Exploring proton-coupled electron transfer at multiple scales

Research output: Contribution to journalArticlepeer-review

5 Scopus citations


The coupling of electron and proton transfer is critical for chemical and biological processes spanning a wide range of length and time scales and often occurring in complex environments. Thus, diverse modeling strategies, including analytical theories, quantum chemistry, molecular dynamics and kinetic modeling, are essential for a comprehensive understanding of such proton-coupled electron transfer reactions. Each of these computational methods provides one piece of the puzzle, and all these pieces must be viewed together to produce the full picture.

Original languageEnglish (US)
Pages (from-to)291-300
Number of pages10
JournalNature Computational Science
Issue number4
StatePublished - Apr 2023
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Computer Science (miscellaneous)
  • Computer Science Applications
  • Computer Networks and Communications


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