Erick Alfonso Sánchez

3 Questions 4 Answers 0 Followers

Questions related from Erick Alfonso Sánchez

Can I calculate the HOMO energy or ionization potential from theoretical absolute redox potentials calculated using DFT?

I have calculated the absolute redox potentials of some molecules in Orca Software, using the Gibbs free energy difference of the DFT/CAM-B3LYP/TZVP-optimized structures of the neutral structures...

01 April 2025 4,130 4 View

How to set the inputs to calculate ∆EST (singlet-triplet splitting energy) in Gaussian?

Greetings to all. I have some questions about setting up DFT calculations in Gaussian software (I am a beginner in these matters), and trying to calculate the energy of the first excited triplet...

07 December 2020 4,050 4 View

What is the experimental set up/or protocol to measure distribution of the light emitted?

Hello, Could anyone here please tell me the experimental set up, or the protocol to be able to measure the angular distribution of the light emitted (fD) by some OLED device? I have seen that...

11 February 2020 8,175 2 View