Biomacromolecule-Assisted Screening for Reaction Discovery and Catalyst Optimization.
Sign Up to like & getrecommendations! Published in 2022 at "Chemical reviews"
DOI: 10.1021/acs.chemrev.2c00213
Abstract: Reaction discovery and catalyst screening lie at the heart of synthetic organic chemistry. While there are efforts at de novo catalyst design using computation/artificial intelligence, at its core, synthetic chemistry is an experimental science. This… read more here.
Keywords: reaction discovery; biomacromolecule assisted; chemistry; assisted screening ... See more keywords
Unimolecular Reaction Pathways of a γ-Ketohydroperoxide from Combined Application of Automated Reaction Discovery Methods.
Sign Up to like & getrecommendations! Published in 2018 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.7b11009
Abstract: Ketohydroperoxides are important in liquid-phase autoxidation and in gas-phase partial oxidation and pre-ignition chemistry, but because of their low concentration, instability, and various analytical chemistry limitations, it has been challenging to experimentally determine their reactivity,… read more here.
Keywords: chemistry; reaction; reaction discovery; combined application ... See more keywords
Toward Ab Initio Reaction Discovery Using the Artificial Force Induced Reaction Method.
Sign Up to like & getrecommendations! Published in 2022 at "Annual review of physical chemistry"
DOI: 10.1146/annurev-physchem-102822-101025
Abstract: Predicting the whole process of a chemical reaction while solving kinetic equations presents an opportunity to realize an on-the-fly kinetic simulation that directly discovers chemical reactions with their product yields. Such a simulation avoids the… read more here.
Keywords: reaction; chemistry; reaction discovery; method ... See more keywords