Absolute position of HOMO and LUMO in quantum espresso?

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How to generate coarse grained force field parameters (.ito and .top files) for Gold nanoparticles?

I have generated a full atomistic Au nanorod. Also it requires to use CG simulation. I cannot find any .ito and .top files for it based on Martini FF. Is there anybody help me? Cheers

27 December 2023 6,971 1 View

P value and level of significance?

I am working with the cause of preference for employees in a specific sector using PLS-SEM. My model fits well and all path coefficients are positive. But for one hypothesis or relations p value...

11 October 2023 6,765 4 View

How to export the GCD data of 10,000 cycle from nova 2.1.5 software?

I have 10,000 GCD cycles at a fixed current (Chronopotentiometry) for supercapacitor device. I have to export each GCD cycle in a separate ASCII file. But I want to export the 10,000 cycles in one...

29 June 2022 4,983 1 View

What is the mechanism of transporting electrons in ETLs by amorphous thin layers of oxides like niobium oxide?

Hello everyone, Hope you are doing well. I am working with the electron transport layer (ETL) of perovskite solar cells. I have come across several amorphous metal oxides being used as effective...

25 March 2022 730 3 View

Reaxff MD simulation?

who can help me to learn this method of molecular dynamic simulation or will it provide me with educational material?

01 September 2021 9,098 7 View

I've yield stress and strain hardening data. how to get plastic strain from that so that I can use it in abaqus plasticity model?

I am trying to model elastic plastic material in abaqus. I have yield stress data and subsequent strain hardening data. How can I get plastic strain data from there? suppose I've 50 Mpa as my...

26 January 2021 2,748 3 View

What is the minimum possible amount of ammonium polyphosphate-based flame retardant in V2 grade flame retardant in polypropylene?

Formulation based on ammonium polyphosphate prepared with flame retardant degree v0 but the percentage of this material used is high. On the other hand, the market needs a V2 grade delayer, so I...

17 October 2020 9,295 0 View

Response surface method (RSM) vs other statistical tools?

Dear RG community How significant will it be to use RSM which explores the relationships between several explanatory variables and one or more response variables in predicting values based on...

04 September 2020 8,617 3 View

Importance of considering error in laboratory equipments and machinery?

Hope you all doing great... I was doing some experiments in lab and found a descrepancy of an estimated 15-20% which to my surprise shouldnt have been there and finally after consulting my friends...

29 August 2020 8,105 4 View

NPDF or INSPIRE?

Dear RG community National post doctoral fellwship or Inspire faculty are the two most sought out pdf positions by indian researvhers especially from engineering fields. What is your take on both...

23 August 2020 1,414 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

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

Can we isolate microplastic from sludge sample without using vacuum filter..?

isolation of microplastic from sludge sample using centrifugation ..

23 July 2024 6,418 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

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

Assuming that the central philosophy of the Schrodnger equation is the cat in a box paradox, can this phylosipy be adjusted?

We assume that the cat in a box paradox may allow an additional approach to include multiple cats in the same box. We can now see two seemingly different views, quantum and classical. The...

13 July 2024 8,233 4 View

Why does total carboydrate content decrease when increasing the vacuum degree?

I have conducted a survey on the "effect of vacuum drying conditions on carbohydrate content of angelica.S". The result show that, when increasing the vacuum degree, the carbohydrate content first...

13 July 2024 592 1 View

Unification of General Relativity and Quantum Mechanics is possible ?

How can anyone develop a theoretical framework that successfully unifies general relativity and quantum mechanics? how this new theory should accurately describe gravitational interactions at...

10 July 2024 5,040 8 View