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Chaudhuri S, Hedström S, Méndez-Hernández DD, et al. Electron Transfer Assisted by Vibronic Coupling from Multiple Modes. J Chem Theory Comput. 2017;13(12):6000-6009doi: 10.1021/acs.jctc.7b00513.
Chaudhuri, S., Hedström, S., Méndez-Hernández, D. D., Hendrickson, H. P., Jung, K. A., Ho, J., & Batista, V. S. (2017). Electron Transfer Assisted by Vibronic Coupling from Multiple Modes. Journal of chemical theory and computation, 13(12), 6000-6009. https://doi.org/10.1021/acs.jctc.7b00513
Chaudhuri, Subhajyoti, et al. "Electron Transfer Assisted by Vibronic Coupling from Multiple Modes." Journal of chemical theory and computation vol. 13,12 (2017): 6000-6009. doi: https://doi.org/10.1021/acs.jctc.7b00513
Chaudhuri S, Hedström S, Méndez-Hernández DD, Hendrickson HP, Jung KA, Ho J, Batista VS. Electron Transfer Assisted by Vibronic Coupling from Multiple Modes. J Chem Theory Comput. 2017 Dec 12;13(12):6000-6009. doi: 10.1021/acs.jctc.7b00513. Epub 2017 Nov 28. PMID: 29095611.
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J Chem Theory Comput. 2017 Dec 12;13(12):6000-6009. doi: 10.1021/acs.jctc.7b00513. Epub 2017 Nov 28.

Electron Transfer Assisted by Vibronic Coupling from Multiple Modes.

Journal of chemical theory and computation

Subhajyoti Chaudhuri, Svante Hedström, Dalvin D Méndez-Hernández, Heidi P Hendrickson, Kenneth A Jung, Junming Ho, Victor S Batista

Affiliations

  1. Yale Energy Sciences Institute and Department of Chemistry, Yale University , New Haven, Connecticut 06520-8107, United States.
  2. Department of Physics, Stockholm University, Albanova University Center , 10691 Stockholm, Sweden.
  3. Departamento de Química, Universidad de Puerto Rico en Cayey , Cayey, Puerto Rico 00736, United States.
  4. School of Chemistry, University of New South Wales , Sydney, New South Wales 2052, Australia.

PMID: 29095611 DOI: 10.1021/acs.jctc.7b00513

Abstract

Understanding the effect of vibronic coupling on electron transfer (ET) rates is a challenge common to a wide range of applications, from electrochemical synthesis and catalysis to biochemical reactions and solar energy conversion. The Marcus-Jortner-Levich (MJL) theory offers a model of ET rates based on a simple analytic expression with a few adjustable parameters. However, the MJL equation in conjunction with density functional theory (DFT) has yet to be established as a predictive first-principles methodology. A framework is presented for calculating transfer rates modulated by molecular vibrations, that circumvents the steep computational cost which has previously necessitated approximations such as condensing the vibrational manifold into a single empirical frequency. Our DFT-MJL approach provides robust and accurate predictions of ET rates spanning over 4 orders of magnitude in the 10

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