How to calculate the effect of Stone-Wales and vacancy defects on different positions in SWNT using Materials Studio?

More Raj Chawla's questions See All

What is the protocol for liposome preparation for the essentail oil? and what things we was focus during the preparation?

liposome, essentail oi

19 May 2024 4,918 1 View

How does the pKa of the drug affect the selection of dissolution medium for its release?

How does Handersen Hasselbach equation affect this selection?

28 April 2024 5,804 2 View

Is there any possibility to download the research paper citation from researchgate database?

Dear Prof, Greetings ..... I'm Sebastian, would like to do research on paper publication and its impact in the ResearchGate database, like Web of Science and Scopus. So if you all have any idea...

15 April 2024 7,244 1 View

Is it possible to enhance the electrical conductivity in Carbon Fiber Reinforced Plastics?

Can we metallize CFRP by adding Copper or Silver nano particles to enhance the electrical conductivity? or any other suggestions?

23 March 2024 7,364 2 View

What are the testing methods to verify Electrical conductivity in Carbon Fiber Reinforced Plastics?

Testing methods to determine how well electrical current can pass through the manufactured CFRP composite laminates

23 March 2024 8,846 3 View

What is the procedure for the anti inflammatory studies using essential oil ( nitric oxide) ? or any other anti inflammatory studies?

Essential oil anti inflammatory nitric oxide

17 March 2024 5,036 2 View

Can any one give Special properties and examples of Graphs that are (i) Uniquely (ii) doubly (iii) triply k- dimensional?

Let M = {v1, v2 ... vn} be an ordered set of minimum number of vertices in a graph G. Then the vector of distances (d(u, v1), d(u, v2) ... d(u, vn)) is called the M -coordinates of a vertex u of...

24 February 2024 3,228 2 View

How to calculate ic 50 value in gram ( essential oil)?

Essential oil gram ic 50 calculate

15 February 2024 9,767 1 View

How to convert the essential oil miro litre into micro gram?

Essential oil, micro gram , micro litre

10 February 2024 8,218 1 View

What is different of crude oil, essential oil and oil?

Different of crude oil essential oil and oil extract form the plant

09 February 2024 5,179 0 View

I have get this error when i calculated the geometrical optimization for prco3, it takes 12 hours until gives this message in the outputfile?

Fatal error in MPI_Allreduce: Other MPI error, error stack: MPI_Allreduce(1628)......: MPI_Allreduce(sbuf=000002459254A180, rbuf=000002459F86A140, count=4851, MPI_DOUBLE_COMPLEX, MPI_SUM,...

09 August 2024 7,615 1 View

What is the prepared reference material that can be used in inductively coupled plasma optical emission spectrometry (ICP-OES) to measure REE and U ?

What is the prepared reference material that can be used in the ICPE-9820 Shimadzu Japan instrument, which employs inductively coupled plasma optical emission spectrometry (ICP-OES) to measure...

06 August 2024 1,896 1 View

How effective is the Citi Bloc standard basket in enhancing the accuracy and comparability of international construction cost assessments?

Citi BLOC Standard Basket Definitions: A standardized unit representing a fixed basket of construction materials, labor, and equipment costs priced in various cities. Purpose: To create a common...

04 August 2024 8,997 1 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 prediction 2D to 3D aptamer?

Hello, I have a little problem. Well, right now I only have the DNA aptamer sequence. I went to see the 2D model form with DNA folding. After that, I used RNA Composer to simulate in 3D and used...

30 July 2024 6,794 0 View

May I know the exact Quartile of the journal- Advanced Engineering Materials (Wiley) for material science category?

In some data sources it has been grouped in Q1 and some shows it is Q2.

29 July 2024 4,227 2 View

CAD File of human's & rat's respiratory airways ?

Dear all, I am working on particle deposition in human's & rat's respiratory airways using CFD and I am looking for the 3D CAD file for my simulations (STEP or IGES format). If somone has such...

29 July 2024 1,092 2 View

Why in 2D image created by discovery studio 2021, the halogens appear as alkyl group?

In my molecule there is Chloro group at 2-position of phenyl ring, but in 2D image it appears as methyl showing no interaction.

28 July 2024 734 0 View

Can we eliminate the stress singularity at the tip of the crack by manipulating the elastic constants?

The aim of the research here is to prevent the propagation of the crack in the fabricated elastic medium with useful applications.

25 July 2024 9,976 3 View

Wrong out put for gmx x2top?

Dear users, I would like to simulate a zeolite structure in gromacs. I got the .cif file from IZA expanded in one direction in Materials Studio and exported a .pdb file. However, when I want to...

24 July 2024 367 4 View

Hamid Hafizi

hello Raj

You can use from dmol3 modeling program in MS.

Good luck

Raj Chawla

Thank you.

Can you please explain the procedure or any paper related to this.

You're welcome Raj. You can download my paper or this DOI: 10.1039/C5RA19949B.

Both articles was conducted via Materials Studio on dmol3 modeling program. Please consider the computational method sections for setup of details.