Using DFT to calculate pKa, redox potential, and construct Pourbaix diagrams

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Thanks for tuning in to my video. Here, I talk about using DFT to calculate pKa and oxidation potentials of various chemical systems, and using that data to computationally construct Pourbaix diagrams. If you have any questions, feel free to reach out.

0:00 Introduction
1:42 Calculating pKa
14:34 Calculating redox potentials
24:31 Construction of Pourbaix diagrams

The references mentioned in this video:
  1. Jake Void
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Комментарии
Автор

MD guy here trying to do some quantum calculations, thanks very much for the clear and helpful introduction. If I were to use the HF-3c method, would it be reasonable to use the HF energy for the solvated proton as given in the reference?

starhawks
Автор

Hey Jake, thank you for the fantastic video. It was so easy to follow. Can you give me your email? I have a few questions I faced while trying to do this.

samithjayawardana