Preeti Yadav

5 Questions 3 Answers 0 Followers

Questions related from Preeti Yadav

How to calculate ionization potential of polymers using DFT?

I want to calculate ionization potential of a P3HT polymer by DFT using gaussian. But when I put charge equals to 1, the calculation shows error by mentioning that charge is not zero.

08 August 2019 1,752 3 View

How can we calculate ionization potential from DFT using gaussian?

what is the difference between vertical ionization potential and adiabatic ionization potential and how can we calculate it by gaussian?

06 June 2019 8,966 2 View

How to electrodeposition at constant potential by chronoamperometry in metrohm autolab?

I want to perform electrodeposition of polyaniline at constant potential using NOVA software(Metrohm Autolab PGSTAT 204). Basically I want to deposit the material at a particular potential by...

05 May 2019 1,780 5 View

How can we extract the raman data from the gaussian output file?

I have performed the optimization of hexapyrrole for determination of raman spectra using B3LYP geometry with 631G(d) as basis set in gaussian. However I am unable to extract the raman spectral...

05 May 2019 2,075 4 View

How can we calculate the amount of polymer deposited during electropolymerization via cyclic voltammetry?

I am working on the electrochemical synthesis of organic polymers for application in energy storage devices. For this I need to calculate the amount of polymer deposited on the electrode during...

11 November 2018 7,774 4 View