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Questions related to Atoms
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 3,117 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 524 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 4,256 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 5,217 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 6,036 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 9,196 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 1,095 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 8,289 4 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 9,890 17 View
Dear all, I'm trying to reproduce the following paper, but using Quantum Espresso instead of CASTEP: DFT Calculations of the Structural, Electronic, Optical and ... Unfortunately, I couldn't...
04 December 2021 7,173 8 View
I am performing calculations using Quantum Espresso to view the charge density differences in the gas-surface adsorption structures. I could see no missing atoms after optimizing in BURAI. But...
03 December 2021 9,241 3 View
While doing autodock for my moleucle which contains a bromine atom, after completing the docking process, while i am analysing the output poses, always the bromine atom is out of the moleule with...
03 December 2021 5,327 13 View
Hello there, I have a couple of Protein-Protein complexes; an output of a docking procedure, I want to assess the Electrostatic potential and Van der wall energy of those complexes. So is there...
03 December 2021 6,305 4 View
I've heard of Schrodinger and discovery studio. Is there any other software?
03 December 2021 7,210 4 View
Hello, In our current study on calcium silica-phosphate composite (CSPC), Ca6Na3(PO4)5 was among the crystalline phases found after XRD analysis of our mixtures. Unfortunately, this phase...
02 December 2021 8,647 1 View
What i know normally in corrosion inhibition using organic base inhibitors, the organic molecules uses there hetero atom to transfer electrons to the vacant d orbital of the metal, but in case of...
01 December 2021 5,199 3 View
Since I am trying to dock a larger ligand in Autodock whenever I am running the autodock, in the log file there is a an error saying that number of atoms in my ligand exeed the default maximum...
01 December 2021 6,735 3 View
Hi everyone! I initially get some crystals of my protein with the space group P 21 21 21 and a decent resolution (2.4 Angstrom). With this dataset MR didn't reach a proper solution. Changing the...
24 November 2021 8,298 5 View
Dear all researchers, How can I construct exact same coordination of atom box in the CNT data file which is developed by VMD? lattice_box = (80.5*80.5*161) angstrom Chirality(n,m) =...
23 November 2021 8,284 1 View
Anyone care to colaborate: C21H30O2 aka cannabidiol (CBD). Wondering dissolving lithium in hydrochloric acid (LiCl) solution mixed with CBD/ethanol/electrolysis will the lithium take the hydrogens...
18 November 2021 5,627 7 View
Here is my format for the input: %chk=file.chk %mem=5GB %nprocshared=32 # scf(conver=6) freq(noraman) b3lyp/genecp iop(5/13=1) Title Card Required -1 2 xyz coordinates... S P F C H O...
16 November 2021 7,031 5 View
Solubility of nickel and electroactive atoms within grain boundaries and within grains? What methods can be used to determine the resistivity, mobility and lifetime of charge carriers in...
16 November 2021 6,076 3 View
Please is there a stepwise guide on how to add Collision velocity to an atom in Molecular dynamic simulations? I have the POSCAR file for the atom but I need to energize an atom to see if it will...
14 November 2021 9,747 2 View
The main problem I always encounter with external packages or internal commands is that bonds that pass through the boundary of the simulation cell, or atoms that exist exactly at the wall of the...
13 November 2021 6,606 3 View