Beenish Ajmal

12 Questions 29 Answers 0 Followers

Questions related from Beenish Ajmal

Which Two‑Dimensional Materials have high‑Performance Electrocatalysts for Oxygen reduction reaction rather than Hydrogen evolution reaction?

Hydrogen evolution reaction (HER) is the cathode reaction in water electrolysis, while The Oxygen reduction reaction(ORR) is also a cathode reaction. I want to know that which two-dimensional...

08 July 2021 326 4 View

How to convert the Phenol into benzoquinone via DFT calculations?

I am working on the benzene oxidation to phenol theoretically. I want to check the selectivity of phenol through further oxidation of phenol into benzoquinone. So for this, I need to do DFT...

15 July 2020 8,604 3 View

How to calculate the adsorption energy from CASTEP?

How to calculate the adsorption energy from CASTEP? Any one has tutorial about it?

14 May 2018 1,155 5 View

How to calculate the Born effective charge from CASTEP?

Is it possible to calculate the Born effective via CASTEP? If it is possible, then how to calculate it?

26 April 2018 4,658 6 View

How to calculate the Gibbs free energy from CASTEP?

20 December 2017 1,736 9 View

Is DFT+U by GGA is applicable for d10 systems (especially Zn, Cd)?

I am working on d10 systems especially Zn and Cd. I am not sure that DFT+U will apply for these systems? As Zn and Cd has 10 electrons in d orbitals and all states are occupied. If +U by GGA is...

24 October 2017 284 0 View

How to draw the molecular orbital picture for ligand to metal charge transfer, if the Zinc or Cadmium is as central metal and Oxygen as ligands?

I want to ask that how does crystal field theory apply for such systems in which ligand to metal charge tansfer take pace? The Zinc and Cadmium act as central metal and ligands (e.g O, Halogens)...

13 May 2017 6,876 10 View

Do the d orbitals of Zinc and Cadmium involve in bonding with ligands?

Is there any example which has the involvement of d orbital of Zn and Cd with ligands to make bonding? Under which condition d orbitals of Zn and Cd are chemically active and make bonding? Do the...

05 May 2017 8,814 14 View

How dipole moment of H2O molecule and polarizing effect of the OH saturate polarizability of surrounding atoms in response to light wave field?

Why does dipole moment of water molecule and polarizing effect produced by hydroxyl (OH) group saturate the polarizability of surrounding atoms in response to a light wave field? So the non linear...

26 October 2016 4,149 2 View

What is meaning of Parallel and disperse valence or conduction bands in band structure of crystals?

In the band structure of crystals the narrow or wide valence or conduction band stand for what? Is there some information about interactions between orbitals of elements in crystals?

01 March 2016 5,390 2 View

How OH and H2O Molecules in the framework of crystal adversely affects the optical nonlinearity of crystal?

The presence of OH group and H2O molecule in crystal reduce the quadratic optical nonlineartiy in some inorganic crystals. How does this happen?

23 February 2016 5,705 6 View

Can anyone know how to run the crystal on Gaussian software?

I am using CASTEP but i want to calculate the some properties of crystal like NBO by using Gaussian.

28 October 2015 6,989 11 View