An open-source framework for fast-yet-accurate calculation of quantum mechanical features
Author:
Affiliation:
1. Data Science and Modelling, Pharmaceutical Sciences, R & D, AstraZeneca, Gothenburg, Sweden
Abstract
Funder
AstraZeneca
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/D2CP01165D
Reference81 articles.
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2. Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications
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4. Extended tight‐binding quantum chemistry methods
5. Machine learning for molecular and materials science
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