Density Functional Theory (DFT)

More Mouhssine Benhadj's questions See All

Hello, can you help me determine the nature of this intense peak?

hello, can you help me determine the nature of this intenses peaks . the graphical representation is of x-ray diffraction. I want to know that it means the two peaks at 2 theta 35 and 44.

11 December 2021 6,767 4 View

Recherche de Collaboration pour un travail sur l'Utilisation du Charbon Actif a base de résidus agricole

Dans le cadre de ma recherche de collaboration pour un travail de recherche portant sur l'utilisation du charbon actif. Je suis intéressé à explorer d'éventuelles opportunités de collaboration ou...

01 January 1970 2,371 0 View

Search for Collaboration for scientific work on the Use of Activated Carbon

I am currently seeking passionate and dedicated partners to collaborate on an exciting project focusing on the use of activated charcoal. If you are interested in joining this exciting venture,...

01 January 1970 6,025 6 View

Is changing the medium during the experiment overestimate the results?

I am experimenting with cancer and non-cancer cells in a 12-well plate for 4 days with a seeding density 1*10^4/well, however, I noticed that the control group growth rate slows down on D3. Should...

07 August 2024 2,283 2 View

Is it possible to plot the atom-projected band structure using GPAW?

Hi, I'm currently working on a project where I need to plot the atom-projected band structure using GPAW. I've been able to calculate the band structure for my material, but I'm having trouble...

07 August 2024 269 3 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

Are there any good simple systems or platforms to recommend?

In order to show people the beauty of control and enhance enthusiasm for learning control theories, are there any good simple systems or platforms to recommend?

05 August 2024 10,034 1 View

Why do exism movements become permanent dictatorship threats within liberal democracy thinking under majority rule-independent rule of law system?

Exism movements after gaining power within liberal democracies under majority rule and independent rule of law system become permanent dictatorship threats, but why this is the case is not clear...

04 August 2024 8,125 3 View

How to use Density Functional Theory to calculate carrier mobilities of solid system?

Hello, everyone. I have tried to determine carrier motilities of some materials, by Density Functional Theory, using Quantum ESPRESSO. There are a few methods to do it, like a package called...

04 August 2024 8,894 1 View

The Optimal Experimental Approach for Gene Function Analysis?

What is the most suitable experimental setting to understand the consequences of a particular gene: (1) targeted degradation of the specific transcription factor (TF) of the gene, followed by...

04 August 2024 6,265 1 View

How to do wavelet transform of EXAFS data?

I want to do wavelet transform of some compounds for their comparative study? Kindly help me in this regard and provide with proper procedure.

31 July 2024 4,170 0 View

How can I calculate formation energy using VASP-Ab-initio?

I would like to calculate the formation energy of P2-Na0.67Fe0.5Mn0.5O2 based on DFT, what should I do step by step. Any help would be appreciated. Thanks.

29 July 2024 8,248 2 View

How to explain the different interaction between soluble and insoluble polymer in water?

Hello everyone, I am try to understand the differences interaction between insoluble and soluble polymers in water with metal ions and how theit charge density (of metal ions) affect the interaction.

29 July 2024 6,350 3 View