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Questions related from Beenish Ajmal
Why does the HOMO-LUMO gap calculated using ground-state DFT differ from the HOMO-LUMO gap and excitation energies obtained through TDDFT? What are the fundamental reasons for these discrepancies?...
20 January 2025 832 6 View
I am conducting DFT-based VASP calculations to study the non-concerted lattice oxygen mechanism (NLOM) for the oxygen evolution reaction (OER). In the concerted lattice oxygen mechanism (CLOM),...
15 January 2025 245 8 View
Why is a tangent drawn to determine the optical band gap from a UV-Vis absorption spectrum, and how does it relate to the HOMO-LUMO gap?
08 January 2025 9,598 4 View
How should we approach the study of different non-concerted lattice oxygen mechanisms (LOMs) for oxygen evolution reactions (OER) via density functional theory approach, and why is the pKa value...
08 January 2025 2,105 5 View
Why does the HOMO-LUMO gap calculated using ground-state DFT differ from the HOMO-LUMO gap and excitation energies obtained through TDDFT? What are the fundamental reasons for these discrepancies?
07 January 2025 1,090 4 View
Hi, I am conducting a UV-Vis spectral study on nanoclusters using Gaussian. Can anyone guide me on how to obtain the UV-Vis spectrum plotted as photon energy (eV) versus intensity (a.u.)? I am...
27 December 2024 9,516 3 View
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 331 4 View
What is the difference between hydrogen atom abstraction and oxygen-insertion pathway for oxidation of benzene to phenol? In a paper ''Mechanism for the Direct Oxidation of Benzene to Phenol by...
20 August 2020 3,235 3 View
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 8,611 3 View
Scandium, yttrium and lanthanum are metals. Scandium has 3d1, 4s2 valence electrons, yttrium has 4d1,5s2 valence electrons and lanthanum has 5d1, 6s2 valence electrons. So Scandium, yttrium and...
10 January 2019 6,062 3 View
How to calculate the adsorption energy from CASTEP? Any one has tutorial about it?
14 May 2018 1,161 5 View
Is it possible to calculate the Born effective via CASTEP? If it is possible, then how to calculate it?
26 April 2018 4,664 6 View
How to calculate the Gibbs free energy from CASTEP?
20 December 2017 1,743 9 View
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 287 0 View
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 6,880 10 View
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 8,828 14 View
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 4,154 2 View
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 5,394 2 View
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 5,711 6 View
I am using CASTEP but i want to calculate the some properties of crystal like NBO by using Gaussian.
28 October 2015 6,993 11 View
