Mer Mercurate

5 Questions 22 Answers 0 Followers

Questions related from Mer Mercurate

Chemical Shift Calculation with DFT using Gaussian, How to Include Ring Current/ Anisotropic Effect?

I wish to calculate 13C chemical shift the CH3 carbon in ethyl benzene or similar molecule where the ring current may excert shielding effect on chemical shift of 13C signal. Would you please...

14 April 2017 8,617 1 View

How to customize a basis set in DFT Gaussian?

I am trying to add a f-type function alfa(f)=0.2 to LANL2DZ basis set for Au in Gausian DFT calculation. Could you please advise me how to customize Gaussian Basis set. Thank you very much!

21 March 2015 5,286 3 View

Can someone help with Hela Cell line culture to test for drug cytotoxicity?

I started working on cell line cytotoxicity testing for some of my compounds, mainly to determine IC50 on Hela cancer cells. I have some question, please advice: - I read that we should split...

29 November 2014 9,411 6 View

Relativistic effects in DFT calculation with Gaussian? please advice

I am trying to learn about relativistic effects, namely intra/intermolecular gold-gold interaction, in practical DFT calculation. Please advice me where to start, any specific requirements...

02 November 2014 9,404 7 View

Can you advise me on electron density difference plots?

It appears that quite often people use Electron Density Difference plots to support the analysis of charge transfer transition in metal complexes (LLCT, MLCT...). For example: -"Electron density...

20 July 2014 9,428 27 View