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sloshy
sloshy
3:21 AM
unfreeze ♫ the heat never bothered me anyway🎶
 
 
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11:01 AM
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Q: Relax calculation is not converging after transition metal substitution doping of TMDC monolayer

Joyal sunnyI'm conducting a relaxation calculation on a monolayer of MoS2 with a 3x3x1 supercell, where one Molybdenum (Mo) atom is substituted with a Palladium (Pd) atom. However, the calculation is not converging. I suspect that the doping of the Pd atom may be causing the structure to become non-physical...

density-functional-theory quantum-espresso computational-chemistry materials-design dichalcogenides
 
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11:24 AM
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Q: How can calculate length or coordinate of any molecule in different quntum state [like (rotational quantum state)j=2] with any software or code?

Rubi AgrawalHow can one determine the bond length of a diatomic or tri-atomic molecule(rot. state J=3 and vib. state v=2) from its ground state bond length (x angstrom) using computational tools or programming code?

vasp molecular-dynamics molecular-modeling python atomic-simulation-environment
 

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