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Solvation Induction of Free Energy Barriers of Decarboxylation Reactions in Aqueous Solution from Dual-Level QM/MM Simulations.

JACS Au

Zhou S, Wang Y, Gao J.
PMID: 34467287
JACS Au. 2021 Jan 19;1(2):233-244. doi: 10.1021/jacsau.0c00110. eCollection 2021 Feb 22.

Carbon dioxide capture, corresponding to the recombination process of decarboxylation reactions of organic acids, is typically barrierless in the gas phase and has a relatively low barrier in aprotic solvents. However, these processes often encounter significant solvent-reorganization-induced barriers in...

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Zhou S, Wang Y, Gao J. Solvation Induction of Free Energy Barriers of Decarboxylation Reactions in Aqueous Solution from Dual-Level QM/MM Simulations. JACS Au. 2021;1(2):233-244doi: 10.1021/jacsau.0c00110.
Zhou, S., Wang, Y., & Gao, J. (2021). Solvation Induction of Free Energy Barriers of Decarboxylation Reactions in Aqueous Solution from Dual-Level QM/MM Simulations. JACS Au, 1(2), 233-244. https://doi.org/10.1021/jacsau.0c00110
Zhou, Shaoyuan, et al. "Solvation Induction of Free Energy Barriers of Decarboxylation Reactions in Aqueous Solution from Dual-Level QM/MM Simulations." JACS Au vol. 1,2 (2021): 233-244. doi: https://doi.org/10.1021/jacsau.0c00110
Zhou S, Wang Y, Gao J. Solvation Induction of Free Energy Barriers of Decarboxylation Reactions in Aqueous Solution from Dual-Level QM/MM Simulations. JACS Au. 2021 Jan 19;1(2):233-244. doi: 10.1021/jacsau.0c00110. eCollection 2021 Feb 22. PMID: 34467287; PMCID: PMC8395672.
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