What should be boundary condition on wave function in a continuous potential?

If the potential is a continuous function of x ,say V,(x)= - A ( exp(2|x|/a) -1) ,what should be boundary condition on wave function ? Further ,will it be correct to argue ,wave function and...

11 December 2020 6,617 4 View

How to calculate antibody titre in serum of vaccinated animal using Direct ELISA?

How to calculate antibody titre in serum of vaccinated animal using Direct ELISA? The OD values obtained at different dilution how to determine the cut off OD against which the antibody titre...

31 January 2020 909 4 View

DNA precipitation without ethanol?

Is there a way of precipitating DNA from water without using ethanol? for example, mixing DNA with glycogen and ammonium acetate and then spinning it long enough so the bound glycogen+dna would...

22 August 2019 5,501 6 View

What is the meaning of writting a comment on a published paper ?

When one writes a comment on a published paper , what is actually the intention of the commenting author ? To point out the mistakes or present complete solution . It is seen that very often...

25 February 2019 6,029 4 View

Multiple peaks of the same compound in LC-MS Analysis?

Dear All, I was analysing some MAAs (mycosporine amino acid like substance) samples. HPLC shows a single peak with RT 4 wavelength 333nm. so I thought it is a pure compounds. To know the mass of...

21 August 2018 9,698 3 View

Silicon atom types in Charmm36 ff?

Hi, I want to simulate a ligand containing Silicon atoms ( present in the aromatic form as well). I wanted to ask if anybody could let me know the presence of silicon atom types in Charmm36...

14 June 2018 4,648 3 View

Can I use PVP instead of Sodium acrylate for the synthesis of graphene oxide magnetite nanocomposites?

It says that sodium acrylate is used as a stabilizer and to improve solubility of the precursors. And without its presence the particles aggregate. Can I use PVP instead??

12 June 2017 7,979 3 View

How the score is optimized in multiple sequence alignment?

Can anybody guide how a perfect alignment is obtained or constructed which can be compared with balibase alignment with baliscore? If we consider total conserved column score then it is possible...

05 December 2016 6,817 1 View

Having two soil type (A, B) and extracting with either solvent C or solvent D. C-D value (recovery) is my interest. How to compare A, B on this?

07 June 2015 7,697 8 View

Can any one tell me the X-ray absorption coefficient of YIG for Cu K-alpha radiation ?

I want to do the stress measurement of my YIG thin films by XRD, where the XRD pattern will be recorded at different penetration depth of x-ray. To calculate the different penetration depth we...

10 December 2014 1,089 3 View

Can polymer concentrations be calculated based on the number average molecular weight?

Hello, I spin-cast two different polymers onto wafers and measure their height as a function of initial concentration. For polymer A, I have the weight-average molecular weight (Mw) as well as...

28 February 2021 7,882 2 View

How to resolve Gaussian error termination " Error termination via Lnk1e in F:\G16W\l103.exe" for TS(QST3)?

When I run the job for TS(QST3) in gaseous phase, it was completed without any error. But when I add water in CPCM model it terminated with an error: Inconsistency: ModMin= 2 Eigenvalue=...

21 February 2021 3,198 2 View

Using the Pfaffl method: Is it possible that the ratio of the calibrator does not equal 1?

Hi all, I have a question regarding calculations using the Pfaffl method. I have 3 groups per experiment: 1 control group (calibrator) and 2 treatment groups with 6 to 7 biological repeats per...

19 February 2021 8,351 2 View

How to calculate radial distribution function (RDF) of a complex from Ab initio MD simulation trajectory?

Hi all, Is there any software or webserver to read the molecular dynamics (MD) simulation trajectory which obtained from Ab initio MD simulation to calculate the atom-atom radial distribution...

25 January 2021 9,474 3 View

Solving diffusion- reversible chemical reaction equation: How to solve both terms numerically?

I am using finite difference method to discretize the parabolic equation (explicit method), but confused about the chemical reaction term. Solving the generic equation for i specie involves a...

24 January 2021 1,149 18 View

Doubt in DFT geometry preparation?

Hi all, I am trying to perform some ab inito DFT calculations using cp2k code. I have a unit cell of 120 atoms and would like to know how to refine or reduce the number of atoms in the unit cell...

20 January 2021 6,024 3 View

Why it is required to optimize a unit cell generated from cif lattice parameters and atomic coordinates during ab initio solid state calculations?

A cif file represents a unit cell with minimum energy. My question is, in the start of any ab initio calculation for unit cell generated from the cif file, why we are advised to optimize cell...

19 January 2021 9,883 3 View

Is it possible to calculate entalphy of LiBr/H2O or another solution if we know correlation of specific heat without using any software?

Is it possible to calculate entalphy of LiBr/H2O or another solution if we know correlation of specific heat without using any software?

17 January 2021 5,522 3 View

What is the best way to calculate electrical conductivity of semiconductors and the same system with a layer of oxide using Quantum Espresso?

I have tried BoltzTrap, and EPW but I'm not sure whether Boltzmann Transport Equation is a right approach for a complex system (semi cond. + an Oxide layer or even the semiconductor itself). Also...

11 January 2021 4,597 4 View

How to calculate IR and RAMAN spectra form Born charge ?

I am using crystal 17 for my solid state ab initio calculations. For some reason the program is not able to produce the Raman spectra but have generated born charges. Is there any way to produce...

11 January 2021 2,317 2 View