## Article on CrysX in Journal of Applied Crystallography [Summary]

Back in 2019, I published an article on CrysX [1], an application I developed that brings crystallography right to your Android device. As…

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# BragitOff.com

## READ-LEARN-BRAG!

## Article on CrysX in Journal of Applied Crystallography [Summary]

## Investigating the Properties of ZnS and ZnS Nanoclusters with DFT+ U Method [Research Summary]

## Decoding Binding Energy, Cohesive Energy, and Formation Energy in First Principles Calculations

## Calculating Adsorption Energy with DFT

## Trapezoidal Rule for Numerical Integration – Python Code and Tutorial

## How to solve SCF convergence issues when running a DFT/HF calculation❓🤔 [SOLVED]

## Creating Molecular Animations as Movies or GIFS using Jmol and FFmpeg

## How to calculate and plot molecular orbitals from a DFT/HF calculation using PySCF❓🤔 | TUTORIAL👨💻

## Numerical Methods for Root Finding – with Python code

## List of freely available molecular or crystal structure visualization software

Back in 2019, I published an article on CrysX [1], an application I developed that brings crystallography right to your Android device. As…

Read MoreBack in 2019, I published a research article in Physical Review B [1] that delved into the structural and electronic properties of bulk…

Read MoreFirst-principles calculations, also known as ab initio calculations, are indispensable tools in understanding the properties and behavior of materials at the atomic and…

Read MoreToday I’m going to show you how to calculate the adsorption energy of a molecule adsorbed on a surface. Adsorption energy is a…

Read MoreIn this blog post, I will explain how to use the trapezoidal rule for numerical integration along with Python code and equations. The…

Read MoreIf you’re running an electronic structure calculation like density functional theory (DFT) or Hartree Fock (HF), one of the most frustrating problems you…

Read MoreJmol is an open-source Java viewer for chemical structures in 3D. It is a useful tool for computational material scientists, chemists, and biologists to visualize and…

Read MoreIn this tutorial, I will show you guys how to calculate and plot molecular orbtials (MO) after density functional theory (DFT) or Hartree-Fock…

Read MoreFinding the roots of an equation, also known as solving for the zeroes, is a fundamental problem in mathematics. There are many different…

Read MoreWhen I first got into density functional theory (DFT) calculations (in 2017), the first crystal structure visualizer I used was BURAI (which is…

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