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- W788427216 endingPage "8871" @default.
- W788427216 startingPage "8860" @default.
- W788427216 abstract "Proton-coupled electron transfer (PCET) is ubiquitous throughout chemistry and biology. This Perspective discusses recent advances and current challenges in the field of PCET, with an emphasis on the role of theory and computation. The fundamental theoretical concepts are summarized, and expressions for rate constants and kinetic isotope effects are provided. Computational methods for calculating reduction potentials and pKa's for molecular electrocatalysts, as well as insights into linear correlations and non-innocent ligands, are also described. In addition, computational methods for simulating the nonadiabatic dynamics of photoexcited PCET are discussed. Representative applications to PCET in solution, proteins, electrochemistry, and photoinduced processes are presented, highlighting the interplay between theoretical and experimental studies. The current challenges and suggested future directions are outlined for each type of application, concluding with an overall view to the future." @default.
- W788427216 created "2016-06-24" @default.
- W788427216 creator A5041302371 @default.
- W788427216 date "2015-07-07" @default.
- W788427216 modified "2023-10-16" @default.
- W788427216 title "Proton-Coupled Electron Transfer: Moving Together and Charging Forward" @default.
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