Dhandapani Arumugam

6 Questions 15 Answers 0 Followers

Questions related from Dhandapani Arumugam

Error in generating Hirshfeld surface?

I have tried to generate hirshfeld surface for an organic molecule. It consists of an water molecule in its crystal lattice. While am trying to generate the surfaces, it shows the following error....

12 April 2018 3,214 2 View

Need assistance in Emission calculation (Gaussian09)?

I want to calculate the emission spectra of a organic molecule. I done the calculation, But I don't know how to get the emission spectrum from that? Basis set I used : opt...

25 January 2017 1,272 7 View

Can anyone tell me the effective and recent standards for the antibacterial and antifungal screening? (In vitro)

I want study the antibacterial and antifungal studies for my synthesized compounds. So i want to know which standard good for this? (In vitro)

24 May 2016 1,037 7 View

How can I superimpose two chemical structures?

I want to superimpose theoretical and chemical structures which is used for investigation. I want to know that how to superimpose cif and gjf images. Please somebody help me....

21 December 2015 9,245 4 View

How HOMO-1, HOMO-2 and LUMO+1, LUMO+2 molecular orbitals taking part in molecular activity?

The one electron excitation is response for the activity of the molecule. Then how these HOMO-1, -2 and LUMO+1, +2 molecular orbitals and its band gaps favor the activity. Then what is the...

22 September 2015 3,045 3 View

How can I do computation for the synthesized compound which has one water molecule in it XRD structure?

I have synthesized a new compound and grown single crystals. Now its XRD structure consists of one water molecule with it. My doubt is whether I want to do computation for that structure with...

19 June 2015 3,570 4 View