This Jupyter book covers processing and analyzing chemistry data using Python Data libraries such as pandas, numpy, matplotlib, seaborn, and scikitlearn. The html version of the book is hosted on the ...

This repository is associated with a Japanese book, "Beginning with Computational Chemistry with Python." 書籍『Pythonで動かしてはじめる量子化学計算』（コロナ社，2024年3月）のサポートサイトです。 本書籍で使用するソースコードとその実行結果がまとめられています。

Python for Chemists does a very good job of easing the reader into basic Python, data analysis techniques, and then into more advanced techniques with cheminformatics, machine learning, and modeling.

We report an educational tool for the upper level undergraduate quantum chemistry or quantum physics course that uses a symbolic approach via the PySyComp Python library. The tool covers both ...

Explore quantum chemical concepts and the postulates of quantum mechanics in a modern fashion, with the intent to see how chemistry and computing intertwine. Along the way you’ll relate these concepts ...