Surinder Kaur

3 Questions 4 Answers 0 Followers

Questions related from Surinder Kaur

Is Phonon dispersion calculation required for defected two dimensional sheet?

Hi Everyone, I am a newbie to VASP code. I am studing the effect of vacancy or doping of non-metal atom in two-dimensional nano sheets. Before adding vacancy or impurity,...

07 July 2019 4,582 3 View

Why bonds are breaking while relaxing a two dimensional sheet?

Hi everyone, My query might look silly but I am new to VASP. I am trying to reproduce few results for learning purpose. I took a two dimensional MoSSe sheet. I have added...

06 June 2019 2,403 4 View

How we can calculate electrophilicity and hardness of chemical systems with the help of density functional theory??

Computational chemists

05 May 2017 4,012 0 View