An open-source framework for fast-yet-accurate calculation of quantum mechanical features-Reference-Cited by-同舟云学术

An open-source framework for fast-yet-accurate calculation of quantum mechanical features

Published:2022 Issue:17 Volume:24 Page:10599-10610
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Caldeweyher Eike¹^ORCID,Bauer Christoph¹^ORCID,Tehrani Ali Soltani¹^ORCID

Affiliation:

1. Data Science and Modelling, Pharmaceutical Sciences, R & D, AstraZeneca, Gothenburg, Sweden

Abstract

We present the open-source framework kallisto that enables the efficient and robust calculation of quantum mechanical features for atoms and molecules.

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

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