Shankha Banerjee

7 Questions 6 Answers 0 Followers

Questions related from Shankha Banerjee

How to cal culate the direction of dipolemonet for a molecule energy optimized using Gaussian package?

I performed single-point energy optimized using Gaussian software, followed by mapping the electrostatic potential surface around that. There is a clear dipole for that molecule but I want to...

25 May 2024 8,427 1 View

How can I calculate eccetricity of an aggregate throughout a time frame of GROMACS simulation?

I have simulated a reverse micellar system in GROMACS. I want to see how the shape of the polar core is changing with time. Eccentricity calculation can be a good study for this purpoose. It will...

01 August 2021 1,490 0 View

How to solve: LINCS WARNING followed by termination of NVT job in GROMACS, using CHARMM ff?

GROMACS version: gmx, version 2018.1 GROMACS modification: No Here post your question Dear all, I am trying to simulate an revere micellar system, using GROMACS. I used CHARMM ff. During Mdrun,...

07 July 2021 7,510 2 View

Do 1H NMR spectra of HOH and HOD have same chemical shift or not? Do 1H chemical shift of HOH (i.e., water) changes with temperature?

I recorded VT NMR of my sample, highly hydroscopic, using D2O as a reference inside capillary. My sample contains only water impurity. In the spectra I have got two peaks extra, one is broad and...

19 April 2018 7,426 4 View

How to get the hydroxides of an organic bases from their chloride salts?

Chloride salts of following organic bases are commercially available. How can I get their anhydrous hydroxide form? N,N-dimethylamine, N,N,N-trimethylamine, Guanidine, N-mrthylguanidine and...

01 January 1970 7,936 3 View

Comperison of the cation-anion electrostatic interaction for various salts from HOMO-LUMO energy calculations, using Gaussian

I am trying to compare the electrostatic interaction between cation and anion of two salts, let's say AB and XY. So if I optimize the compounds AB and XY, separately, using Gaussian and compare...

01 January 1970 2,066 4 View

SANS, SAXS, SWAXS spectroscopy

I want to read the basic concepts of SANS, SAXS and SWAXS spectroscopy. So I am looking for any document or website that describe the basic concepts of above mentioned spectroscopic techniques.

01 January 1970 5,102 5 View