions, particularly at high pressure. Additionally, I am dedicated to enhancing the predictive power of algorithms for crystal structure searches. Through the pursuit of these objectives, I aim to formulate models that will lead future research in high-pressure chemistry.