In DFT or HF, is it more expensive to calculate the H matrix or to diagonalize it?

I was wondering: in common DFT (or Hartree-Fock) algorithms/codes, and in particular in solving the Roothan equation, what is the most computationally expensive part: 1- evaluate all the terms of...

01 February 2021 396 2 View

Warning in Lavaan, variance-covariance not positive definite!, model is not identified?

Dear colleagues, I am new to R, I have been using Amos for conducting CFA but came to learn that when dealing with Likert scale, Lavaan in R is a better tool to do such analysis. I started using...

30 December 2020 5,608 3 View

How can i figure out whether nanoparticles in my synthesis crosslinked or not?

i prepare protein nanoparticles. in one of my synthesis i use trifle amount of crosslinker and the nanoparticles stick in the bottom of plate. how can i understand that nanoparticles become...

03 December 2020 559 8 View

What is the best solver in OpenFOAM to study melt-water interaction?

During a severe accident in a nuclear reactor an energetic molten fuel/coolant interaction could happen, where a multiphase flow of a steam-water mixture in a region which contain drops of a...

29 November 2020 8,376 2 View

How can we define columns in 3D PLAXIS model for buildings existing near the excavation?

I started by a model using 3D PLAXIS to study the effect of deep excavations on existing buildings. The building was simulated as a surface plate with a surface load. Now I'm trying to do it as a...

29 November 2020 3,198 4 View

How to read forces from a file and apply them to a specified nodes in ANSYS APDL?

I want to apply different forces for every node. These force values are saved in .txt or .csv file. Can anybody help me to do that using APDL command. I attached Ansys input file for my model and...

15 November 2020 2,883 1 View

Where can I find off targets for Apis mellifera?

I would like to find off target sites for my sgRNA, however the more commonly used off target finders do not include apis meliifera, is there an application or website that would allow me to do...

09 November 2020 3,463 1 View

What is the best method to sterilize hydroxyapatite nanoparticles?

Powder insoluble

08 November 2020 509 3 View

Wrong cell dimension (cosAB)?

All input files with bravais lattice that contains an angle doesnt run in my Quantum espresso. i even tried running them in my friends laptop but the crash file displays the same problem. i hope...

03 November 2020 2,722 1 View

How Abaqus can generate lumped mass matrix with non zero values only at the diagonal ?

Hi everybody I generated mass matrix by Abaqus, but it has nonzero off diagonal values. I need to get lumped mass matrix with nonzero values only at the diagonal. In Ansys I can turn Lump on...

28 October 2020 5,960 4 View

What solvent can I used for Paal Knorr reaction between 6-amino hexanoic acid and 2.5 hexanedione?

I am try to make the Paal Knorr reaction between 2.5 hexnedione and 6-amino hexanoic acid, my problem is type of solvent to use, because 6-hexaminohexanoic acid is soluble in water but I am not...

02 March 2021 4,443 2 View

Is CD44 degraded in lysosome together with hyaluronan after CD44 mediated endocytosis of hyaluronic acid?

Also when RHAMM binds hyaluronic acid, they get internalized, will RHAMM also be degraded? Or both CD44 and RHAMM will be transferred back to the cell membrane? Asking for breast cancer cell line...

01 March 2021 8,169 2 View

I want to performe MALDI-TOF MS for bacterial identification, I would appreciate it if anyone can tell me the matrix solution preparation protocol ?

based on what I've studied on multiple papers, for peptide and protein identification Alpha-cyano-4-hydroxycinnamic acid (CHCA) is an appropriate matrix to use, I also know that the CHCA powder...

26 February 2021 6,799 3 View

It is necessary to reflux the Schiff base and metal salts to obtain metal complex??

24 February 2021 9,166 3 View

Can I use acetic acid with an ELITE WAX Perkin Elmer column for Gas Chromatography?

Hi! I would want to know if I can use acetic acid with an ELITE WAX Perkin Elmer column for Gas Chromatography. This column has a polyethylene glycol phase, but I can't find the manual to check...

22 February 2021 730 2 View

Can you perform the Murexide test on samples fixed in Formalin?

I have a fixed sample and would like to use the murexide reaction to test for uric acid composition. I no longer have fresh samples

22 February 2021 1,328 1 View

Is there an ideal incubation time of RGO-modified SPCE before subsequent use, i.e., electrochemical characterization or further modification?

I notice that upon washing and air-drying of my RGO/SPCE surface and characterizing again via DPV, the current response towards ferricyanide probe significantly decreases. My worry is that the...

22 February 2021 5,324 3 View

What is the best etching method for Mg-Ca alloy?

I have used Picral etchant (4.2 g Picric acid, 10 mL Acetic acid, 70 mL Ethanol, 10 mL distilled water) but it didn't work. Is there any alternative?

21 February 2021 2,558 5 View

When I reacted Bidentate NS Schiff Base with metal salt (M-Cl2) in +2 oxidation state in proportion of (2:1) , getting sticky product ,, why?

When I reacted Bidentate NS Schiff Base with metal salt (M-Cl2) metal chlorides in +2 oxidation state in proportion of (2:1 Schiff base &metal salt) , i was get sticky material Why ? ---~...

21 February 2021 7,970 5 View

Protocol for membrane extraction E. coli?

Hello! I am interested in determining whether a poly-unsaturated fatty acid I have engineered E. coli to produce is being incorporated into the membrane of the cells or if it is simply a free...

21 February 2021 7,447 2 View