The release in the atmosphere of greenhouse gases (GHGs) and ozone depleting substances (ODSs), mainly produced by anthropogenic activities, is the driving force of global climate change. To understand their impacts and eventually plan mitigation actions, different chemical and physical information relevant to their atmospheric chemistry needs to be determined. On the one side, spectroscopic data, very notably in the infrared region, are required for the interpretation of observational measurements carried out through remote sensing techniques, but also to quantify the radiative forcing of GHGs. On the other side, their atmospheric fate needs to be explicitly characterized, to identify possible harmful degradation products, atmospheric sinks, and ultimately atmospheric lifetimes. The spectroscopic characterization, as well as the determination of chemical reaction rate coefficients and product yields, have traditionally been achieved by laboratory experiments. This, however, is a formidable task, very resource demanding and time-consuming, mainly because of the complexity of the experimental techniques (especially when unstable species are present), the number and variety of molecules involved, and the plethora of chemical processes that take place in different atmospheric environments. For those reasons, theoretical and computational quantum chemistry has become an essential tool in the investigation of topics related to atmospheric chemistry in the last years. In that context, the project aims at developing and applying computational protocols for the determination of spectroscopic properties of GHGs and ODSs, and the understanding of their loss processes. To become effective, the accuracy reached by the applied computational strategies needs to compete with that of the most refined experimental techniques. This ideally means accuracies within 1 cm-1 for vibrational frequencies, 1 kcal mol-1 (at least) for reaction enthalpies and a factor of 2 for rate coefficients. State-of-the-art computations are carried out to investigate the atmospheric gas- and heterogeneous-phase degradation mechanisms and reaction pathways of volatile organic molecules, thus allowing the identification of reaction products and intermediates, from which the corresponding thermochemistry and chemical kinetics can be derived. The outcomes of the research are expected to give insight into the atmospheric degradation mechanisms of the targeted species, and to fill the existing gaps of knowledge concerning rate coefficients of reactions with main atmospheric oxidants. Hence, it is expected that the results will provide new data for improving the atmospheric modelling of those chemical species and for evaluating direct and indirect effects on climate and air quality.

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

The research activity is carried out at the SMART Laboratory (https://smart.Sns.It/) of Scuola Normale Superiore. The SmartLab is dedicated to the development of advanced theoretical models for computational chemistry, their implementation in a number crunching simulation software and application to several chemical issues, with particular emphasis on environmental sciences and astrochemistry/astrobiology. The Laboratory has extensive facilities for developing software and running large-scale atomistic simulations and it manages the Avogadro Computational Cluster. This is equipped with more than 100 servers and 3000 CPUs and with storage with up to 300 TB of raw space for long term conservation of data. The cluster also includes three fat nodes with a high number of dedicated cores (80, 160 and 240, respectively) and massive amounts of RAM (from 4 to 6 TB), ideal for running high demanding calculations completely in memory. Several compilers, libraries and calculations suites are installed and maintained both open source or licensed. SMART also hosts an immersive virtual reality (IVR) laboratory equipped with powerful graphic workstations and last-generation IVR hardware and an immersive CAVE3D theater equipped with Optitrack IR sensors. While the SMART laboratory provides the required infrastructure for the theoretical and computational researches, laboratory experiments can be carried out thanks to ongoing collaborations.The team comprises:- Vincenzo Barone (Full professor)- Nicola Tasinato (Associate professor)- Zoi Salta (Post Doc, SNS)- Carmen Baiano (PhD)- Rais Nadjib (PhD)- Gianluca Rinaldi (PhD)- Sandra Monica Vieira Pinto (PhD)