A Comprehensive Discovery Platform for Organophosphorus Ligands for Catalysis
Published 2022 View Full Article
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Title
A Comprehensive Discovery Platform for Organophosphorus Ligands for Catalysis
Authors
Keywords
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Journal
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume 144, Issue 3, Pages 1205-1217
Publisher
American Chemical Society (ACS)
Online
2022-01-13
DOI
10.1021/jacs.1c09718
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- (2013) Anubhav Jain et al. APL Materials
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