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- W4308537049 abstract "Proton transfer is ubiquitous in many fundamental chemical and biological processes, and the ability to modulate and control the proton transfer rate would have a major impact on numerous quantum technological advances. One possibility to modulate the reaction rate of proton transfer processes is given by exploiting the strong light-matter coupling of chemical systems inside optical or nanoplasmonic cavities. In this work, we investigate the proton transfer reactions in the prototype malonaldehyde and Z-3-amino-propenal (aminopropenal) molecules using different quantum electrodynamics methods, in particular quantum electrodynamics coupled cluster theory (QED-CC) and quantum electrodynamical density functional theory (QEDFT). Depending on the cavity mode polarization direction, we show that the optical cavity can increase the reaction energy barrier by 10--20$%$ or decrease the reaction barrier by $sim$5$%$. By using first principles methods, this work establishes strong light-matter coupling as a viable and practical route to alter and catalyze proton transfer reactions." @default.
- W4308537049 created "2022-11-12" @default.
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- W4308537049 date "2021-12-03" @default.
- W4308537049 modified "2023-09-27" @default.
- W4308537049 title "Cavity-Modulated Proton Transfer Reactions" @default.
- W4308537049 doi "https://doi.org/10.48550/arxiv.2112.02138" @default.
- W4308537049 hasPublicationYear "2021" @default.
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