Orbitals Are Mathematical Pick up almost any introductory chemistry textbook and you will find an orbital depicted as a tangible object: a lobed shape around an atom, a probability cloud you could...

Try the code yourself! Click the following button to launch an ipython notebook on Google Colab which implements the code developed in this post: Happy New Year! One of the most visited posts o...

The Problem I came across an issue on a project I was working on a few years ago which, for whatever reason, popped into my head yesterday whilst building a shed. I was working on a method for rec...

Try the code yourself! Click the following button to launch an ipython notebook on Google Colab which implements the code developed in this post: In 1950, Chaim L. Pekeris wrote to John von Neu...

Try the code yourself! Click the following button to launch an ipython notebook on Google Colab which implements the code developed in this post: The Problem In computational chemistry, calcul...

The Problem AM1BCC charge calculations are painfully slow. A single ligand can take minutes instead of seconds, making high-throughput workflows impractical. The culprit? Unnecessary geometry opti...

Try the code yourself! Click the following button to launch an ipython notebook on Google Colab which implements the code developed in this post: The Problem Have you ever wondered if you coul...

The Problem The Schrödinger equation is at the heart of quantum mechanics serving as a foundation for understanding the behavior of subatomic systems. In the context of quantum chemistry we normal...

Try the code yourself! Click the following button to launch an ipython notebook on Google Colab which implements the code developed in this post: The Problem What is the easiest way to paralle...

The Problem DearPyGui, available at https://github.com/hoffstadt/DearPyGui, is a robust and speedy Graphical User Interface (GUI) toolkit designed for Python, boasting minimal dependencies. I’ve b...