Collaboration in DFT calculations

More Mansoor Akhtar's questions See All

Masonry Interaction Module ABAQUS?

I am simulating interlocking / dry stacked masonry in Abaqus. I am using a friction coefficient of 0.6 for my model as it is stated in the previous research as well as in the base paper. The...

16 July 2024 5,047 0 View

Can anyone please let me know which chemistry set I need to use?

Hello everyone, I am working on hydrogen-diesel combustion using a sector mesh in ANSYS Forte with premixed Hydrogen.

14 June 2024 364 0 View

How is the liquidity of Bangladeshi Banks now a days?

Wanna know the conditions initially

20 May 2024 4,075 1 View

Do dog owners really know their pets?

Hello, my name is Manahil, and I am a Foundation Veterinary Nursing student, studying at Plumpton College. For my final year research project, I am conducting a study into how well dog owners know...

06 March 2024 7,131 5 View

Selective versus routine episiotomy?

selective versus routine episiotomy

22 February 2024 880 1 View

why transcriptomics and comparative genomics are chosen as the primary methods for investigating fungicide resistance in Alternaria alternata?

Elaborate on why transcriptomics and comparative genomics are chosen as the primary methods for investigating fungicide resistance in Alternaria alternata?

12 February 2024 4,401 1 View

Can any one provide me a LaTex template like as given in image?

I am writing an article for Elsevier in two-column format Can one help me find the template? I have the code, but I can't set up the title page and can't add the logos in the proper positions. Thanks

18 January 2024 1,853 2 View

How to dissolve vitamin E in PBS and tween 80 for a standard curve?

Vitamin E, being strongly hydrophobic, tends to not dissolve in PBS/ PBS + tween 80/ethanol. Is there any way to solubilize vitamin E in PBS while preparing a standard curve for drug release? And,...

30 December 2023 2,960 4 View

How can I clip ERA5 UTCI gridded data by the extent of a buffer?

I have ERA5 UTCI gridded data in NETCDF format, which I have opened in QGIS and ArcGIS Pro. I would like to extract the portion of the UTCI data by the extent of a buffer zone shape file layer...

12 November 2023 827 2 View

Want to do Post doc.?

I am Associate Professor in School of Botany, Minhaj University, Lahore, Pakistan. My specialization is in Agricultural Sciences (plant pathology). I have done my Ph,.D in 2016 from Faculty of...

29 October 2023 7,367 1 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 269 3 View

Interested in a SCOPUS collaboration?

Hi RG family. My team and I are working on some SCOPUS publications and we need co-authors who are willing and capable of undertaking both qualitative and quantitative-based studies. The scope...

02 August 2024 7,843 0 View

Is there any Indian Company or Startups, from any universiy or IITS, which manufacture Gas Chromatography instrument , i want to make a custOmized G?

or we can collaborate

01 August 2024 6,705 2 View

Have you heard about Technological Surveillance on Oceanographic Research Vessels?

It is important to highlight that technological surveillance on oceanographic vessels is a collaborative effort in which different specialists work together to effectively leverage technology in...

31 July 2024 1,633 0 View

Could you try using PeptiCloud and see if it's a useful tool for biology research?

PeptiCloud (www.pepticloud.com) is a bioinformatic platform that allows researchers to organize and share their data for their projects as well as collaborate with others in one place. Through...

28 July 2024 4,762 2 View

How can I find writers for drafting, submitting, and publishing papers?

Looking for paper collaboration writers： Collaboration Model 1: 1.1 Based on the chosen topic, complete the paper writing, select an SCI or SSCI Q1 journal, submit using my QRCID, and complete...

27 July 2024 8,965 1 View

Why Orca calculations take too loong?

Hello! I am trying to calculate the sumatriptan molecule, but it has been counting for five days and it does not stop. It seems to me that it is too long and I am doing something wrong. Please...

25 July 2024 3,364 5 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

Who wants opportunities for scientific cooperation?

Dear Colleagues, I hope this message finds you well. My name is Noor Al-Huda K. Hussein,and I am a researcher specializing in deep learning applications in genetic data analysis. I am currently...

18 July 2024 5,562 0 View

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

Ed Gerck

This is no longer of research interest, only homework asks such questions.

Mona Sunaydih Alsaeedi

What kind of calculations you are looking for???

I do some sort of calculations related to the photophysical features for organometallic / coordination compounds such as EHOMO#LUMO, Abdorbance, Emission energies, and so on