Articles tagged with #computational chemistry




Scipy Optimization for Chemistry

in Lessons
#computational chemistry
In this post, we explore how useful Scipy's optimization routines are for chemistry applications.



Lennard Jones Potential

in Lessons
#computational chemistry
The Lennard-Jones potential is a well studied model potential describing the interaction of molecules. In this post, I will explore parameterizing the Lennard-Jones potential using Quantum Chemistry calculations.



Linear Operators in Python

in Lessons
#computational chemistry
In this post I will extend the previously presented simple Schrödinger equation solver using the concepts of linear operators and closures.



A Simple Solver In Python

in Lessons
#computational chemistry
In this post I will present a simple solver of the Schrödinger equation in python based on a real space formulism.