In Quantum espresso what is K_POINTS crystal_b tpiba automatic? What is relation between them? what should be used and when? what relation in them?

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In Chip-seq, what will be the impact of adding proteinase K before removing the magnetic beads?

I was following this chip-seq protocol https://www.cellsignal.com/products/chip-kits-reagents/plus-sonication-chromatin-ip-kit/56383 what will be the consequence if on the following state "VI....

20 July 2024 5,612 0 View

Which country is best for the master degree in data science?

I am currently studying in Nepal

26 October 2023 639 3 View

What is difference between the fertility level of hybrid progeny produced through genetic and cytoplasmic genetic male sterility??

Ratio of fertile and sterile progeny

06 June 2023 2,555 0 View

What are the current trends of research in linear algebra?

Open problems in linear algebra.

13 April 2023 5,213 1 View

What is the interpretation of this PCA Biplot??

Principal component analysis

04 February 2023 8,522 0 View

Can heritability be negative value??

What are the reasons for negative broad sense heritability ??

21 January 2023 475 0 View

Is it essential to add 0.1 or 0.2% FBS in DMEM while inducing cilia formation under starvation?

I tried different combinations of starvation situations with RPE-1 cells, but used serum free DMEM while starvation (as mentioned in some of the related papers of the field). But I didn't get...

19 January 2023 2,830 2 View

How co-contamination of fluoride and arsenic & arsenic and lead affect rice food chain in comparison of individual contamination?

Co-contamination of fluoride- arsenic , arsenic-lead are prevalent due to geo-genic issues. Sometimes they are also associated with high iron content in ground water. Is co-contamination behave...

18 May 2022 539 3 View

Can I draw different isomeric structures (on the basis of axial equatorial methyl group attached in a ligand) in pdb format in any software?

Actually my synthesized macrocyclic ligand has three different isomer. Now when I want to draw these in pdb format then no option is found to mention axial or equatorial group. If I don’t mention...

26 April 2022 2,675 0 View

Cooling of gas of volume V Nm3/h from 650 deg C to 200 degC?

In a cyclic batch process I have a gas of volume V Nm3/h at 650deg C (generating for 10 minutes) which needs to be cooled to 200 degC. Instead of adding ambient air directly or using spray water...

22 June 2021 984 1 View

How to understand this crystallographic phenomenon of low temperature crystals in zeolite?

During low-temperature testing, new diffraction peaks that appear could be indicative of several phenomena. In one of our tests, we observed notable new peaks around 40° and 45° in a specific...

06 August 2024 726 3 View

How to use Density Functional Theory to calculate carrier mobilities of solid system?

Hello, everyone. I have tried to determine carrier motilities of some materials, by Density Functional Theory, using Quantum ESPRESSO. There are a few methods to do it, like a package called...

04 August 2024 8,894 1 View

Why Powder XRD is performed after cruhsing a crystal if Single Crystal XRD analysis of the same crystal has been performed already ?

What information we can get from PXRD analysis other than from SCXRD analysis of a crystal ?

30 July 2024 6,261 4 View

How to know the b axis of a single crystal?

How to apply magnetic field parallel to b axis of any crystal

29 July 2024 4,083 2 View

How can I use DFT-D3 correction ( Siesta version 5.0.1)?

Dear Siesta Users, I installed Siesta 5.0.1 and I want to use Grimme's D3 correction. According to the 5.0.1 manual, I could use a few parameters to include the D3 correction in the...

27 July 2024 5,748 0 View

MDCI module in Orca software?

Dear Researchers, My question is associated with the "MDCI" method in Orca. Please let me clarify my question using a simple example: Suppose we are going to perform CBS extrapolation using "!...

21 July 2024 1,632 0 View

How can I calculate spin texture using Quantum Espresso for non-colinear case ?

I want to calculate the spin texture for the electronic band structure obtained from SOC calculation. Is there any way for calculation of spin texture using quantum espresso??

19 July 2024 8,571 1 View

Is it possible to run the AIMD within a system using virtual crystal approximation (VCA)?

I want to study the thermal properties of a mixed system which is constructed by virtual crystal approximation in VASP. When I try to run the ab initio Molecular Dynamics of this system in VASP, I...

19 July 2024 6,569 3 View

What are the future implications of quantum computing on image processing algorithms?

Image Processing Algorithms, Quantum Computing.

17 July 2024 7,958 2 View

Given the current advances in Super Computation and Quantum Computing, what are the missing link between the Applied AI and Ultra Smart Cyberspace?

In recent years, quantum computing has emerged as a groundbreaking technology with the potential to revolutionize various fields, including artificial intelligence (AI). AI has already made...

17 July 2024 1,398 3 View