What computational or experimental techniques are most effective in predicting and optimizing MOF selectivity?

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I have get this error when i calculated the geometrical optimization for prco3, it takes 12 hours until gives this message in the outputfile?

Fatal error in MPI_Allreduce: Other MPI error, error stack: MPI_Allreduce(1628)......: MPI_Allreduce(sbuf=000002459254A180, rbuf=000002459F86A140, count=4851, MPI_DOUBLE_COMPLEX, MPI_SUM,...

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Why Do TDS and EC Increase with Larger Wastewater Volumes, While BOD and COD Decrease?

I have carried out MFC experiments on three different volumes, 50, 500 and 1000 mL of wastewater. Results after MFC treatment shows that TDS and EC are more in larger volumes of water i.e. TDS and...

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Can we mark 'EFL Learners shifting from general digital to AI technologies' as technological transition?

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How to set the environment variable for incorporating the GD3 dispersion in G16 for performing calculations using the OPBE functional?

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05 August 2024 1,494 2 View

How to convert g/kg Humic acid dose to kg/ha?

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How prion can cause disease?

how is prion can cause disease

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Bangladesh government's reported plan to use lethal force against protesters? We need help Urgently ?

Please Help Us Urgently

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Has anyone used Jump 2 before?

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Help on understanding the implementation of Mori Tanaka method on MATLAB?

I am new to Micromechanics and having similar problem with understanding the implementation of the formula's. I would appreciate if anyone can guide me on how to go about getting a scalar value...

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"How has Leader Sheikh Hasina's government allegedly responded to student protests, including the reported killing of over 500 students ?

"How has Leader Sheikh Hasina's government allegedly responded to student protests, including the reported killing of over 500 students, as well as arrests, custody, remand, and the involvement of...

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What are the long-term impacts of incarceration on youths' developing brain?

I want to explore the long-term effects of incarceration on a youth's developing brain. I also want to explore research that looks critically at incarceration and punitive measures as the primary...

12 August 2024 862 0 View

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

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How to learn more about SPSS and its Application?

I would like to learn more about SPSS and Its application especially in regards to data analysis. Please suggest me how I can learn more about it. Thank you so much.

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Can I base on reverse DNA sequences to perform alignment, convert to amino acids and GenBank submission?

I have reverse sequences (AB1 format), can I base on reverse DNA sequences to perform nucleotide alignment, convert nucleotides to amino acids and deposit the sequence in GenBank database?

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Baseline drift in HPLC? What causes this?

Hello, Why do i see this baseline drift when i compare my blank (black) to the sample (blue)? Any suggestions as to why this happened? Thank you!

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Text-Communication from the M1 Hand Area using BCI—and then there is Elon Musk?

Willett, Shenoy et al. (2021) have developed a brain computer interface (BCI) that used neural signal collected from the hand area of the motor cortex (area M1) of a paralyzed patient. The...

10 August 2024 7,180 0 View

Has anyone applied Python in the field of textile engineering for data analysis, automation, or smart textiles?

I'm currently exploring the application of Python in textile engineering, specifically in areas like data analysis, process automation, and the development of smart textiles. I'm interested in...

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I have get this error when i calculated the geometrical optimization for prco3, it takes 12 hours until gives this message in the outputfile?

Fatal error in MPI_Allreduce: Other MPI error, error stack: MPI_Allreduce(1628)......: MPI_Allreduce(sbuf=000002459254A180, rbuf=000002459F86A140, count=4851, MPI_DOUBLE_COMPLEX, MPI_SUM,...

09 August 2024 7,615 1 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

How can I use the cif data obtained from rietveld refinement extracted via gsas2, for microstructural analysis using ETEX software?

09 August 2024 7,718 0 View