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marcus-theory

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sausterm / pcet-engine

Nonadiabatic vibronic PCET rate prediction from molecular Hessians — software/data companion to Austermann, J. Phys. Chem. B (2026). MIT.

computational-chemistry enzyme-catalysis pcet kinetic-isotope-effect vibronic-coupling marcus-theory proton-coupled-electron-transfer

Updated Jun 20, 2026
Python

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