What are the general rules for basis set selection in DFT,TD-DFT job performing for Schiff base type ligand and its metal complex?

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For an in-vitro drug release study, what molecular weight cut-off (MWCO) dialysis bag is required for a 117 kDa protein?

kindly reply me. Thanking you in advance.

05 August 2024 7,727 4 View

How can we identify (in silico) the interacting amino acid residues or the nucleotides involved in the Protein-Protein / Protein-RNA interaction?

Hello! everyone, I am trying to study in silico Protein-Protein and Protein-RNA interactions. Now, is there any tool with which I can identify the interacting amino acid residues or the...

14 July 2024 950 2 View

Any suitable Animal models to evaluate Mast cell stabilizers?

I am looking for an in-vivo model to evaluate standardized herbal extract for its potential as a mast cell stabilizer.

14 July 2024 779 0 View

What is the mathematical expressionof theoretical yield strength calculated considering solution strengthening in stainless steel 316L?

In the expression for solid solution strengthening model that has been widely used in the literature use a linear form consisting of strength coefficient, and concentration of elements in wt.%....

11 July 2024 4,476 3 View

How to insert cholesterol inside DPPC membrane by replacing same number of DPPC molecules in GROMACS?

I am trying to insert cholesterol inside the DPPC membrane by using gmx insert_molecules -replace. But number of DPPC molecules replaced is much higher than the number of cholesterol inserted?...

30 June 2024 4,160 2 View

How to synthesize Dichloro(p-cymene)ruthenium(II) dimer in a good yield?

Suggest some procedure where i can synthesize [Ru(p-cymene)Cl2]2 in a good yield.

23 June 2024 9,244 2 View

Analysis of microbial biomass for nutrient cycling?

It will be an honor, if anyone can suggest the standard methodology for analyzing nutrients(N,P,K) in soil microbial biomass

23 June 2024 3,850 4 View

Can i use polystyrene as a matrix in a hybrid COMPOSITE?

fiber powders will be used as a reinforcement.

23 June 2024 10,027 3 View

After expert validation of the research tool for data collection, what should be done first after piloting. Reliability analysis or factor analysis?

Which would be prefered first (factor analysis or reliability analysis of a Likert type scale)

19 June 2024 9,378 4 View

Which media will produce more biomass in saccharomyces cerevisiae?

Dear all, For higher biomass for saccharomyces cerevisiae which media is suitable in shake flask? 1. YPD media 2. Basal salt media and what is the optimum C/N ratio ( 5:1 /10:1). Thanks &...

18 June 2024 2,106 0 View

Can you connect an HPLC to a Mass Spec only at a certain time point?

Can anyone explain this method? Especially the last statement where it says only at 1.5 to 2.5mins was the MS/MS connected to the UPLC. How is that possible, is it a feature in this specific...

11 August 2024 8,141 3 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

GC-MS retention index prediticon?

Hello experts, Does anyone know any free software about retention index prediction ?

08 August 2024 7,403 2 View

Separation of organic acids-HPLC?

Hello What should be done to separate and identify organic acids in HPC when their RetTime is the same?Like oxalic acid with Propanoic Acid.or acids that have a very close RetTime.

07 August 2024 8,782 3 View

How can we use mobile apps for improving students' academic performance?

Mobile apps can be a powerful tool for enhancing academic performance, how can we use mobile apps for improving academic performance

04 August 2024 9,492 0 View

Can anyone provide me with molecular docking softwares/ websites?

Molecular docking software/ websites?

02 August 2024 8,704 7 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 you draw a coordinate bond between a metal and donor atom in metal complexes, using discovery studio visulizer software?

Hello,, The metal complex ligand appears incomplete in the screen of the discovery studio visualizer

30 July 2024 3,354 1 View

How to improve peaks separation in HPLC?

Hi everyone, I'd like to better separate two close peaks coming from a bioconversion sample, I'm currently using a C18 KromaPhase 4,6mm Ø.I. SCHARLAU, particle size (µm): 10, pore size (Å): 100,...

30 July 2024 435 3 View

Simulation of metal drawing by Abaqus with UMAT?

Hello, colleagues. Recently, I have been working on a metal processing simulation with my UMAT in Abaqus. I have outlined the corresponding simulation, but I keep encountering issues that cause...

30 July 2024 7,062 1 View

Sergei Nikitin

Dear Bhriguram Das ,

Please take a look into the papers:

Article Assessment of ten density functionals through the use of loc...

and

https://www.researchgate.net/publication/305384016_Activity_of_phenoxy-imine_titanium_catalysts_in_ethylene_polymerization_A_quantum_chemical_approach

(the supporting info)

Br,

Sergey

T. H. Al-Noor

https://www.researchgate.net/.../Why_does_my_TDDFT_calculation_...

Sikandar Khan

Read this article, it maybe helpful for you.

Assessment of ten density functionals through the use of local hyper–softness to get insights about the catalytic activity: Iron–based organometallic compounds for ethylene polymerization as testing molecules