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...
The Problem During my PhD I worked with chemists who would need to create energy level transition diagrams for use in presentations and publications such as those seen below. This process took t...
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 Monty Hall problem poses a probability puzz...
The inspiration for this post came from this paper by J. D. Dunitz and T. K. Ha titled: "Non-empirical SCF Calculations on Hydrogen-like Molecules : the Effect of Nuclear Charge on Binding E...
Purpose This post is designed as a supplement to my Python programming course. For new programmers it is not obvious how to go from writing a program to running it, and in this post we discuss a s...