Mostafa Torkashvand

9 Questions 11 Answers 0 Followers

Questions related from Mostafa Torkashvand

What is the simplest way to introduce a heterostructure??

The best definition of heterostructure.

17 May 2024 9,720 1 View

I want a simple explanation for the difference between Molecular Dynamic (MD) and Density Functional Theory (DFT)??

I want to teach computational chemistry to elementary students and I should explain this difference with basic words. ""DFT 🆚 MD""

16 August 2023 8,077 5 View

I need a CIF file for the carbon-terminated TiC (Mxene) surface. Is there any file??

I want to simulate a reaction on different terminations of TiC (Mxene). carbon-terminated TiC (Mxene) surface is a system that I need. I don't want to create a new slab.

26 June 2023 5,123 1 View

How to calculate the adsorption energy by dmol3 in the Materials studio??

I want to calculate the adsorption energy of sulfates on some metal oxide surfaces, and do these jobs by DMol3 through Materials studio.

02 January 2023 4,231 1 View

Is there an appropriate INCAR for TiO2 bulk Optimization??

I am trying to Optimize TiO2 bulk (Anatase), I need an examined INCAR file.

30 July 2022 455 2 View

VASP has advised me : " The distance between some ions is very small". How can I change distances that don't affects on other features??

I am searching for Transition States through VASP. I have Optimized all my initial and final states, but now I have a problem for finding TS. Is there any way to change the distance between...

30 March 2022 6,327 8 View

I am searching for Transion states, using PASTA through VASP. I have faced this error : "Error EDDDAV: Call to ZHEGV failed." What should I do ??

I am trying to find a solution for a month and I have test many ways, for example changing IALGO, KPOINTS, and other parameters, but I still have problems with them. I have attached my input...

25 March 2022 5,190 7 View

What is the most active surfaces of Cobalt for Hydrogenation reaction ??

For example (110) or (111)

02 September 2021 3,413 5 View

Where can I find "CIF" and "POSCAR" files for catalysts?

I want to find a metallic catalyst structure file.

11 July 2021 7,148 3 View