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Modify the Marcus branch to allow PCET reactions #263

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Modify the Marcus branch to allow PCET reactions #263

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ssun30
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@ssun30 ssun30 commented Aug 6, 2024 •
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  • Supports electrochemical reactions with non-zero "reference potentials"/"limiting potentials".
  • Updates surface potentials correctly for interfaces (surface-gas, surface-liquid, but not two adjacent surfaces).
  • Calculates Gibbs free energy and rate constants correctly for electrochemical reactions on interfaces.
  • Will use RMG to generate SMILES structure if RDKit fails (for protons).
  • Includes unit tests to cover Charge Transfer reactions.

@rwest
Update how to cite in README.md
c4d5435 
The paper is published. It's open access so I figured no need to keep the preprint link.
@ssun30 ssun30 marked this pull request as draft August 6, 2024 19:25
@ssun30 ssun30 force-pushed the marcus_development branch from 07c11d1 to 764e779 Compare August 6, 2024 19:30
@ssun30 ssun30 closed this Sep 25, 2024
@ssun30 ssun30 deleted the marcus_development branch October 1, 2024 18:29
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@ssun30 @rwest @mjohnson541