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Mechanisms for Homogeneous Catalysis

Goddard, William A., III (2021) Mechanisms for Homogeneous Catalysis. In: Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile. Springer Series in Materials Science. No.284. Springer International Publishing , Cham, pp. 1219-1233. ISBN 978-3-030-18777-4. https://resolver.caltech.edu/CaltechAUTHORS:20210127-081452702

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Abstract

The Goddard group has been a leading force in developing new generations of organometallic catalysts, working with experimentalists like Brent Gunnoe, Jay Groves, Roy Periana, and Alan Goldman to design the ligands in advance of experiments, greatly accelerating the development of improved catalysts. In these studies, the Goddard group showed tremendous insight and intuition about reaction mechanisms combined with their deep understanding of how to include high levels of correlation and solvation in quantum mechanics [QM] calculations of complex reaction mechanisms in various solvents has been critical. Their predictions nearly always preceded the experiments, often eliminating many potential catalysts that would have to be much less active or selective, and were nearly always correct. Our only real mistake was waiting for the experimental confirmation before publishing. This made the theory easier to publish in good journals, but the result is that the experimental community does not have a way to judge the accuracy in advance of experimental validation.


Item Type:Book Section
Related URLs:
URLURL TypeDescription
https://doi.org/10.1007/978-3-030-18778-1_62DOIArticle
ORCID:
AuthorORCID
Goddard, William A., III0000-0003-0097-5716
Additional Information:© Springer Nature Switzerland AG 2021. First Online: 26 January 2021.
Other Numbering System:
Other Numbering System NameOther Numbering System ID
WAG1457
Series Name:Springer Series in Materials Science
Issue or Number:284
Record Number:CaltechAUTHORS:20210127-081452702
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20210127-081452702
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:107761
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:27 Jan 2021 19:50
Last Modified:06 Jun 2021 07:34

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