Shirin Yazdani

3 Questions 1 Answers 0 Followers

Questions related from Shirin Yazdani

Does anyone know of a source that explains the exact method for extracting redox potentials from Gaussian output files?

I’m working on calculating the redox potential of benzophenone using DFT to compare with cyclic voltammetry data. Despite expecting a negative potential for reduction, my results consistently show...

30 October 2024 4,286 0 View

DFT calculation guidance request?

I am doing DFT calculations on a series of compounds, but I have two important questions. 1- How can I calculate the spin multiplicity for a large molecule with -1 and -2 charge. 2- To calculate...

11 April 2024 8,852 1 View

How can I optimize parameters of cyclic voltammetry to observe oxidation peaks?

I am investigating the redox behavior of Diene compounds by cyclic voltammetry in anaerobic environment. My electrodes include carbon glassy electrode as working electrode, platinum as counter and...

07 August 2023 8,514 3 View