Improving IDP theoretical chemical shift accuracy and efficiency through a combined MD/ADMA/DFT and machine learning approach
Author:
Affiliation:
1. Faculty of Pharmacy in Hradec Králové, Charles University, Akademika Heyrovského 1203/8, 500 05 Hradec Králové, Czech Republic
2. Department of Chemistry, Faculty of Science, Masaryk University, Kotlářská 267/2, 611 37 Brno, Czech Republic
Abstract
Funder
Grantová Agentura České Republiky
Ministerstvo Školství, Mládeže a Tělovýchovy
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2022/CP/D2CP01638A
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