Nuclear magnetic resonance (NMR) is a leading tool for investigating the microscopic structure and dynamics of matter. Hyperpolarisation methods improve its sensitivity by orders of magnitude and make it possible to detect very low concentrations of substances and carry out precise fundamental physics experiments. This project investigates computationally the details of hyperpolarisation processes, including the effects of energy dissipation, speeds of the chemical reactions and flexibility of the molecules involved, solvent environment, as well as temperature and pressure. The work is done in the NMR Research Unit of the University of Oulu, by combining models for atomic motion, electronic structure and spin dynamics, in a novel multiscale computational spectroscopy approach. The goal is to enhance NMR hyperpolarisation methods and to suggest new experiments, and eventually to contribute to improved chemical analysis in materials research and health services, as well as to world view.

2024

2028