Does physical adsorption certainly affect band gap?

Anyone can give me some suggestion about physical adsorption affecting band gap?

02 March 2017 4,621 3 View

How can I get the BoltzTrap code?

any one can give me some suggestion?

10 November 2016 6,406 4 View

Any one can give me some suggestion about writing a paper?

09 October 2016 1,167 5 View

Any advised about calculating Oxygen adsorbing on the surface of some materials?

06 July 2016 5,504 7 View

Who can tell me somewhat free program for building periodic structure?

If you knew, please attach the address.

09 October 2015 3,267 0 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

Are there any thermochromic materials that reflect infrared light (~9000nm) at 10C and transmit infrared light at 25C?

So I know some metal-insulators (ex VO2) have thermochromic infrared-reflective properties, but most of these are insulators at low temperatures and conductive at high temperatures. Some...

07 February 2021 1,770 3 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 role of top counter electrode when using perovskite thin-films in photoelectrochemical application?

I am currently working on perovskite based photoelectrodes, but I do not want to replace the counter electrodes including Ag, Au, will it have serious issue in the PEC performance?

13 January 2021 3,408 2 View