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

More Vinod Kumar Vadivel's questions See All

Can ImageJ software be used to quantify collagen from Masson's-Trichrome stained images?

I am after quantifying the blue stained collagen in a Masson's-Trichrome stained skin section from an immune deficient mice and compared the same with its WT control. I am curious to know can...

17 February 2021 384 3 View

Which software is best for geochemical data analysis and graphics for Geochemical Modelling of Igneous Processes?

I'm familiar with Geochemical data analysis software such as GCDKit, PetroGraph, and Petroplot etc. which one is best and suitable for doing Geochemical Modelling of Igneous Processes? I need...

22 December 2020 9,300 2 View

How to make a high spatial resolution land use land cover map in a 10 year temporal resolution with respect to Indian scenario?

I want to create a large scale land use land cover change map of a village of India in the 10-year interval. Which one is the appropriate satellite image for this. and anybody kindly explains the...

12 October 2020 3,996 6 View

How to calculate new human dose based on In-vivo animal study results?

I have performed In-vivo study in rate model for new formulation as well as marketed formulation. Based on results new formulation have significant improvement in all PK parameters. Oral dose...

20 August 2020 2,209 1 View

What are the fluorescence based experiments to determine interaction of receptor?

i want information on fluorescence based experiments

17 February 2020 1,805 1 View

What can be the measurement scale for perceived employee performance management?

I am doing a research in Cement Industry with emphasis on perceived employee performance management. I am looking for the measuring scale of the same.

09 January 2020 6,363 3 View

How can we extract lactic acid from the biocrude derived from the hydrothermal liquefaction of biomass?

I am trying to separate lactic acid via distillation, from the bio-crude I got after performing hydro-thermal liquefaction of biomass. however, it seemed very challenging as always other organic...

07 January 2020 9,265 1 View

How can I confirm protein expression from Pichia pastoris colonies?

I was successful with the transformation( pPIC9K vector in Pichia pastoris GS115 strain )and got good colonies in RDB plates after 48 hours. later in MD and MM plates also. Can anyone please tell...

09 December 2019 6,346 8 View

Why only Sulpfacetamide is most suitable drug for eye drop preparation not other sulfa drug?

i want to prepare some sulfa drugs ophthalmic formulation

05 December 2019 8,017 2 View

Requesting community to help me to develop a sequence alignment algorithm...?

Hi, I'm working on sequence alignment algorithms. My background is Computer Science. Given two sequences, what could be the max length of a gap and how many insertions/deletion at one stretch I...

16 November 2019 1,767 10 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

16 June 2021 0 0 View

fatal error

16 June 2021 0 0 View

fatal error

16 June 2021 0 0 View

flexibility of polymers chain

effect of double bond on the flexibility of polymers

07 April 2021 0 0 View

Formulation of polymer color flakes

I am writing to request some information for making polymer color flakes. I would appreciate the help.

17 March 2021 0 0 View

Resistor definition in Piezoelectric bimorph with ANSYS workbench

Hello, good day! I am trying to simulate similar bimorph piezoelectric harvester with below commands. However, the output power doesn't change with resistor value. Please help to find the reason. ET,10,CIRCU94,0 !SET UP RESISTOR R,1,100000 !RESISTANCE VALUE TYPE,10 !SET ELEMENT TYPE E,1,2 !CREATE RESISTOR BETWEEN NODES 1 AND 2 Thanks in advance Regards,

02 March 2021 0 0 View

I need to image mesoporous silica nanoparticles that are in ~100 nm size and do high resolution TEM to look at mesopores. what grids should I use?

Need to image mesoporous silica nanoparticles using the TEM. Also, need high resolution TEM images to see the mesoporous structure. Kindly suggest what kind of grids to use. Thanks, Shatadru

02 March 2021 1,787 2 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.