Spin Physics and Theoretical Spectroscopy

We carry out theoretical and computational studies related to modern magnetic resonance spectroscopies, including nuclear magnetic resonance (NMR), electron paramagnetic resonance (EPR), paramagnetic nuclear magnetic resonance (pNMR), nuclear magneto-optic spectroscopy (NMOS), as well as different spin hyperpolarisation techniques that are used to enhance the signals strength in all these methodologies. This is a versatile field of investigation due to the rich physical phenomenology involved in

1. first-principles (ab initio and density-functional theory) electronic structure theory of spin interactions in atoms, molecules and solids,
2. molecular dynamics simulations (at empirical, semi-empirical and first-principles levels) of atomic motion and
3. quantum dynamics of spin ensembles including both coherent and time-dependent incoherent (dissipative) interactions.

The work involves pen-and-paper theory, implementation of modelling and analysis methods to computer codes, and simulations carried out in high-performance computing facilities both locally, nationally and at the European level. Our group members have different backgrounds in physics, physical and theoretical chemistry, as well as engineering.

Research topics

• Theoretical spectroscopy

• Multiscale modelling: Molecular dynamics, quantum chemistry and spin dynamics

• Theory and computation of magneto-optic spectroscopy

• Hyperpolarisation by SABRE, SABRE-Relay, Hyper-CEST and SEOP

• NMR of materials

• Paramagnetic NMR

• Xenon NMR

• NV-centres

BSc/MSc thesis topic suggestions (2025-2026, in Finnish)

Group members