Condensed phase particles and aerosols play a fundamental role in the atmosphere, however, our understanding of their impact on atmospheric chemistry and physics, as well as on climate, is hampered by the limited knowledge on their formation mechanisms, chemical composition and morphology and their evolution. While current laboratory studies are performed using reaction-chambers, the obtained experimental outcomes are of difficult interpretation and do not provide access to the full mechanistic details required to develop predictive models. Given these premises, the research topic aims at investigating the atmospheric reactivity taking place on the surface or within aerosol particles by using state-of-the-art computational strategies based on quantum-chemical or hybrid quantum-chemical/molecular-mechanics methods. From the determined reaction mechanisms, thermochemical data are evaluated and used to predict kinetic rate constants. Attention will be given to reactions of atmospheric radicals, non-radical oxidants, organic accretion reactions, other type of reactions such as hydrolysis and nucleophilic substitutions, and eventually photochemical reactions. The outcomes of the research are expected to provide the scientific community with atomistic details of environmentally relevant reaction mechanisms, and their accurate thermochemical and kinetic data capable of explaining real-world measurements and needed for predictive modeling.

Basic knowledge in Thermochemistry, spectroscopy, chemical kinetics, electronic structure and quantum chemistry.

The research will be carried out in the STARK group (https://www.sns.it/en/stark-spectroscopy-thermochemistry-and-reaction-kinetics) at Scuola Normale Superiore. The group activity focuses on the development and application of theoretical-computational methods for the structural and spectroscopic characterization and the study of chemical reactivity and kinetics of molecular systems in the gas or condensed phase. The group manages the Village Cluster that includes nodes with 80-240 cores and 4-6 TB of RAM. Team STARK:- Nicola Tasinato (Associate professor)- Daniela Alvarado Jimenez (PhD)- Pietro Maria Curzietti (PhD)- Nadjib Rais (PhD)- Gianluca Rinaldi (PhD) - Zoi Salta (Researcher)