i want to calculate bond length and bond angle
how the difference between those will study
31 December 2018 9,930 6 View
need details of changes happen in nano material due to confinement
11 December 2018 4,308 0 View
i need to know size, properties applications of nano materials
11 December 2017 312 0 View
I need the reference of the shelf life about crystals
31 December 2016 5,176 0 View
space group Pnma crystals are noncentro symmetric or not
04 May 2016 3,961 5 View
i want to know the details of tha above from jcpds
03 April 2016 3,857 1 View
I would like to know the assignment of inorganic compound for doping material.
31 December 2014 460 1 View
ftir is useful tool to know about nlo?
11 December 2014 7,932 3 View
what changes are possible in crystal
08 September 2014 3,429 1 View
possible to explain NLO property from FTIR
08 September 2014 3,893 1 View
Hi, I'm currently working on a project where I need to plot the atom-projected band structure using GPAW. I've been able to calculate the band structure for my material, but I'm having trouble...
07 August 2024 269 3 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
Hello! I am trying to calculate the sumatriptan molecule, but it has been counting for five days and it does not stop. It seems to me that it is too long and I am doing something wrong. Please...
25 July 2024 3,364 5 View
The resin bonded carbon containing refractories are aged before use. How time of aging is determined? And mechanism behind aging.
23 July 2024 3,205 0 View
Dear Researchers, My question is associated with the "MDCI" method in Orca. Please let me clarify my question using a simple example: Suppose we are going to perform CBS extrapolation using "!...
21 July 2024 1,632 0 View
I'm trying to study the effects of introducing vacancy defects in my material. If I optimize my structure and find the lattice parameter before introducing vacancy, should I again optimize my...
18 July 2024 1,794 2 View
The adsorbate is Arsenic and the adsorbent is a soil
18 July 2024 332 8 View
Hello, I'm trying to create parameter and coordinate files for a drug (PRG-A01) found on the following page: http://www.probechem.com/products_PRG-A01.html I used the guide made by Michael...
17 July 2024 3,472 3 View
Using DFT/B3LYP/6-311++G
17 July 2024 7,720 1 View
I have to compare the FTIR of the two samples, one is in powder form and other one is the powder dispersed in IPA or water. Both are same material, so how the bond will change
09 July 2024 8,011 2 View
