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Electrochemical Impedance Spectroscopy as a Tool for Electrochemical Rate Constant Estimation
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Direct Calculation of Electron Transfer Rates with the Binless Dynamic Histogram Analysis Method.

Zsuzsanna Koczor-Benda1,2, Teodora Mateeva3, Edina Rosta1

  • 1Department of Physics and Astronomy, University College London, London WC1E 6BT, United Kingdom.

The Journal of Physical Chemistry Letters
|October 30, 2023
PubMed
Summary

A new binless formulation of the dynamic weighted histogram analysis method (DHAM) enables enhanced sampling for complex electron transfer (ET) processes. This method accurately predicts ET rates using molecular dynamics simulations and quantum chemistry calculations.

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Area of Science:

  • Computational Chemistry
  • Chemical Physics
  • Molecular Dynamics

Background:

  • Umbrella sampling molecular dynamics simulations enhance sampling along reaction coordinates.
  • Dynamic weighted histogram analysis method (DHAM) removes bias and provides kinetic information.
  • Standard DHAM is limited for high-dimensional systems like electron transfer.

Purpose of the Study:

  • Introduce a binless formulation of DHAM for high-dimensional and Hamiltonian-based biasing.
  • Extend DHAM's applicability to study complex electron transfer (ET) processes.
  • Validate the new method for calculating ET rates.

Main Methods:

  • Developed a binless formulation of the dynamic weighted histogram analysis method (DHAM).
  • Applied Hamiltonian-based umbrella sampling molecular dynamics simulations.
  • Integrated quantum chemistry calculations for electronic coupling values.

Main Results:

  • Successfully applied binless DHAM to aqueous ferrous-ferric ET and intramolecular ET in Q-TTF-Q-.
  • Achieved excellent agreement between calculated and experimental ET rates.
  • Demonstrated the method's capability for both adiabatic and nonadiabatic ET reactions.

Conclusions:

  • Binless DHAM significantly advances the study of complex electron transfer processes.
  • The method provides accurate kinetic information for challenging molecular systems.
  • This approach bridges molecular dynamics simulations and quantum chemistry for reaction rate predictions.