How to calculate condensed fuki function of an inorganic molecule by using HOMO/LUMO density?

More Smruti Sahoo's questions See All

How to do band structure calculations for organic crystals using Quantum Espresso ?

Hi, everyone. I am trying to perform the band structure calculations for the organic crystals using quantum espresso. The first step (SCF job) is resulted with normal termination. But, there is...

10 November 2017 3,258 3 View

What should be better suitable functional/basis sets for optical properties calculation of the compounds with zinc atoms or any transition metals ?

Calculation in Gaussian 09 only. Some one please suggest. Thank You..

31 December 2016 2,075 9 View

How to obtained the minimum inter molecular distance and angles between the molecules in crystallographic arrangement (crystal structures) ?

Suppose , I have the crystal structures for any molecules, then how to obtained the minimum inter molecular distance from crystal structures ?

04 May 2016 1,264 4 View

How to determine the short-circuit current, fill factor and efficieny theoretically for the organic molecules used for solar cell applicatios ?

basically about the theoretical approach for power conversion efficiency of the solar cells

04 May 2016 2,222 3 View

How can I calculate Wiberg bond index from the Gaussian NBO analysis?

Can someone provide the input gaussian syntax for calculating Wiberg bond index.

03 April 2016 4,136 3 View

How can I install GROMACS (latest version) in Ubuntu 14.04 ?

I have downloaded Gromacs software, but facing problem in installing. Please suggest me. Thank You.

01 February 2016 3,892 7 View

Can anyone please mention about, how to run molecular dynamics simulation in Turbomole software ?

MD Simulations in Turbomole..

01 February 2016 9,769 1 View

How can I do molecular dynamics simulation using cp2k program ?

What are the basic steps for performing molecular dynamic simulation through cp2k in ubuntu ?

07 August 2015 1,392 1 View

Approaching different basis sets in calculations, does it mean that higher basis set will give better result ?

particularly calculations, where GAUSSIAN 09 is being used.

07 August 2015 4,970 4 View

Why are we doing Molecular dynamics simulation? What is the need of it?

Actually in the MD simulation, extreme temp and pressure is needed. we are setting different temp and pressure for our calculation. Actually I didn't get that point, fixing temp and pressure for...

03 April 2015 915 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

1. If I can quantize the atom using this hyperbolic spiral and classical physics, could nature do the same?

If we map as a continuous motion an ionising electron (beginning its journey at n=1) in an H atom, a specific hyperbolic spiral appears (see animation). When we solve this spiral formula, we find...

07 August 2024 5,343 2 View

How are iso-frequency contours plotted?

Let's say we have a standard, regular hexagonal honeycomb with a 3-arm primitive unit cell (something like the figure attached; the figure is only representative and not drawn to scale). The...

07 August 2024 1,937 1 View

Is changing the medium during the experiment overestimate the results?

I am experimenting with cancer and non-cancer cells in a 12-well plate for 4 days with a seeding density 1*10^4/well, however, I noticed that the control group growth rate slows down on D3. Should...

07 August 2024 2,283 2 View

Is it possible to plot the atom-projected band structure using GPAW?

Hi, I'm currently working on a project where I need to plot the atom-projected band structure using GPAW. I've been able to calculate the band structure for my material, but I'm having trouble...

07 August 2024 269 3 View

Should I include H atom into C3N5 when i am doing DFT modelling?

Hi all, my experimental XPS results shown that my C3N5 sample consists of N-H bond, hence in this case I should incorporate the N-H bond into my DFT modelling. However, I do notice several papers...

07 August 2024 8,414 2 View

Are there any good simple systems or platforms to recommend?

In order to show people the beauty of control and enhance enthusiasm for learning control theories, are there any good simple systems or platforms to recommend?

05 August 2024 10,034 1 View

Why do exism movements become permanent dictatorship threats within liberal democracy thinking under majority rule-independent rule of law system?

Exism movements after gaining power within liberal democracies under majority rule and independent rule of law system become permanent dictatorship threats, but why this is the case is not clear...

04 August 2024 8,125 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

The Optimal Experimental Approach for Gene Function Analysis?

What is the most suitable experimental setting to understand the consequences of a particular gene: (1) targeted degradation of the specific transcription factor (TF) of the gene, followed by...

04 August 2024 6,265 1 View