Kalyan J Kalita

8 Questions 6 Answers 0 Followers

Questions related from Kalyan J Kalita

How to distinguish triplet-triplet annihilation band from phosphorescence and TADF?

If an organic molecular emitter shows multiple photoluminescence bands, what tools and techniques can one use to confirm the triplet-triplet annihilation (TTA) band?

19 November 2022 6,855 4 View

What could be the reason(s) for an organic material to show irreversible phase transition?

I am studying an crystalline organic material which shows birefringence and melts at ~75 degree Celsius. But, the material doesn't solidify upon cooling. What could be the reasons?

12 December 2021 5,993 3 View

Can anyone suggest any script/program that can be used to extract spin orbit coupling matrix elements from Gaussian TDDFT output file?

I want to calculate the spin orbit coupling matrix elements (SOCME) between first singlet excited state (S1) and triplet excited states (T1, T2, T3, ....). I have done the TDDFT calculation using...

03 September 2021 5,217 6 View

Under what conditions absorption and excitation spectra of a same species can be different?

I took absorption and excitation spectra of a same species in the same solvent. Ideally I should get the excitation spectra almost similar to the absorbance spectra. But I got the excitation...

14 December 2020 9,096 2 View

Can anyone help me in Ionization Potential (IP) tuning procedure using Gaussian 16 or Gaussin 09 for TD-DFT calculations?

My question is how to find system-specific ionization potential (IP) tuned value to improve the description of the excited state for a functional in the TD-DFT calculation. Do I need to run any...

11 December 2020 8,163 1 View

Where can I find the pKa value of a known compound?

Is there any quick computational way using DFT or any other means to calculate the pKa of a compound? Is there any comprehensive database of pKa values of common chemicals?

19 February 2019 9,782 4 View

How can one say an absorption band is of charge transfer (CT) in nature?

I got an additional broad band in the UV-visible spectrum of an organic molecule. The molecule has one donor unit and one acceptor unit. How can I prove that the additional band is charge transfer...

09 February 2019 3,828 7 View

How to find the angle between two molecular planes?

Please find the attached image. I want to find the angle between the pi molecular plane like they did from the cif file. Can anyone please suggest any software or web application to do the same.

21 September 2018 5,440 6 View