Is there any software available to draw the energy band diagrams?

I am attaching an image file sample

01 February 2018 906 0 View

Does dynamic provision, statistic provision and forward looking loan loss provisioning have the same meaning?

My question about dynamic provision

09 October 2017 2,835 0 View

How to calculate that elastic constants using quantum espresso?

I am trying to get shear modulus to do so I need to get the elastic constants. Please help me to find how to do so using quantum espresso

03 April 2017 1,511 0 View

What is the most efficient method for calculating standard deviation of earning??

in the attached thesis page 83, please I need help in explaining the proceedre in calculating standard deviation to determine earning volatility

10 November 2016 9,468 0 View

What is the most efficient method for calculating signaling?

10 November 2016 1,943 0 View

A 68 year old man presented with fatigue and back pain. On routine investigations he was found to have a Na level of 132 mEq/L. What are lines of tx?

He has hypothyroidism, diabetes, and hypertension. Last summer he was admitted to the ICU for severe hyponatremia (after a 4 day period of febrile illness). Several investigations we done, no...

12 July 2016 2,767 15 View

What do the number of observations mean?

I want to know what is the meaning of number of observations as the attached table the article is Mandatory IFRS adoption and its impact on analysts' forecasts Tao Jiao , Miriam Koning , Gerard...

03 April 2016 9,654 4 View

What firm year observations mean?

I wish to understand the meaning firm year observations as in tha attached article How Would the Mandatory Adoption of IFRS Affect the Earnings Quality of U.S. Firms? Evidence from Cross-Listed...

03 April 2016 7,920 0 View

Is a Calcium level of 10.56 mg/dl in a 67 year old man who is asymptomatic except for a 1 week episode of back pain 2 months ago worrisome?

02 November 2015 4,752 6 View

How to make an electric circuit course an easy course for civil engineers?

electric circuit course deals with networking and circuit analysis

09 October 2015 8,421 6 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