Ontology highlight
ABSTRACT:
SUBMITTER: Paruzzo FM
PROVIDER: S-EPMC6206069 | biostudies-literature | 2018 Oct
REPOSITORIES: biostudies-literature
Nature communications 20181029 1
Due to their strong dependence on local atonic environments, NMR chemical shifts are among the most powerful tools for strucutre elucidation of powdered solids or amorphous materials. Unfortunately, using them for structure determination depends on the ability to calculate them, which comes at the cost of high accuracy first-principles calculations. Machine learning has recently emerged as a way to overcome the need for quantum chemical calculations, but for chemical shifts in solids it is hind ...[more]