Muhammad Junaid

4 Questions 4 Answers 0 Followers

Questions related from Muhammad Junaid

Ground State Energy calculations of catechol, resorcinol, and hydroquinone (in Hartree)?

I'm calculating the ground state energies of catechol, resorcinol, and hydroquinone (in Hartree) using wavefunction B3LYP/CAM-B3LYP/PBEPBE/HCTH and basis set 6-311+G(3df,2p)/ 6-311G+(d,p). Issue:...

10 August 2023 6,999 0 View

How to determine fluorescent/radiative decay rate (tau) of a compund theoretically?

I have learned about the formulas to calculate fluorescent/radiative decay rate as given in the attached files. I found this article through the mentioned link. But I'm unable to find the source...

14 July 2023 9,373 3 View

How to analyze the effect of PH (Protonation/Deprotonation) of a compound using DFT ?

I'm doing simulations using Guass view (Gussian) to determine the fluorescence spectrum at higher and lower PH (Deprotonation/Protonation) using DFT. But the problem is 1: Function PBEPBE...

21 June 2023 2,639 4 View

How to determine fluorescent/radiative decay rate (tau) theoretically?

I am able to find a formula, after literature review, to calculate the fluorescent/radiative decay rate as given in the attached files. But I'm unable to find which type of unit of energy he has...

21 June 2023 274 0 View