Title:	MD and DFT calculations of NMR parameters for structure characterization of solids
DNr:	NAISS 2026/4-419
Project Type:	NAISS Small
Principal Investigator:	Baltzar Stevensson <baltzar.stevensson@su.se>
Affiliation:	Stockholms universitet
Duration:	2026-03-01 – 2027-03-01
Classification:	10403
Homepage:	https://www.su.se/profiles/b/baltzar
Keywords:

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.