Lalit Kumari

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Questions related from Lalit Kumari

Can anybody tell me the US DOE criteria for hydrogen binding energies for hydrogen adsorption ?

1) I want to know the US DOE criteria for hydrogen adsorption (hydrogen binding energies) 2) I also want to know that for decorated monolayers what should be the range of decorated metal and...

11 July 2025 8,791 1 View

Can anyone provide pdf ?

Computational Insights Into Li‐Doped BeN 4 as a Promising Hydrogen Storage Material Computational Insights Into Li‐Doped BeN4 as a Promising Hyd...

02 July 2025 5,144 0 View

Ab-initio molecular dynamics (VASP). can anybody please help me with these two doubts in AIMD simulation?

1. Firstly i would like ask whether it is okay to run AIMD at gamma point or gamma centered k-mesh (1 1 1)? 2. Secondly, It is very confusing on vasp wikki to know about the tags for choosing...

04 April 2025 2,635 2 View

How to run Selective dynamics in VASP for structure relaxation?

Hello, I want to relax a two dimensional structure decorated with metal using selective dynamics (POSCAR). I have allowed the atom to move only in z direction. But i am not able to reduce the...

20 January 2025 3,376 4 View

Hello, I want to know that how can we plot the pressure V/s Energy graph at constant temperature for showing desorption of H2 molecules in H2 storage?

I am using NIST data base for fluids and easily plotted Temp/ relative Energy graph at stand. pressure but i am facing problem for pressure v/s energy curves as my energy is never coming positive...

29 September 2024 1,498 1 View