Have you tried CP2K quantum program for solid materials such as nanomaterials?

More Mostafa Y Nassar's questions See All

I am wondering How can I check a plagiarism of a manuscript freely?

Does any one have a free program or web site for checking the plagiarism of a manuscript? Thank you very much in advance!

11 December 2018 3,039 4 View

Do you please know a free way to download articles from ACS?

Excuse me, Please I need frequently to download papers from ACS web site (https://pubs.acs.org/); therefore, I am wondering do you know a way to download those papers freely. Our University does...

01 February 2018 423 0 View

Can we define a nanocomposite in nanomaterials as a mixture of two or more components that does not have chemical or physical interactions?

Based on our previous discussion, I am wondering, can we define nanocomposite as a mixture of two or more components which do not have any interaction (physical nor chemical) between each...

31 December 2017 10,169 14 View

I am wondering, what are the differences between nanohybrids and nanocomposites in nanomaterials?

Can anyone please tell me what are the main differences between nanohybrids and nanocomposites? Thank you so much in advance. Best regards,

31 December 2017 2,825 19 View

Can we define a nanohybrid in nanomaterials as a mixture of two or more components that have chemical or physical interactions bet. them?

Based on our previous discussion, I am wondering, can we say that nanohybrids, in nanomaterials, are mixtures of two or more components that have physical or chemical bonds or generally speaking...

31 December 2017 6,432 2 View

Excuse me, Do you have any English tutorial videos or lecture notes on using Gaussian Program (G09) in nanomaterials calculations?

If you have any English tutorial videos or lecture notes on how we can use Gaussian Program (G09) in nanomaterials calculations, I will be very thankful. I am interested in calculation of energy...

31 December 2017 8,591 2 View

Excuse me, Do you know a free program for building a crystal such as TiO2, ZnS, Fe3O4, ...etc for quantum calculations?

Please I need a free program working as a Crystal builder for solid inorganic materials for quantum calculations. Thank you very much in advance. Best regards, Mostafa

31 December 2017 7,721 1 View

Excuse me RG members, Do you know a good, simple, and free downloadable book on Chitosan derivative polymers?

Could you please if you have a free and good book on chitosan derivatives, share it if possible. Thank you so much in advance. Best regards,

31 December 2017 6,934 3 View

Excuse me RG members, do you know a good website to improve my English?

I am looking for an American web site to improve my English. I actually like and prefer the American English. Therefore, if please you know good web sites for improving the English language...

31 December 2017 7,375 7 View

Have anyone of you (RG members) used ABINIT program?

Is it reliable for quantum calculations and publication?

11 December 2017 5,166 3 View

What is the solvent for 8YSZ nano material?

I need to do some experiment with it in liquid form.

07 August 2024 613 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

How can I use DFT-D3 correction ( Siesta version 5.0.1)?

Dear Siesta Users, I installed Siesta 5.0.1 and I want to use Grimme's D3 correction. According to the 5.0.1 manual, I could use a few parameters to include the D3 correction in the...

27 July 2024 5,748 0 View

Why am I observing very high Temperature and Pressure Increase using NPT Ensemble?

Hello everyone, I am running DFT with CP2K software at 1200 K, 1 bar with a periodic system of 64 Al atoms + 2 CO2 atoms. However, I am seeing my temperature slowly increase to >4000 K and my...

22 July 2024 3,177 0 View

MDCI module in Orca software?

Dear Researchers, My question is associated with the "MDCI" method in Orca. Please let me clarify my question using a simple example: Suppose we are going to perform CBS extrapolation using "!...

21 July 2024 1,632 0 View

How can I calculate spin texture using Quantum Espresso for non-colinear case ?

I want to calculate the spin texture for the electronic band structure obtained from SOC calculation. Is there any way for calculation of spin texture using quantum espresso??

19 July 2024 8,571 1 View

What are the future implications of quantum computing on image processing algorithms?

Image Processing Algorithms, Quantum Computing.

17 July 2024 7,958 2 View

Given the current advances in Super Computation and Quantum Computing, what are the missing link between the Applied AI and Ultra Smart Cyberspace?

In recent years, quantum computing has emerged as a groundbreaking technology with the potential to revolutionize various fields, including artificial intelligence (AI). AI has already made...

17 July 2024 1,398 3 View

Assuming that the central philosophy of the Schrodnger equation is the cat in a box paradox, can this phylosipy be adjusted?

We assume that the cat in a box paradox may allow an additional approach to include multiple cats in the same box. We can now see two seemingly different views, quantum and classical. The...

13 July 2024 8,233 4 View

Unification of General Relativity and Quantum Mechanics is possible ?

How can anyone develop a theoretical framework that successfully unifies general relativity and quantum mechanics? how this new theory should accurately describe gravitational interactions at...

10 July 2024 5,040 8 View