The carbon (3 P) atom is a reactive species that, according to laboratory experiments and
theoretical calculations, condensates with interstellar ice components. This fact is of …

Tropolone, a 15-atom cyclic molecule, has received much interest both experimentally and
theoretically due to its H-transfer tunneling dynamics. An accurate theoretical description is …

We address the double hydrogen transfer (DHT) dynamics of the porphycene molecule, a
complex paradigmatic system in which the making and breaking of H-bonds in a highly …

The combination of transfer learning (TL) a low-level potential energy surface (PES) to a
higher level of electronic structure theory together with ring-polymer instanton (RPI) theory is …

We implemented a gradient-based algorithm for transition state search which uses Gaussian
process regression. Besides a description of the algorithm, we provide a method to find the …

Instanton theory provides a semiclassical approximation for computing quantum tunnelling
effects in complex molecular systems. It is typically applied to proton-transfer reactions for …

Understanding the dynamics of proton transfer along low-barrier hydrogen bonds remains
an outstanding challenge of great fundamental and practical interest, reflecting the central …

We simulate two recent matrix‐isolation experiments at cryogenic temperatures, in which a
nitrene undergoes spin crossover from its triplet state to a singlet state via quantum …

Ab initio instanton rate theory is a computational method for rigorously including tunnelling
effects into the calculations of chemical reaction rates based on a potential-energy surface …

Hydroxylamine, NH2OH, is one of the already detected interstellar molecules with the
highest prebiotic potential. Yet, the abundance of this molecule found by astronomical …