Abhishek ..

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Questions related from Abhishek ..

How to compute molar Gibbs free energy (chemical potential) for single molecule using Gaussian 09 or 16 software?

I want to calculate the Gibbs free energy of single gas molecule (AsH3) using Gaussian 09, but I am confused between "Thermal correction to Gibbs Free Energy" and "Sum of electronic and thermal...

03 June 2024 6,420 2 View

Selection of values for MAGMOM tag in Ti2CO2 ?

I want to calculate the magnetic properties of Ti2CO2 using VASP but I am confused about the MAGMOM tag. What values I must take in my MAGMOM tag for ferromagnetism and antiferromagnetism...

17 May 2023 7,784 0 View

Adsorption of Zn2+ on the metallic surface in VASP?

I am trying to model the adsorption of charged atom (Zn2+) on the metallic surface using VASP. How to apply a +2 charge on Zn in my calculation? Since NELECT assumes total charge (metallic surface...

02 May 2023 5,253 2 View

What INCAR tags and K-points should I take for the ab-initio Molecular dynamics simulation in 2D-structure?

I have performed the structure relaxation of my 2D sheet using VASP which contains 50 atoms. Now i want investigate its thermal stability at 300K through AIMD. I made 2x2 supercell of my structure...

18 April 2023 1,502 2 View

Can anyone suggest me how to define Graphene/ Graphene Nanoribbon and new materials in Synopsys Sentaurus TCAD database?

I want to simulate the GFET/GNRFET using TCAD Sentaurus but I am unaware of the parameters to be used and how to define it in the software while working in the Sentaurus Device Editor (SDE).

15 December 2021 4,451 2 View