Deciphering the Phillips Catalyst by Orbital Analysis and Supervised Machine Learning from Cr Pre-edge XANES of Molecular Libraries
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Title
Deciphering the Phillips Catalyst by Orbital Analysis and Supervised Machine Learning from Cr Pre-edge XANES of Molecular Libraries
Authors
Keywords
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Journal
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume 143, Issue 19, Pages 7326-7341
Publisher
American Chemical Society (ACS)
Online
2021-05-12
DOI
10.1021/jacs.0c10791
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- (2014) Jesper J. H. B. Sattler et al. CHEMICAL REVIEWS
- Proton transfers are key elementary steps in ethylene polymerization on isolated chromium(III) silicates
- (2014) M. F. Delley et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Siloxide Complexes of Chromium(II), Manganese(II), Cobalt(II), and Chromium(III) Incorporating Potassium(I)
- (2014) Sonja N. König et al. ZEITSCHRIFT FUR NATURFORSCHUNG SECTION B-A JOURNAL OF CHEMICAL SCIENCES
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- (2013) Silvia Bordiga et al. CHEMICAL REVIEWS
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- (2008) Cori A. Demmelmaier et al. Journal of Physical Chemistry C
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