How to make structures of clusters that have high number of atoms like Cu55 in Gaussian View?

More Anand Parkash's questions See All

What is the problem in attached file?

I have done ORR LSV (attached file) at different RPM (400-2000) in 0.1M KOH electrolyte (PH=13) using RDE. My teacher said that it is wrong due to limiting current density. Kindly give me your...

08 September 2019 1,841 2 View

How to do Particle Size Distribution of very small particles?

I used Image j but I didn't get correct result, is there another way to calculate particle size?

05 June 2019 9,018 3 View

What is the correct way of conversion of ppm to ppb?

Please suggest me a correct method of dilution of solutions to convert ppm to ppb. Let suppose I have 0.05 mg/ml solution, it has 50 ppm and I want to convert into different ppb solutions like 50,...

04 May 2019 9,461 1 View

How I can match simulated and own XRD pattern in Origin?

Hi, I have used American Mineralogist crystal database and downloaded .cif files and then used VESTA software to simulate XRD pattern and also have jcpdf number, I want to match with my own XRD...

04 May 2019 1,936 4 View

How can a beginner learn the analysis of X-ray photoelectron spectroscopy (XPS) by himself?

Is there any literature or trilaterals?

04 May 2019 3,459 6 View

Can anyone provide me JCPDS files?

Hi, everyone, I needed JCPDS files of Pt, Cu, PtCu & Cu3Pt, if anyone have then please share with me, I will be highly thankful. File numbers are as follows: PtCu = JCPDS 48-1549 Pt = JCPDS...

04 May 2019 2,260 4 View

What does it mean pass/fail in BET result?

I did BET for my catalyst (PtCu Nano particles) when I got result, I saw this error (given in attached figure), as BET Surface area is too low, what does "fail'' mean? is it incomplete analysis or...

03 April 2019 7,184 10 View

How can a beginner learn the analysis of XRD Powder method by himself?

Is there any literature or trilaterals?

01 February 2019 5,118 12 View

What is the standard electrode potential of Hg/HgO ?

For the conversion of the applied potential vs Hg/HgO electrode potential vs reversible hydrogen electrode (RHE) using the Nernst equation as follows: ERHE = EHg/HgO + 0.059 × pH +...

01 February 2019 5,405 3 View

How to convert a potential collected with reference to Hg/HgO to Reversible Hydrogen Electrode?

I have collected a LSV data by taking Hg/HgO as the reference electrode. But I want to convert this one to RHE. Please suggest me the required conversion equation. 0.1M KOH was taken as the...

01 February 2019 7,122 4 View

GC-MS retention index prediticon?

Hello experts, Does anyone know any free software about retention index prediction ?

08 August 2024 7,403 2 View

1. If I can quantize the atom using this hyperbolic spiral and classical physics, could nature do the same?

If we map as a continuous motion an ionising electron (beginning its journey at n=1) in an H atom, a specific hyperbolic spiral appears (see animation). When we solve this spiral formula, we find...

07 August 2024 5,342 2 View

Gromacs first step of minimization ?

I have face this problem anyone help me how to solve this issue ?which is below Fatal error: There are inconsistent shifts over periodic boundaries in a molecule type consisting of 78 atoms. The...

07 August 2024 2,598 1 View

Should I include H atom into C3N5 when i am doing DFT modelling?

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

Why reactivity isn't increased with more empty spots in valence shell?

If from a geometric perspective the non-halogens, non-noble gases have more empty spots in their valence shell, and the filling/exiting of any of the empty spots in the shell constitutes a...

03 August 2024 4,787 2 View

Why do paired electrons atoms produce no magnetic field lines?

If you think of electrons with spin as bar magnets, you know bar magnets of opposite polarity as long as they're not occupying the same spatial location don't cancel out each other's magnetic...

03 August 2024 3,927 2 View

Can anyone provide me with molecular docking softwares/ websites?

Molecular docking software/ websites?

02 August 2024 8,704 7 View

My frequency output shows no errors, however, there's no frequency as a result on gausview. Does anyone know what I'm doing wrong?

I'm trying to perform a frequency calculation using Gaussian via MOBAXterm. The output shows no errors, however, there's no frequency as a result on gausview. The option "vibrations" is not...

31 July 2024 631 4 View

How can you draw a coordinate bond between a metal and donor atom in metal complexes, using discovery studio visulizer software?

Hello,, The metal complex ligand appears incomplete in the screen of the discovery studio visualizer

30 July 2024 3,354 1 View

How to do pca analysis of c-alpha atom of the protein?

i m interested in pca analysis of c-alpha atoms in gromacs for that i used the following gmx_mpi covar -s mdca.tpr -f mdca.xtc -o eigenvalca.xvg -v eigenvecca.trr -av average.pdb -n index.ndx but...

30 July 2024 1,606 1 View

Qhatan Adnan Yousif Popular answer

From PBC window you can build the culster, also see https://www.d.umn.edu/~psiders/courses/chem5650/

Uttam Pal

You can build it using the PBC Editor in GaussView. There are some examples here: https://biospec.cem.msu.edu/howto/gaussian/GV4Man/tutorials.htm.

After building a periodic structure, you can take a part of it and do the calculations without PBC.

Anand Parkash

Dear, Uttam Pal , Thank you so much.

Qhatan Adnan Yousif

Thanks all