Computational modelling helps in analysis of experimental NMR spectroscopy data and provides microscopic information about the sample. This is very challenging for demanding NMR parameters, especially when thermal effects are included for large molecular systems. The project carried out in NMR Research Unit (NMRU) of University of Oulu will combine electronic structure methods with molecular simulations using modern machine learning potentials to explain experimental NMR observations. Developed general modelling approaches are applicable for materials science studies of great variety. In close collaboration with experimental work carried out in NMRU and in international research groups methods are applied to modern materials, such as porous liquids and solids, Xe molecular cage -sensors as well as carbon nanosystems. The obtained otherwise unattainable information about the materials helps in their design for applications. e.g. in gas storage and separation as well as biosensors.

2023

2027