Theoretical and Computational Electrochemistry

Computational Electrochemistry is the development of mathematical models for the chemical and physical processes in batteries and fuel cells with the purpose to investigate them with the help of computer simulations and mathematical analysis. Theoretical Studies of electronic materials and electrochemicals are involved in theoretical chemistry .Theoretical studies on the electrode materials in lithium-ion batteries provide information on the structural changes during the charging and discharging processes.

 

  • Electrochemical Thermodynamics
  • Standard Electrode Potentials/ Electromotive force
  • Electron Correlation in Electrochemistry
  • Energy and Entropy Corrections
  • Thermodynamic State Functions
  • Electronic Structure Models in Electrochemistry
  • Modeling the Electrode Surface/Potential

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