ISOCOSMOS · Assembling the Cosmic Puzzle: Theoretical Insights into the Detectability of Molecular Isomers in Space

The advent of modern space instruments and ground based radio telescopes for ice and gas-phase molecular detections has brought astrochemistry into a golden age. In just the last five years, more than 30% of all known interstellar molecules have been detected—a staggering figure for a field with a history of several decades. Along with the numbers, the chemical complexity has also grown to complex organics and aromatic molecules. However, this rapid expansion presents critical challenges for understanding interstellar chemical complexity. The most pressing of these is the increasing number of detected isomers, molecules that share the same molecular formula but differ in their structure. Predicting their abundance in the interstellar medium, a highly non-equilibrium environment, is particularly important for the interpretation of molecular inventories derived from radio astronomy.The project ISOCOSMOS aims to tackle interstellar isomerism from a theoretical approach closely connected with observations. Building on my previous experience in machine learning, ab-initio calculations, and kinetic models, I aim to predict, explain, and leverage isomeric ratios in astrophysical environments. In particular ISOCOSMOS will explore the largest laboratory in the Universe, the Taurus Molecular Cloud. ISOCOSMOS will lift current limitations in the interpretation of astrochemical observations and pave the way for a new era, guiding future discoveries and establishing better constraints on the molecular inventory of the interstellar medium, and will contribute to understand the role of isomerism in the emergence of complex, possibly prebiotic, interstellar molecules. With its interdisciplinary approach, the tools and databases developed by ISOCOSMOS will support advancements in other fields, such as atmospheric and environmental chemistry, underscoring the broad applicability of my theoretical research.