The neural network based Δ-machine learning approach efficiently brings the DFT potential energy surface to the CCSD(T) quality: a case for the OH + CH3OH reaction
Author:
Affiliation:
1. School of Chemistry and Chemical Engineering & Chongqing Key Laboratory of Theoretical and Computational Chemistry, Chongqing University, Chongqing 401331, P. R. China
Abstract
Funder
Venture and Innovation Support Program for Chongqing Overseas Returnees
National Natural Science Foundation of China
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2023/CP/D3CP00665D
Reference109 articles.
1. Low Temperature Kinetics of the CH3OH + OH Reaction
2. A shock-tube investigation of the high-temperature oxidation of methanol
3. Comprehensive Mechanism for Methanol Oxidation
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5. Accelerated chemistry in the reaction between the hydroxyl radical and methanol at interstellar temperatures facilitated by tunnelling
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