Frontiers of Materials NMR
Strategic research project of the University of Oulu
Focus institute: Kvantum
The project is located at the NMR Research Unit, in the Faculty of Science. We develop experimental, theoretical and computational research methods based on magnetic resonance phenomena and apply those methods to topical problems in molecular and materials sciences. Our particular strength is in the tight connection between state-of-the-art measurements and calculations. The topics in this project are ultrafast multidimensional Laplace NMR, in which spatial encoding is used to correlate dynamic properties such as T1/2 relaxation times and molecular diffusion, to achieve unforeseen speed and applications potential in the chemical resolution and dynamics in macromolecular systems; nuclear magneto-optic spectroscopy, where we aim at combining nuclear site-specific information similar to but also adding to that of NMR, with a potentially much higher sensitivity due to optical detection of the changes in the polarisation state of light travelling through a nuclear spin-polarised sample; theory of paramagnetic NMR, in which we develop quantum-chemical methodology for the NMR parameters (nuclear shielding, spin-spin coupling and relaxation times) of electronically open-shell molecules and materials and computational NMR of materials systems, where we develop and apply molecular modelling (quantum chemistry and molecular simulation) to assign, analyse and predict the NMR spectral parameters of complex materials.