A. Thermal stability via ab initio molecular dynamics Molecular dynamics enables the simulation of atomic-scale events on a very fine time-scale, allowing for the study of rapid events like amine-detachment, at finite temperatures. In classical molecular dynamics, a force field typically represents a single potential energy surface, often the ground state, as a result of the Born-Oppenheimer approximation . However, in cases involving excited states, chemical reactions, or when a more precise representation is required, electronic behavior can be derived from first principles using a quantum mechanical approach, such as density functional theory, leading to what is known as ab initio molecular dynamics (AIMD) . Ab initio quantum mechanical and chemical techniques can be employed to dynamically calculate the potential energy of a system, particularly for conformations within a trajectory. These calculations, while potentially utilizing various approximations, are grounded in theoretical principles rather than empirical fitting. Ab initio computations yield extensive data that goes beyond what can be obtained through empirical methods, including information on electronic state densities and other electronic properties. Notably, one of the key advantages of employing ab initio methods is their capacity to investigate reactions involving the breaking or formation of covalent bonds, encompassing multiple electronic states. With recent advances in (AIMD) simulations and high performance computing systems , and the Car-Parrinello molecular dynamics (CPMD) framework specifically, it is possible to study the dynamics of amine detachment.