How to calculate Vacuum potential of a surface of a material using quantum espresso?

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Should a defect induced structure be optimized in a DFT calculation?

I'm trying to study the effects of introducing vacancy defects in my material. If I optimize my structure and find the lattice parameter before introducing vacancy, should I again optimize my...

18 July 2024 1,794 2 View

GROMACS: Best restraint to keep ions out of the pore?

Hello everyone, I currently have a protein in a fully equilibrated membrane system. For the analysis I am running, I need to remove Na+ ions from the inside of the pore region. I would normally...

25 June 2024 4,579 4 View

Collaborations between higher education research institutes and Further Education settings in the UK?

I am looking for examples of research collaboration between higher education institutions (e.g. universities) and Further Education colleges (e.g. vocational colleges, adult education settings) -...

06 May 2024 5,088 0 View

Is there a suggested template to follow for a integrative literature review, using Whittemore & Knafl methodology?

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30 April 2024 365 0 View

Blade guard for Leica cryostat?

We have a Leica CM1520 cryostat which we use disposable blades in. Are there any covers or guards available for purchase to protect ourselves when cleaning up or mounting/removing the blade?

08 February 2024 2,478 0 View

Why are my TMS peaks at different ppm?

When analysing two samples with the H-NMR I prepared the two samples the exact same way at the same time, and put them in the H-NMR to measure right after each other. When analysing the results I...

16 January 2024 5,935 1 View

What are some good Study Material for DFT?

I am a beginner in Density Functional Theory calculations. I am using quantum espresso but to calculate phonon interactions, thermoelectric and other properties I feel I need to study basic...

09 October 2023 6,274 3 View

Is healing the soil microbiome effectively linked to promoting human health?

theory: soil microbiome directly influences human gut microbiome and factors of health -> modern, western culture favours and advertises fast food and processed food, which are...

01 October 2023 2,143 2 View

Passage Max for Human Microvascular Endothelial Cells?

Hello, I am new to working with human microvascular endothelial cells (bought from Sigma), and there is varying information on how many passages you can take these cells to and still get a...

26 September 2023 375 2 View

How to implement TB-mBj in my calculations?

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24 August 2023 8,455 0 View

Feedback defines the constitution of an organism?

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11 August 2024 2,483 1 View

Self-Organizing Superorganisms—as envisaged by Nenad Sestan (2018)?

The rate of glucose consumption by the neocortex is reduced by over 80% during anesthesia (Sibson et al. 1998), which disables the synapses (Richards 2002) that are inundated by glial tissue (Engl...

08 August 2024 3,117 0 View

Is it possible to plot the atom-projected band structure using GPAW?

Hi, I'm currently working on a project where I need to plot the atom-projected band structure using GPAW. I've been able to calculate the band structure for my material, but I'm having trouble...

07 August 2024 266 3 View

Is changing the medium during the experiment overestimate the results?

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07 August 2024 2,282 2 View

Should I include H atom into C3N5 when i am doing DFT modelling?

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07 August 2024 8,414 2 View

Measuring the Intelligence of a Species?

Larger brains, which typically contain more neurons, store and transfer more information (Tehovnik and Chen 2015), but the precise relationship between number of neurons and information has yet to...

05 August 2024 1,236 2 View

Are there any good simple systems or platforms to recommend?

In order to show people the beauty of control and enhance enthusiasm for learning control theories, are there any good simple systems or platforms to recommend?

05 August 2024 10,033 1 View

The Curse of Evolution and Complexity?

Brain and body mass together are positively correlated with lifespan (Hofman 1993). The duration of neural development is one of the best predictors of brain size, and conception is the best...

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How can i do multivariate Time Series forecast using MLP, ANFIS and LSTM?

I need the python code to forecast what crop production will be in the next decade considering climate and crop production variables as seen in the attached.csv file.

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Why do exism movements become permanent dictatorship threats within liberal democracy thinking under majority rule-independent rule of law system?

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Muhammad Ali

Have a look at https://www.youtube.com/watch?v=Z8TEpaW7RNc and https://www.youtube.com/watch?v=Tb5iB_3dgmk

Aravinda C V

http://www.iiserpune.ac.in/~smr2626/hands_on/week1/jun30/simple_calcs_qe_mastani.pdf

Qamar Ul Islam

Dear Hannah Jeniffer

These links might be useful, have a look:

1. https://www.researchgate.net/post/How_to_calculate_work_function_of_a_semiconductor_slab_with_Quantum_Espresso_or_other_plane_wave_code

2. https://lists.quantum-espresso.org/pipermail/users/2017-April/038051.html

3. https://www.youtube.com/watch?v=QzmX5P_lNXY

Kind Regards