NMR Theory and Computation - Group Vaara
The Vaara group works in the theory of magnetic resonance, with expert methodological knowledge in theoretical chemistry and computational molecular physics. The principal contributions and ongoing work are in
- relativistic, rovibrational and solvation contributions to NMR parameters
- the NMR parameters of noble gases
- the shielding tensors, chemical shifts and spin relaxation in paramagnetic NMR
- nuclear magneto-optic phenomena
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, with particular interest in the above aspects.
CPU-intensive computational research is carried out mainly using the facilities of the national supercomputer centre. Local Linux clusters belonging to the Finnish Grid and Cloud Infrastructure are used for high-throughput production calculations.
Group members:
- Prof. Juha Vaara, PI
- Dr. Akseli Mansikkmäki, postdoc
- MSc. Ari Pyykkönen, PhD student
- MSc. Megha Mohan, PhD student (jointly with the Oulu experimental NMR group)
Contact:
Juha Vaara
NMR Theory and Computation
P.O.Box 3000
FI-90014 University of Oulu
Finland
tel. +358-40-196 6658
juha.vaara(a)iki.fi
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