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Questions related to Atoms
Fatal error: Residue 728 named ALA of a molecule in the input file was mapped to an entry in the topology database, but the atom CA used in that entry is not found in the input file. Perhaps your...
01 January 2022 3,495 1 View
Hello everyone I have a question about the volume of the compound. For example, the structure of perovskite ABO3, what useful information can I get based on its chemical formula volume...
01 January 2022 2,517 3 View
I was trying to perform the Rietveld refinement of a sample having a monoclinic structure. The sample undergoes a structural phase transition from cubic to monoclinic phase. In the cubic phase, it...
31 December 2021 9,700 3 View
I have a triazole moiety in my framework and only half of that is a part of asymmetric unit. There is an atom at a special position which has to be Carbon(C1) and it should be bonded to...
29 December 2021 1,811 3 View
How to calculate the rate of evaporation of water in vacuum. What is the exact formula for that? If any reference please attach. I need the exact formula for rate of evaporation of water in vacuum.
28 December 2021 2,120 1 View
Positronium as the simplest hydrogen-like electromagnetic state, a quasi-stable system consisting of an electron and its antiparticle positron, which is efficiently formed in the human body by PET...
27 December 2021 3,540 3 View
Greetings, My question is very simple. We all know that essential oil does not mix with water and will just float on the water surface. So, let say I want to test its corrosion inhibitive...
25 December 2021 8,724 13 View
Hi everyone! I am doing phonon calculations of a 2X2X2 supercell of a 16 atom unit cell using DFPT (IBRION=8) in VASP. So, there are 64 atoms in total and it is a tetragonal crystal structure. Is...
24 December 2021 3,328 4 View
I could not get any VESTA documentation nor any lectures for adding vacuum and removing boundry conditions for nanocrystals, especially defining their facets and in which directions the vacuum and...
24 December 2021 6,548 1 View
What keyword should I use to get all the NLMO that contributions to Atom in different portions(ex: Sigma-zz) using Gaussian and NBO7.0? I calculated the NLMO by using the keyword ''NMR=GIAO...
22 December 2021 3,875 2 View
Recently the AlGaAs and InGaAs samples I've been growing by MOCVD haven't been producing any PL. The AlGaAs samples are bulk and QW structures (AlInGaAs), whereas the InGaAs is the cap/contact...
21 December 2021 5,650 2 View
Hi everyone I am having a peptide sequence" Ac Aib Ala Aib Ala Aib Ala Gln Aib Val Aib Gly Leu Ala Pro Val Aib Aib Gln Gln Phe OH ".Aib is a synthetic amino acid i.e. Amino isobutyric Acid.Can...
21 December 2021 559 5 View
Consider Mn2O3 as an example (The molecule of 5 atoms with two different elements spread in space)
20 December 2021 2,403 3 View
Dear researchers, As you know materials structure in nature are not 100% perfect. There are usually some sort of impurities. Now, I want to modell a crystal with defects and study its properties....
17 December 2021 2,293 6 View
I am a starter in DFT field, I wonder how to interpret DFT results (Fig d) in OER applications? Thanks for answering!
16 December 2021 3,159 3 View
I have made ZnO pallet by adding KBr as binding agent. I want to do temperature dependent Raman Spectroscopy. Should I use KBr in general for this for making ZnO pellet? Or anything else binder...
16 December 2021 584 4 View
I co-crystallized a ligand, which contains a bromine atom, with the target protein. I can see the bromine clearly in Coot and pymol. However, the bromine atom is missing when I try to identify the...
10 December 2021 4,293 2 View
Dear All, I got the following section of output while trying to perform a symmetrized projection of wavefunctions in Quantum Espresso. I am looking for the three orthogonal P type orbitals, which...
10 December 2021 5,281 1 View
Arsenic or phosphorus leave the cracker as dimer; does the covalent bond break before the individual atoms fit onto substrate surface?
08 December 2021 6,087 1 View
I am doing CD studies on amino acids by measuring the CD intensity (quantative) for various concentrations of amino acids both when they are pure and when they have been used as precursors for...
08 December 2021 9,251 7 View
I frequently encounter statements that indicate that the expansion of space occurs everywhere except where galaxy clusters/groups or galaxies themselves are gravitationally bound. This statement...
06 December 2021 1,174 3 View
When building the molecule in Gaussian 6, I need to know how to add a plus charge on the N atom.
06 December 2021 8,347 4 View
We have a stock of pure 99.98% pharmaceutical grade DMSO and we recently ran a UV abs test for 285/275 whch resulted in 0.68 and it is above the 0.65 USP standard. We are trying to find out the...
06 December 2021 5,106 3 View
I made a mathematical calculation to find dimensions in the standard elementary particles and quantum foam. I could identify dimensions in the standard elementary particles, but I need to know...
05 December 2021 9,960 17 View