Auto-QChem: an automated workflow for the generation and storage of DFT calculations for organic molecules-Reference-Cited by-同舟云学术

Auto-QChem: an automated workflow for the generation and storage of DFT calculations for organic molecules

Published:2022 Issue:6 Volume:7 Page:1276-1284
ISSN:2058-9883
Container-title:Reaction Chemistry & Engineering
language:en
Short-container-title:React. Chem. Eng.

Author:

Żurański Andrzej M.¹^ORCID,Wang Jason Y.¹²^ORCID,Shields Benjamin J.¹³^ORCID,Doyle Abigail G.¹²^ORCID

Affiliation:

1. Department of Chemistry, Princeton University, Princeton, NJ 08544, USA

2. Department of Chemistry & Biochemistry, University of California, Los Angeles, Los Angeles, CA 90095, USA

3. Bristol Myers Squibb, Cambridge, MA 02142, USA

Abstract

This perspective describes Auto-QChem, an automatic, high-throughput and end-to-end DFT calculation workflow that computes chemical descriptors for organic molecules.

Funder

National Institute of General Medical Sciences

National Science Foundation

Bristol-Myers Squibb

Princeton University

Publisher

Royal Society of Chemistry (RSC)

Subject

Fluid Flow and Transfer Processes,Process Chemistry and Technology,Chemical Engineering (miscellaneous),Chemistry (miscellaneous),Catalysis

Link

http://pubs.rsc.org/en/content/articlepdf/2022/RE/D2RE00030J

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