Academy of Finland
Funding decision
Name Lantto, Perttu
Organisation OY
Project title
Magneto-Optic and Magnetic Resonance Modelling in Extended Systems: MOMRMES
Decision No. 285666
Decision date 11.06.2015
Funding period 01.09.2015 - 31.08.2019
Funding 517 869
WebFOCUS Report
Project description
In the project we have used and developed new first principles modelling methods to study NMR and EPR spectroscopic parameters for dia- and paramagnetic materials. By combining them with Monte Carlo and molecular dynamics simulations we have been able to explain many experimental phenomena at microscopic level. The studied materials consists of graphenes, fullerenes, rare earth elements and bismuth containing molecules and their crystals, as well as new cavity molecules and materials in liquid and solid states for gas capture and separation. Together with the experimental work, the project has produced versatile, otherwise unattainable, new information about the electronic and atomistic structures as well as properties of the studied materials.