Why does the work function of ITO increases when it is treated for UV-Ozone?

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What is the problem with ibrave=-12 in Quantum Espresso?

I was trying to relax my monoclinic structure, but after the calculation in the output file the lattice vectors are written instead of lattice parameters for next scf calculation. From the lattice...

31 March 2024 7,332 3 View

Is it possible to restart a incomplete DFPT phonon calculation in VASP?

Up-to a certain number of Degree of freedom calculation in done and calculation is stopped. Is there any way to restart the calculation right from the particular degree of freedom ?

30 January 2024 7,950 2 View

What does exactly mean different columns of a ().trace file from BoltzTraP?

like Ef[Ry] T [K] N DOS(Ef) S s/t R_H kappa0 c chi

04 January 2024 5,997 0 View

How to calculate thermoelectric properties using BoltzTraP?

03 January 2024 9,540 2 View

Can any one help me to how to run Wannier90 in VASP?

22 November 2023 6,035 1 View

Is there any open access (or paid) supercomputing facility where I can submit DFT calculations (VASP , QE) ?

26 October 2023 7,662 2 View

How to find the efficient high symmetric k path for electronic band structure calculation of mono layers?

How to find the efficient high symmetric k path for electronic band structure calculation of mono layers? How it (path) is different that for the bulk structure?

26 October 2023 9,907 2 View

Is there any way to estimate the nature of bonding between atoms by DFT calculation?

17 October 2023 9,114 8 View

How to calculate band structure with hybrid functionals (HSE06)?

As I come to know that non SCF calculation can't be done with HSE06, there are many post regarding the calculation of the same, I am confused with modified IBZKPT file. Can someone please explain,...

10 October 2023 231 0 View

What are the lebelling of each column in in DOSCAR with LORBIT=11 in VASP?

I can not able to figure out which orbital(px,py,pz etc) corresponds to each column in VASP output file DOSCAR

21 September 2023 6,490 1 View

• What the possible Persistent Organic Pollutants and Heavy metals present in fluorspar, sediments, and water bodies around its mining area?

Approximate concentrations are require in compared with the WHO permissible limts

11 August 2024 2,723 1 View

Which type of compound does lamda max of 218 indicate in a uv-vis spectrum of a partially purified compound through column and TLC?

A crude extract of fungal culture using EtOH was subjected to column and TLC and partially purified compound was obtained. UV vis spectrum of the compound/s has max absorbance at 218nm. The...

11 August 2024 9,801 2 View

Controlling for pupil light reflex when analyzing pupil size time course?

I used eye tracking to examine how participants from two different populations (A and B) react to an image. Participants in population A exhibit larger pupil sizes over time, but they also have...

10 August 2024 3,229 0 View

Basis set and input instruction to calculate HOMO and LUMO using Orca for Imidazolium based organic salts?

Hey there, As a synthetic chemist delving into theoretical calculations for my imidazolium-based organic molecules, I would greatly appreciate any guidance on the appropriate input instructions...

09 August 2024 5,444 7 View

Is there any way to quantify bacterial and fungal cells in their mixed culture?

I am working in fungal fermentation of soybean meal and there is bacterial growth in them at times. I am trying to quantify fungal cell counts and bacterial cells; but I haven't been able to do at...

07 August 2024 7,535 4 View

Stability of the Solar System: Insights from Einstein’s Equations ?

The stability of the Solar System is a complex subject that blends the classical framework of Newtonian mechanics with the modern insights provided by General Relativity (GR). Understanding this...

07 August 2024 2,569 1 View

Separation of organic acids-HPLC?

Hello What should be done to separate and identify organic acids in HPC when their RetTime is the same?Like oxalic acid with Propanoic Acid.or acids that have a very close RetTime.

07 August 2024 8,782 3 View

What procedure should I follow for current controlled PPy film electrochemical deposition on ITO?

For example, I perform passivation process before electropolymerization of Py for adhesion to titanium surface. Is a similar or different procedure required for ITO? If necessary, I would be glad...

06 August 2024 3,176 0 View

Why activated CAR-Jurkat cell could not kill targets?

Previously when I co-coluture anti-CD19(FMC63) CAR-Jurkat with Raji with E:T=5:1, Jurkat can eliminate Raji in 24h. However, when I test another CAR construct, although I can dectect totally CD69...

06 August 2024 641 2 View

How can I measure the thickness of thin film by Uv-Vis?

06 August 2024 7,810 3 View