Academy of Finland
Funding decision
 
Name Lantto, Perttu
Organisation OY
Project title
Dynamic NMR modeling
Decision No. 255641
Decision date 09.05.2011
Funding period 01.08.2011 - 09.12.2013
Funding 104 471
WebFOCUS Report
Project description
Nuclear magnetic resonance (NMR) spectroscopy of guest atoms and molecules is utilized in studies of different phases of medium as well as physical properties of nanostructured host materials. The method is capable to produce new versatile structural and dynamical microscopic information that is not attainable by other experimental methods. Until now, only static NMR spectral parameters for static structures are computed by quantum chemistry (QC) and also the first principles NMR theory of relaxation is lacking. These are the major limitations preventing theoretical clarification of several unexplained experimental findings. In this work, the experimentally observed NMR parameters in different porous nanostructured materials and the temperature and density dependence of the NMR parameters as well as NMR relaxation mechanisms of noble gases and small molecules in different phases of solvent, are modelled by theoretical computational methods from first principles.