How to do deconvolution of peaks of XPS (X ray Photoelectron spectra)?

There are many softwares available, but can I know how to analyze XPS using origin or qtiplot etc plotting software?

01 February 2017 9,187 3 View

How to oversome error while using memory more memory in Gaussian calculation?

i would like to do DFT calculation for Crystals using Gaussian. While i tried for ZnO using PBC condition its giving error and asking to allocate more memory. If i give like 2GB memory again it...

01 February 2016 5,797 2 View

How can I find the value of translation vectors, labeled by Tv for calculating band structure of a crystal using Gaussian?

10 November 2015 6,286 3 View

Can we implement a plane wave approach or LAPW in GAMESS (US)?

Since these are being implemented in ABINIT or CP2K for materials science problems, I would like to know the possibility of using the same with GAMESS.

03 April 2014 3,458 1 View

How Relativistic effects is one reason for lanthanide contraction?

The Lanthanide contraction which is the decrease in ionic radii of the elements in the lanthanide series from atomic number 57, lanthanum, to 71, lutetium, is due to poor shielding of the 4f...

01 March 2021 2,272 4 View

Which is suitable for use with Python? MySQL or SQL Server?

Which is suitable for use with Python? MySQL or SQL Server? What is your suggestion?

01 March 2021 3,422 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

Is there a deep reason for using the squared modulus of the wave function as the probability density of the existence of the particle?

I think we were all surprised at the first time we got to know quantum mechanics that the squared modulus of the wave function is the probability density of the existence of the particle? The role...

28 February 2021 6,282 9 View

How to plot the probability paper of Gumbel distribution using R programing?

In R-studio, there are many commands of Gumbel package. Arguments are also different. I`m asking about the alpha parameter of the Copula which must be greater than 1. If this is the one used to...

25 February 2021 5,229 3 View

What software programs can directly simulate Additive Manufacturing Directed Energy Deposition (DED)?

I understand there are a lot of software programs that can simulate DED by going through specific modeling, simulation, and commands. For me, that was time consuming and results were not accurate....

24 February 2021 4,428 3 View

I am looking for a simple software program to model 3D chemical bonds. The purpose is to generate high-quality graphical abstracts. Any suggestion?

Hello everyone: I am looking for a simple software program to model chemical bonds. The purpose is to generate a high-quality graphical abstract for a top leading journal in the field of...

23 February 2021 8,012 3 View

How to estimate 2SLS with different instruments for different endogenous variables?

To be specific, I want to conduct an IV regression in stata with the following three equations. EQ1: Y1 ~Y2 Y3 X EQ2: Y2 ~ Z1 EQ3: Y3 ~ Z2 Both Y2 and Y3 are endogenous. However, Z1 and Z2 are...

23 February 2021 6,266 3 View

How to constrain genetic algorithm input u?

My real system (buck converter) can only take an input of 0 to 1 (duty ratio) and I need to constrain the system so the controller action keeps within this bounds. How can I do this? The code for...

22 February 2021 2,125 3 View

Are there packages (R or Python) for simple models (bucket?) to assess soil water content?

Hi everyone. I am researching droguht effects on soil water drought. I am looking for already implemented functions in R or Python to estimate soil water content from precipitation,...

21 February 2021 2,084 1 View