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the molecule designed in avogadro program. that file can be directly open in gaussian software ?
27 September 2023 8,546 1 View
I have cobalt oxide nanoparticles. How can I calculate the absorption coefficient of my sample? I don't know the thickness. How can I calculate the thickness of cobalt oxide nanopowder?
25 September 2023 933 5 View
i am trying to couple a series of aromatic amines with ferrocene dicarboxylic acid the normal procedures for coupling using EDAC/DCC is not working with HOBt as a catalyst and triethyl amine as base
21 September 2023 8,292 0 View
Hi, Folks! I got some angle-dependent IR spectra of a crystal. I would like to make some DFT calculations to interpret these anistropic results. Accurate description of the direction of...
19 September 2023 5,646 2 View
some researchers used 1h others used 2h for gram-negative bacteria.
18 September 2023 5,694 1 View
Hello, I have the results for scattering rates, from epw software, but am wondering how I can plot the graphs of scattering rates as a function of energy as we have in this paper fig 6(a).Effect...
15 September 2023 9,797 1 View
what can be the role of drinking water that animal consume daily has a role in milk production and milk traits. If you have done any study please elaborate............................
14 September 2023 1,566 5 View
I use plastic behaviour for a material in abaqus: YS plastic strain 8MPa 0 8MPa 1 8MPa 100 And Abaqus seems to ignore the elastic limit, the von Mises stress happily rises above 8MPa. But...
08 September 2023 6,255 6 View
In order to assess the effect of ocrrosion pits on fatigue of a steel material, I would like to know if it is possible to create a single corrosion pit on a sample
06 September 2023 9,975 3 View
I am trying to dock a Ruthenium complex with a protein. As expected, Vina does not recognize Ru atom type and throws the following error: "PDBQT parsing error: Atom type Ru is not a valid...
05 September 2023 242 3 View
Hello, everyone I'm simulating on Quantum Espresso the H adsorption on Ni(OH)2 surface. However, upon relaxation of the system, H binds with one of the O atoms of the surface and forms water,...
01 September 2023 7,799 1 View
I am trying to produce NEB simulations with IBRION = 3 and POTIM = 0 in order to disable the minimizer from VASP. I think the IOPT = 3 optimizer from VTST is optimal for my desired NEB simulation....
31 August 2023 9,302 0 View
I did compression test on Instron 8801 UTM machine. I like to validate my obtained compression stress, Compression strength value in simulation software. My crosshead displacement speed is...
28 August 2023 609 2 View
Can anyone give suggestion on how to write silvaco tcad code for load pull measurement?
26 August 2023 9,279 0 View
I'm trying to optimize methyl iodide, and I wanted to use Aug-cc-pVTZ-PP as the basis set. what is the keyword for this basis set? (I'm very new to theoretical calculation and I'm trying to learn...
22 August 2023 6,026 3 View
Hi Usually, AIQ has an effect on the emission spectrum. What about absorption? Does aggregation-induced quenching (AIQ) impact on the absorption of CQDs?
20 August 2023 3,568 1 View
Hello, I am conducting a protein-metal docking in Autodock using an Arsenic compound and am unable to produce a proper GLG file. When I complete the autogrid I get the following error in the GLG...
16 August 2023 4,217 1 View
I run simulations for IRC after picking a TS-geometry. In my input file Iam using the following keywords (irc=(calcfc,maxpoints=150,stepsize=10,maxcyc=1000) b3lyp nosymm def2qzvp). But after 50...
09 August 2023 9,470 0 View
protocol of wound healing 2 to 4 g from chitosan and acetic acid conc 1%
16 July 2023 2,636 0 View
What microorganisms break down pesticides and what is breakdown of contaminants through metabolic processes within the plants?
07 July 2023 8,024 0 View
Please i need a procedure or steps to follow to dope Fe atoms by Ti in NaFe02 structure. Fe will be doped by Ti at 5%
09 June 2023 974 0 View
Is there a zero crossing detector inside the stm32 itself?
05 June 2023 4,465 0 View
I did the following steps: > 1) opt the system > 2) use the opt files for force constants matrix (is OK). > 3) use fcbuild command and the following error was printed out: > >...
02 June 2023 4,502 0 View
For bioceramics materials, we are physical properties like XRD, Dielectric properties. How can we interpret the bio characterizations with these properties?
24 May 2023 8,974 1 View