Computational Catalysis I: DFT + Monte Carlo, Molecular Dynamics, Explicit and/or Implicit Solvation, and/or Empirical Modeling
This session focuses on the use of computational methods such as quantum chemistry, Monte Carlo methods, molecular dynamics and microkinetic modeling in catalysis applications for the production of energy, including the chemical, electrochemical, and photochemical conversion of different feedstocks into fuels, and fuel cell catalysis.
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