How can I calculate density functional theory for metal oxides of nanoparticle size?

More Vinod Kumar Vadivel's questions See All

Can anyone help me with in providing the procedure for purification of GSTtagged protein by gst affinity chromatography without an automated machine?

Purification of gst tagged protein

25 July 2024 1,720 0 View

Is VSM measurment of NdFeB alloy powder sample require any spesific sample preparation ?

Is any specific sample preparation required to perform VSM measurement of NdFeB alloy powder to get a square-shaped M-H loop? Or is it mandatory to make magnetically aligned and sintered pellets...

09 July 2024 1,969 0 View

What steps to take when the funding becomes scarce? Or when there is no funding?

Technology has curbed the prowess of critical thinking by the brain. What next, after wastage of quintillions - trillions or dollars / Euros for over 100 years by gadgeteers / device-loving...

30 May 2024 9,470 0 View

How dislocation density of material relate with fatigue crack growth?

Like higher dislocation density, it becomes a barrier to crack growth or becomes easy for it.

30 May 2024 7,413 2 View

How KAM value are relates with FCGR?

"How will it affect the material? Is a higher KAM value beneficial for restricting cracks, or is a lower value more effective?"

30 May 2024 9,211 0 View

Does anybody can help me to prepare primer concentration of 5pmol/ul from 100pmol/ul concentration?

Primer data sheet attached

29 May 2024 1,249 2 View

EPI of educational institution of india?

need paper of IIT khargaur and energy IIT mumbai

26 May 2024 4,316 1 View

At what age and manner should toddlers and pre-pubescent / pubescent children be shifted from syrups to tablets of any size?

I have had the misfortune to see a quadriplegic female aged 11 years with severe spasticity ++++ following asphyxia due to laryngeal spams and cerebral anoxia growing up with her disability...

26 May 2024 6,799 1 View

What is the pharmacotherapeutic role of moderate-to-massive corticosteroid doses in managing or aborting acute migraine attacks? The principles?

For anything we do not understand in medicine and medical therapy, including acute migraine attacks, we therapists use corticosteroids in the garb of rescue therapy. Why? Only at ResearchGate is...

18 May 2024 9,132 8 View

What are the cause(s) of prolonged severe (+4) diffuse abdominal pain aggravated premenstrually, relieved to a very large extent post-menstruation?

Abdominal pain is or can anytime become a deep mystery that challenges the best minds. I have a case to share that will give immersive insight but was refused for Publication as a snippet by the...

17 May 2024 8,056 0 View

Hello researchers Is this a random laser or just fluorescence?

I am using Rhodamine6G as gain medium and silver nanoparticles as scatterers on a microscope slide and laser input 532 nm comes from above.

09 August 2024 9,894 2 View

How to define an anisotropic material with asymmetric elastic compliance/stiffness matrix in ANSYS APDL?

I need to model an anisotropic material in which the Poisson's ratio ν_12 ≠ ν_21 and so on. Therefore, the elastic compliance matrix wouldn't be a symmetric one. In ANSYS APDL, for TB,ANEL...

09 August 2024 5,048 2 View

How to calculate CCS for Sodiated adduct ions and Multiply Charged Ions?

I'm currently working on calculating the collision cross section (CCS) for various ions, and I'm facing challenges when dealing with sodiated and multiply charged ions. Most of the resources I’ve...

08 August 2024 8,329 0 View

How to prepare the nanoparticle treated fungal sample for Environmental SEM analysis?

A fungal strain was treated with nanoparticles. We want to do an environmental SEM analysis. So could anyone share your views on preparing the sample? Thank you.

07 August 2024 5,307 1 View

Why does my protein refolded to beta sheet during thermal denaturation analysis?

Hi! So i attempted to understand a novel protein behavior towards heat application by analyzing its secondary structure change. I subjected the protein to a thermal denaturation analysis using...

06 August 2024 1,989 3 View

Please explain how the plastic input value should be considered from the true stress-strain curve for the bilinear elastoplastic material model ?

I am working on Abaqus/Explicit(Quasistatic ) for the deformation of the auxetic structure model. Please explain how the plastic input value should be considered from the true stress-strain curve...

05 August 2024 454 3 View

Binder for ZnO nanoparticles in graphite paste electrode?

I have been using paraffin, but the deposited ZnO still detach from electrode. What is the best binder to modify graphite paste electrode with ZnO nanoparticles?

03 August 2024 4,624 3 View

Can i quantify a nanoparticle encapsulated in cell culture medium by hplc?

Hello, if you made a transwell assay where you incubate the cells with a nanoparticle-encapsulated drug and considering that in the oposite compartment you'll have both the free and encapsulte...

03 August 2024 2,730 1 View

Mossbauer spectroscopy Co0.6Mn0.4Fe2O4 MNPs?

Following curve related to Co0.6Mn0.4Fe2O4 Magnetic nanoparticles with extra phase a-Fe2O3. I will appreciate to help me to interpretation this spectroscopy, especially the blue line.

31 July 2024 9,140 2 View

Inquiry on Maximum Nucleic Acid Volume for 2.5 mL Liposome Solution?

I am currently working on a project involving liposomes and need to determine the maximum volume of siRNA that can be added to a 2.5 mL liposome solution with a total lipid concentration of 10...

30 July 2024 6,420 1 View

Christopher Heard

What are you trying to calculate? Structures, properties, or just energies? Either way Quantum Espresso is an example of a free to use package, and has a good forum for support.

Jaafar Jalilian

Dear Vinod,

It is dependent on which physical or chemical properties that you want to calculate.

As reza said PWSCF (Quantum Espresso) is a free suitable code for calculating electronic, elastic and magnetic properties of materials.

Robert Temperton

I am not massively experienced with DFT, but have used CASTEP before which I believe is free for academic institutions. But as others have said, it depends on what you want to calculate.