Alexandre Malinge

4 Questions 3 Answers 0 Followers

Questions related from Alexandre Malinge

Is it a good approach to use TD-DFT/MD simulation to find conical intersection?

Hello everybody ! I am working on a medium size organic molecule (around 40 atoms) and I try to check the presence of a conical intersection between S1 and S0. I used DFT and TD-DFT to compute...

20 November 2023 1,677 3 View

Meaning of a non reversible endothermic peak in DSC, any idea ?

I am doing the DSC of my compounds (small molecule, no polymer) before the decomposition temperature and I dont understand the non reversible peak I obtained on the first cycle. I also observe...

12 August 2020 2,088 9 View

SOMO level on Cyclic voltametry

Hello ! I am currently interested in organic radicals and I asked myself few questions in the field of electrochemistry for these kind of molecules. I am not an expert in electrochemistry but I...

01 January 1970 6,199 2 View

TD-DFT Oscillator Strength for emission using gaussian

Hello, I am interested in the Oscillator Strength for the S1-> S0 transition in an organic molecule. I already calculated the S0 optimized geometry, vertical transition to S1, so I have the...

01 January 1970 4,331 1 View