MD and DFT calculations of NMR parameters for structure characterization of solids
Dnr:
NAISS 2026/4-419
Type:
NAISS Small
Principal Investigator:
Baltzar Stevensson
Affiliation:
Stockholms universitet
Start Date:
2026-03-01
End Date:
2027-03-01
Primary Classification:
10403: Materials Chemistry
Webpage:
Allocation
- Centre Storage at NSC: 500 GiB
- Tetralith at NSC: 10 x 1000 core-h/month
Abstract
The resources will be used to improve the theoretical understanding of glasses and Cocrystals.
The overall objective is to develop new methods to characterize and refine structure using simulation and NMR. Ab initio modeling involving density functional theory (DFT) calculations and MD simulations will be performed to calculate NMR shift of various nuclides present in glasses.