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Role of Microsolvation and Quantum Effects in the Accurate Prediction of Kinetic Isotope Effects: The Case of Hydrogen Atom Abstraction in Ethanol by Atomic Hydrogen in Aqueous Solution.
J Chem Theory Comput. 2020 Feb 11;16(2):847-859. doi: 10.1021/acs.jctc.9b00774. Epub 2020 Jan 21.
J Chem Theory Comput. 2020.
PMID: 31904954
Free PMC article.
Can Alkaline Hydrolysis of γ-HCH Serve as a Model Reaction to Study Its Aerobic Enzymatic Dehydrochlorination by LinA?
Kannath S, Adamczyk P, Wu L, Richnow HH, Dybala-Defratyka A.
Kannath S, et al.
Int J Mol Sci. 2019 Nov 26;20(23):5955. doi: 10.3390/ijms20235955.
Int J Mol Sci. 2019.
PMID: 31779285
Free PMC article.
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