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It is always seen that all researchers plot Raman keeping x-axis as 'Raman shift' (energy in cm-1). Is there any reason behind it? why can not we put the term 'energy' instead of 'Raman shift'?
04 May 2018 1,403 0 View
Hi all, my experimental XPS results shown that my C3N5 sample consists of N-H bond, hence in this case I should incorporate the N-H bond into my DFT modelling. However, I do notice several papers...
07 August 2024 8,414 2 View
I need to do some experiment with it in liquid form.
07 August 2024 613 3 View
I want to do wavelet transform of some compounds for their comparative study? Kindly help me in this regard and provide with proper procedure.
31 July 2024 4,170 0 View
I would like to calculate the formation energy of P2-Na0.67Fe0.5Mn0.5O2 based on DFT, what should I do step by step. Any help would be appreciated. Thanks.
29 July 2024 8,248 2 View
23 July 2024 6,018 4 View
I am analysing exafs spectra of some heavy metal compounds. I tried exafs fititng for compounds in artemis but not getting final parameters in permissible range and not even proper fit for some...
07 July 2024 2,812 4 View
What basis set/basis sets will be useful for DFT (using Gaussian16) of cerium ion adsorption?
24 June 2024 6,927 3 View
In Fourier-transform infrared spectroscopy results, I am trying to understand why either [a.u.] or no units are often reported for the area under the curve. Should it not be [cm^-1 * a.u.] if it...
23 June 2024 7,642 8 View
I am new to DFT and I'm currently researching 2D hetero-bilayer, I wanted to rotate rotate one of the layers around its center of mass. Thank you in anticipation of your help
18 June 2024 3,672 2 View
I used material studio app dmol3 module for geometry optimization for a nanotube, and then I calculated its energy, for some of gas phases and I actually had the outmol file which allows me to...
14 June 2024 5,636 0 View
