How can multiple natural orbitals be visualized simultaneously in chemcraft?

More Noor U Din Reshi's questions See All

How much area/acres of agriculture land can irrigate by 1 cusec of water?

Kindly response

08 August 2024 1,214 2 View

What is meant by baseline of FTIR data?

I got comment on my FTIR data figure from a reviewer. The reviewer said "FTIR data in Figure should be repeated. there is no bassline." I made Y off set comparison graph of FTIR on OriginLab. Can...

03 August 2024 6,070 3 View

I am working on III-V based tandem solar cells.Can anyone explain that solar cells work under forward or reverse biased conditions?

I want to know that n-doped side of solar cell is connected with positive or negative electrode.

20 July 2024 1,348 2 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

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...

16 July 2024 3,981 6 View

How to load Remedesivir drug into mesoporous nanoparticles?

Hello, I want to load Remedesivir (RNA polymerase inhibitor) into mesoporous nanoparticles (MSNs). The issue is drug is temperature and pH sensitive and it degrades quickly. I need advice on its...

01 July 2024 889 3 View

What is the reason of appearance of 2 or 3 peaks in zeta potential analysis of sample?

Hello I have prepared metal nanoparticles and did zeta potential. Normally there is a single peak in sample but now there are 3 peaks. I prepared sample for analysis first I prepared 10 mg/mL...

30 June 2024 1,063 4 View

Is there any research using teacher effectiveness for language learning?

It is a framework to measure teachers effectiveness in language teaching

14 June 2024 5,633 5 View

Which is the best media for revival of Pseudomonas aeruginosa?

Hi I am trying to revive Pseudomonas aeruginosa from frozen glycerol stock and also from cryobeads. But there was no bacterial growth. I used nutrient agar, tryptone soy agar to streak on. Also I...

09 June 2024 6,651 9 View

I THINK... PLEASE GUIDE ME ANY ONE.... ABOUT Goldbach conjecture?

I THINK PLEASE GUIDE ME ANY ONE....? The "weak" Goldbach conjecture posits that every odd number greater than 7 can be expressed as the sum of three odd primes. It is termed "weak" because it is a...

07 June 2024 834 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 269 3 View

Why does everyone use vs code?

Visual Studio Code (VS Code) has become a popular choice among developers for several reasons: 1. **Free and Open Source**: VS Code is free to use and open source, making it accessible to...

07 August 2024 7,013 4 View

My frequency output shows no errors, however, there's no frequency as a result on gausview. Does anyone know what I'm doing wrong?

I'm trying to perform a frequency calculation using Gaussian via MOBAXterm. The output shows no errors, however, there's no frequency as a result on gausview. The option "vibrations" is not...

31 July 2024 631 4 View

How can we calculate the percentage of configuration interaction (CI) in the UV output data of the Gaussian program?

How can we calculate the percentage of configuration interaction (CI) in the UV output data of the Gaussian program? for example: Excited State 17: Singlet-A 5.1359 eV 241.41 nm...

28 July 2024 9,165 2 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

Can you visualize platelets using EVOS ?

Hi all, My lab has Thermo Scientific™ Invitrogen™ EVOS™ FL Auto 2 Imaging System, and I was wondering if I will be able to use it with whole blood, whilst focusing on platelets? The idea would...

24 July 2024 9,337 3 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 determine if a drug binds to a ribosome using a Cryo-EM map?

Hello, I am searching for the binding position of a drug in a ribosome, based on previous work indicating it binds there. The resolution of the ribosome-drug Cryo-EM map is around 2.5 Å. I've been...

19 July 2024 2,155 0 View

Is is possible to calculate the activation energy of Redox Reactions Using Gaussian?

Hi everyone, I'm working on calculating the activation energies for some redox reactions using Gaussian, Here are the reactions I'm interesting: Py•−+ 3O2 → Py + 3O2•− Py•− + 1O2 → Py + 1O2•− Is...

18 July 2024 4,418 3 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