Exploring proton-coupled electron transfer at multiple scales

Proton-coupled electron transfer occurs at a variety of length and time scales and often in complex environments. This Perspective summarizes a range of modeling strategies that can be used together to address remaining challenges and provide a better understanding of such reactions. 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.