Machine learning-based correction for spin–orbit coupling effects in NMR chemical shift calculations-Reference-Cited by-同舟云学术

Machine learning-based correction for spin–orbit coupling effects in NMR chemical shift calculations

Published:2024 Issue: Volume: Page:
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Kleine Büning Julius B.¹^ORCID,Grimme Stefan¹^ORCID,Bursch Markus²^ORCID

Affiliation:

1. Mulliken Center for Theoretical Chemistry, Clausius Institute for Physical and Theoretical Chemistry, University of Bonn, Beringstr. 4, 53115 Bonn, Germany

2. Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany

Abstract

The relativistic spin–orbit contributions to 13C and 1H NMR chemical shifts in the vicinity of heavy atoms are computed using a novel Δ-machine learning approach at virtually no extra computational cost.

Funder

Fonds der Chemischen Industrie

Deutsche Forschungsgemeinschaft

Max-Planck-Gesellschaft

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2024/CP/D3CP05556F

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