Yuvam Bhateja

9 Questions 9 Answers 0 Followers

Questions related from Yuvam Bhateja

How to perform wannier transport with externally supplied hamiltonians?

Dear peers, I am trying to perform quantum conductance calculations using wannier90. I would like to use an LCR transport style for defective graphene nanoribbons using externally supplied...

27 February 2025 9,604 1 View

How to define principal layer in Wannier90 transport calculations?

Dear experts, I am trying to compute the quantum conductance of a defective single-layer graphene ribbon using Quantum ESPRESSO+Wannier90. I used an orthorhombic graphene cell with 24 atoms in it...

16 January 2025 5,828 0 View

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 2,360 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 2,160 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 1,844 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 9,419 4 View

What is the band gap energy of a terpene gas-limonene?

I am running some DFT calculations on several terpene gases including limonene. I want to know the bandgap energy of this gas in order to verify the correctness of my calculation

26 March 2020 9,120 0 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 6,210 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 871 3 View