Yuvam Bhateja

6 Questions 6 Answers 0 Followers

Questions related from Yuvam Bhateja

Is it possible to dock multiple ligands on nanoparticle surface?

I am trying to make a Silver nanoparticle covered with FMN ligand. I tried docking using AutoDock but only a molecule can be docked on the nanoparticle but more than hundreds are required to cover...

09 October 2020 2,244 6 View

How will charge density affect the capacitance or dielectric constant?

I was separately performing adsorption of terpene gas and methanol on transition metal oxide nanocluster using DFT. I observed a large difference in charge transfer between two gases and metal...

30 June 2020 2,088 2 View

How nanoclusters differs in their selectivity towards adsorption based on their shapes and sizes?

I want to perform adsorption using DFT code but I can only create nanosheet like structure - supercells from primitive and use them to check their adsorbing selectivity towards certain gas. I...

07 June 2020 1,759 5 View

What should be the lattice parameters while simulating a complex organic gas molecule in Quantum ESPRESSO?

I am designing a gas molecule-limonene using Quantum ESPRESSO. In the input file for Quantum ESPRESSO, I have to define the choice of bravais lattice and cell dimension and cell parameters. But...

26 March 2020 9,235 4 View

Which materials/metals have specific adsorbing abilities towards Limonene?

I am working on a project regarding the Terpene adsorbing capabilities of different metals/materials. I wasn't able to find adsorbing properties of any material specifically towards limonene. Can...

05 February 2020 6,134 3 View

What software can I use for computational analysis of gas sensors?

I am working on a project regarding gas sensors using nanoparticles. Is there any software that I can use to computationally analyze the gas sensing abilities of different metals/materials?

05 February 2020 790 3 View