Adnan Ali Khan

6 Questions 2 Answers 0 Followers

Questions related from Adnan Ali Khan

How to insert a molecule into periodic system using Material studio graphical interface for DMOl3?

Hello Dear Fellows, I am trying to insert a benzene molecule to a periodic 4 x 4 (111) single graphene layer (20 angstrom vacuum ). The optimized structure of graphene layer are given Fig.1...

07 July 2019 10,014 1 View

How to compute formation energy?

Hello In the attached file I mentioned functionalized graphene. Here I attached CH2Cl group to graphene by replacing one H atom of graphene ring. Now how I compute formation energy for this...

06 June 2019 7,961 2 View

Why X give negative value in dye adsorption?

Hello Dears In my dye adsorption experiment the calibration curve is y = 0.046x + 0.018. Now if the absorption value i.e. y = 0.005 for certain concentration it give me the negative value of X. My...

01 January 2019 7,633 3 View

How to use other solvent instead of Default solven in Gaussain-09?

Hello Dears I am computing solvation energies of Li+ ion (Li+ interaction with benzoquinone in Li-ion battery). I am using SMD model and want to use solvent=ethylenecarbonate but in Gaussian...

10 October 2018 5,089 4 View

How I make an input file for using mixed basis set in GAMESS-US?

Hello Dear I am computing some properties of "Metalloporphyrin" using GAMESS US code. As in Metalloporphyrin there are C, H, N atoms along with Metals i.e Zn, Fe Cu etc. So I want to use...

10 October 2018 2,249 0 View

How to use THERMO.pl with Gaussian 09 code?

How to calculate thermodynamic properties at different temperatures from Gaussian hessian output file using THERMO.pl script???

09 September 2018 8,839 0 View