Perttu Lantto, Ph.D.
Docent in Computational Molecular and Materials Physics
tel: +358 (0)294 48 1312
Researcher of the month (June 2013) of the Academy of Finland (in Finnish).
about the novel theory of optical detection of NMR published in
Physical Review Letters.
CSC newsflash about the normal halogen dependence of light atom shielding in mathyl halides (myös suomeksi).
CSC newsflash about the NMR parameters of graphene fragments (myös suomeksi).
Newsflash about the computational NMR research in the group published in finnish at CSC web pages and in the Digitoday web magazine.
CSC newsflash about computation of heavy nuclei chemical shifts with BPPT theory (myös suomeksi).
The research interests in computational work carried out in NMR research group are in first principles theory and computation of magnetic atomic and molecular properties with main emphasis on NMR tensors such as nuclear magnetic shielding, spin-spin coupling, and quadrupole coupling tensors. The research focuses on including both relativistic, (internal and external) thermal motion, and environmental effects into theoretical description of observed NMR spectral parameters of atoms and molecules. By combining both classical and semi-classical molecular (MM) and coarse-grained (CG) modeling with high-level quantum chemical (QC) calculations of electronic structure, the goal is to obtain atomistic level information about statistical and dynamical phenomena affecting NMR spectra and relaxation. The studied systems cover wide range from isolated atoms and molecules to pure isotropic gases (e.g. noble gases) and liquids (e.g. water) as well as complex liquids such as clathrates and liquid crystals (CG modeling) all the way to solid phases. Especially, combining the relativistic heavy atom NMR (e.g. Xe) with MM and CG methods provides grand challenges for the research.
Here is more information!
Finnish NMR Discussion Group (FiD)