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Questions related to Atoms
I'm working on the atom localization and trying for a better resolution. I want to know how atom localization helps in lithography.
31 January 2022 1,005 3 View
Parse error on line 17 in file ATOM syntax incorrect: "Xx" is not a valid AutoDock type. Note that AutoDock atom types are case-sensitive. Try to dock in PyRX, Autodock, CB-Dock etc. Ligan Name:...
30 January 2022 1,285 2 View
Likewise, there are many other minerals, they do have dual or more ways of structural formula calculations on the basis of n number of oxygen atoms per formula unit. how it is governed?
29 January 2022 4,638 1 View
Anyone give me a Bismuthene monolayer (2D hexagonal structure) with two Bi atoms in the primitive unit cell cif file?
29 January 2022 4,241 3 View
I'm attepting to do NICS analysis on a reaction intermediate, but currently the molecule is oriented in a random way and the aromatic ring I want to analyse is not in the XY plane. Does anyone...
23 January 2022 8,382 3 View
1. Is CdTe generally synthesized by adding NaTe3 and3- MPA(3-mercaptopropionic acid)? What are the functions of NaTe3 and 3-MPA? After reading some literature, I found that 3-MPA has a protective...
22 January 2022 7,772 1 View
In the attached image I can't associate the atoms of the molecule with the graph.
15 January 2022 314 3 View
pz-electron occupancy obtained from VASP using partial DOS (PBE Functional) is significantly low when compared to that calculated from Quantum espresso for light element based materials. Eg:...
12 January 2022 6,879 2 View
I want to make a magnetostrictive ultrasonic transducer for homogenizing applications. I also want to make its power supply by myself. I need some references (papers, patents, reports, books...
10 January 2022 2,132 3 View
Hi The protein that I try to conjugate with AuNPs has no cysteine, so I modified my AuNPs with COOH-PEG-SH groups. But the conjugation doesn`t proceed yet. I tried all recommended procedure but I...
03 January 2022 5,113 4 View
And also, suggest which potential we can use for metal organic frameworks?
02 January 2022 4,039 1 View
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 3,445 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 2,480 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 9,638 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 1,773 3 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 3,471 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 8,645 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 3,264 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 6,508 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 3,826 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 5,605 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 526 5 View
Consider Mn2O3 as an example (The molecule of 5 atoms with two different elements spread in space)
20 December 2021 2,353 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 2,245 6 View