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Questions related from Adnan Ali Khan
Hello Is it possible to compute intermolecular interactions in a mixture of solvent using DFT tools in Gaussian-09 or GAMESS US, DMOl3 or any other computational chemistry code? For example we...
06 December 2020 7,493 3 View
Hello Dear all I need the .cif file of unit cell of g-C3N4 nanosheet as I mentioned in the attached file. Please if someone has this unit cell in .cif format please provide it to me. Best...
13 July 2020 2,923 2 View
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...
21 June 2019 9,409 2 View
Hi I am studying interaction of Li ion with the carbonyl based compound as mentioned in the attached figure. In the attached figure I mentioned the results of Gaussian 09 code. In Figure A it...
01 March 2019 319 3 View
Hello Dear Gaussian 09 User's I am trying to optimize a geometry containing 72 atoms i.e. C, H, O and B and 336 electrons. I am doing this calculation on Intel Xeon server having 20 core / 40...
05 January 2019 2,171 5 View
Hello For studying solvation free energies in DFT computation mostly used "Implicit and Explicit Solvation Models". What is the main difference between these two models? Thank you.
30 November 2018 7,965 6 View
How to calculate thermodynamic properties at different temperatures from Gaussian hessian output file using THERMO.pl script???
08 September 2018 4,991 3 View
