Atomistic Modelling of Prebiotic Astrochemistry: HCN Reactivity on Silicates and Spectroscopic Probes of Molecular Precursors

Abstract

This thesis consists of a compendium of publications addressing some astrochemical and prebiotic problems from an atomistic perspective. Periodic simulations are performed to explore the morphology of cosmic silicaceous surfaces and their catalytic activity towards the prebiotic oligomerization of HCN, and state-of-the-art techniques are adopted to model spectroscopic properties of biomolecular precursors to interpret experimental data. The mechanisms and kinetics of the surface-catalysed HCN oligomerization provide insights into the astrophysical contexts in which the reaction occurs, driven by the need for thermal energy and small quantities of water, as observed in evolved rocky astronomical bodies. High-resolution infrared and electronic circular dichroism spectra deconvolutions provide accurate signal-structure assignments and unveil the physico-chemical phenomena involved at a molecular level. These results contribute to the current knowledge of the role of cosmic silicates towards chemical evolution and how natural electromagnetic fields have shaped the molecular inventory of the primordial Earth.

Date of Award	23 Feb 2026
Original language	English
Awarding Institution	Universitat Autònoma de Barcelona (UAB)
Supervisor	Marta Corno (Director) & Albert Rimola Gibert (Director)