Aerosols profoundly influence humanhealth, air quality and climate. However, their contribution to radiativeforcing remains highly uncertain. Furthermore, atmospheric models relying ongas- and aqueous-phase chemistry cannot explain the high concentrations ofparticulate matter during haze events in densely populated regions, revealinggaps in the current understanding of the mechanisms driving aerosol formationand their influence on atmospheric chemistry. To this end, multiphasechemistry, whose investigation is quite complicated, needs to be considered.Experimental outcomes are difficult to interpret since they are tuned by matrixeffects, and hence they are hardly portable into atmospheric models.

This research topic aims at deepeningthe understanding of multiphase chemical processes by exploiting computationalquantum chemistry. The interaction of trace gases, particularly volatileorganic compounds and polycyclic aromatic hydrocarbons, with solid substrateswill be simulated, obtaining adsorption energies and desorption rates requiredfor modeling gas uptake and gas-particle partitioning. The reactivity ofadsorbed species will be investigated with the aim of elucidating reactionmechanisms and their chemical kinetics.

Theoutcomes of the research will provide insights into multiphase processes at themolecular level and will produce quantitative data for atmospheric models, thusimproving the ability to predict atmospheric changes.

Basic knowledge in thermodynamics,spectroscopy, chemical kinetics, and quantum chemistry.

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The scientific activity of the STARKgroup at SNS aims at the development and application oftheoretical-computational methodologies for structural and spectroscopiccharacterization and the study of chemical reactivity and kinetics of molecularsystems. The group has access to the high-performance computing facilities ofthe Village Cluster, equipped 100+ servers, 3000+ CPUs and 300 TB of storage.

The team includes: - Nicola Tasinato (Associateprofessor) - Daniela Alvarado Jiménez (PhD) - Muhamad Atif (PhD) - Ayda Badri (PhD) - Clelia Barboro (PhD) -Pietro Maria Curzietti (PhD) -Rossella Di Giovanni (PhD) - Nadjib Rais (Post-doc) - Zoi Salta (Researcher) - Aafia Sehar (PhD)

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