Hello, I wonder about program can use to calculate the E of surfaces to elements with compounds?

08 April 2020 0 969 Report

In this calculations should be skip the bond type in the surface, and its a not possible by Gaussian, Avogadro and J mol programs.

Badges
Science topic

More Mustafa M. Kadhim's questions See All

Could you recommend some articles on Urban Transportation System optimization and Innovation?

13 August 2024 2,595 3 View

Is there any cases algae not using the nutrient from the wastewater and grow normally?

I am working on microalgae cultivation using waste water. The initial concentration of nutrients were less but the microalgae has achieved biomass growth of 2 g/L. The final concentration of...

08 August 2024 4,812 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 5,343 2 View

Articles on" Gender disparities i leatherwork education"?

Articles on" Gender disparities i leatherwork education"

07 August 2024 2,500 0 View

Why results of ROS flurescence are negative as there was no bacteria within?

Hello. I am working on ROS production of two systems: system A is cerium oxide and hydrogen peroxide, system B is cerium oxide nanoparticle, hydrogen peroxide and potassium bromide. I did some...

04 August 2024 5,974 3 View

What should I do with parameters that are not relate to my simulation in MyLake model?

I want to Estimate surface heat fluxes using MyLake, but I don't have all the initial values in model parameters section and other sections,is there a way?

04 August 2024 1,537 1 View

Dirty and clean?

Hi everyone I need a file with a dirty and clean potato image

04 August 2024 7,199 4 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 is the molecule's orientation with an electric field affect polarizability?

Why is the molecule's orientation with an electric field affect polarizability? Electrons are diffuse enough to be independent with respect to orientation and effect of electric field on...

03 August 2024 7,843 1 View

Why don't d-orbitals split themselves, why does it take a ligand? why don't protons from ligand repel nucleus split d-orbitals?

why don't d-orbitals split themselves because of themselves without the presence of ligands? Electrons are indistinguishable. Why wouldn't it be more correct that protons from a ligand split the...

03 August 2024 3,589 3 View

How to solve g_mmpbsa error?

Program: g_mmpbsa, version 2024.1 Source file: extrn_apbs.cxx (line 152) Fatal error: Failed to execute command: $APBS pybYcUWA.in --output-file=pybYcUW.out

07 August 2024 6,066 0 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

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

Are students in the MBA program in Fisheries Enterprises Management eligible to work in the aquaculture industry abroad?

Are students in the MBA program in Fisheries Enterprises Management eligible to work in the aquaculture industry abroad? Could you explain the foreign countries interested in recruiting...

28 July 2024 8,378 2 View

How can we calculate the percentage of configuration interaction (CI) in the UV output data of the Gaussian program?

How can we calculate the percentage of configuration interaction (CI) in the UV output data of the Gaussian program? for example: Excited State 17: Singlet-A 5.1359 eV 241.41 nm...

28 July 2024 9,165 2 View

Someone have the key or the installer of the program Mx pro 3000 (PCR real time)?

I need to install this program

25 July 2024 4,756 0 View

Has the Affordable Connectivity Program Helped You/Your Community? And Would Bulk Tablets on a Similar Program Help Your Business?

Do You Believe VP Harris Would Show Empathy to Tech Companies in Her Administration as POTUS? I ask in light of the fact that, the ACP was not re-funded this round. So many and businesses need...

24 July 2024 4,732 3 View

What is the principle/mechanism behind aging of carbon (graphite) containing refractory mix for isostatically pressed refractories?

The resin bonded carbon containing refractories are aged before use. How time of aging is determined? And mechanism behind aging.

23 July 2024 3,205 0 View

How to quantify the fluorescence intensity of only the merge area of an image using ImageJ software?

Dear All: I have to quantify the fluorescence intensity of cells that are fluorescent to two different markers, so i'm interested in finding out if this is possible. Previously I have...

22 July 2024 8,770 1 View

Is is possible to calculate the activation energy of Redox Reactions Using Gaussian?

Hi everyone, I'm working on calculating the activation energies for some redox reactions using Gaussian, Here are the reactions I'm interesting: Py•−+ 3O2 → Py + 3O2•− Py•− + 1O2 → Py + 1O2•− Is...

18 July 2024 4,418 3 View