Amarjyoti Das

10 Questions 16 Answers 0 Followers

Questions related from Amarjyoti Das

Can anyone explain me in a simple way how Density functional theory determine IR and Raman spectrum?

I want to briefly know, how theoretically IR and Raman spectrum of a particular optimised structure is estimated using DFT. Actually I want to know what is the basic theory behind this in a brief way.

11 February 2022 1,369 2 View

Can anyone help me how can I explain the questions using DFT computation?

A reviewer has commented on my paper. 1.Computational details needs complementary information as minimization and integral accuracy,SCF convergence,the minimization follows a standard route or...

23 August 2021 233 6 View

Is it possible nanosheet-gas absorption process is exothermic i.e -Ead (Ead= Enanosheet+gas - Enanosheet-Egas) and Q>0 simultaneously?

How can I analysis that a nanosheet -gas absorption process is exothermic and also found that electron is transferred from gas to nanosheet i.e Q>0. Is it possible?

04 October 2020 7,420 1 View

How doping altered the energy gap of a nanostructure?

I have designed a nanostructure having group 13 atom but when I doped with group 12 and group 14 atom energy gap changes dramatically. The energy gap values (Eg) are the order of group 13 pure...

13 August 2020 4,138 8 View

How can I analyse the character of bond between atoms using Mulliken charge analysis?

How can I know the bond between atoms is showing ionic or covalent bond character using Gaussian-09 software through Mulliken charge analysis?

24 June 2020 6,703 4 View

What does the positive and negative adsorption energy indicates? How can i interpret this outcome?

I am studying adsorption of certain gas on nanosheeet using DFT. I have calculated the adsorption energy using Gaussian-09 simulation. Certain values are +ve and few are -ve.

06 April 2020 6,269 4 View

Even number atom cluster has greater HOMO-LUMO gap than odd number atom cluster why?

HOMO LUMO gap of even number atom binary cluster is lager than odd one...what will be the reason behind this outcome?

02 April 2020 9,642 4 View

Can anyone help me, how to calculate molecular electrostatic potential surface for nanosheet using gaussian ?

while i am going to calculate ESP with different basis set after optimization it will always become green surface. I am applying different mixed basis set but results becomes always same.

30 March 2020 7,923 3 View

Can anyone help me, how to draw 2D structure like nanosheet using Gauss view 5.0?

GaussView is a molecular structure designer software to help you prepare input for submission to Gaussian and to examine graphically the output that Gaussian produces

09 February 2020 2,392 4 View

What is the appropriate procedure to calculate Basis Set Superposition Error (BSSE)?

In case of binding energy calculation, some author mention it; but they do not provide any information about methods they employed.

09 February 2020 7,476 10 View