Computational Chemistry with Python: Quantum Chemistry, Molecular Simulation and Machine Learning

By: Montgomeryx, Richard Murdoch

Computational Chemistry with Python provides a practical, rigorous introduction to modern computational methods for chemistry. It connects quantum chemistry, molecular simulation, numerical techniques, and machine learning with clear Python-based workflows. Readers learn how computational models are formulated, implemented, tested, and interpreted, with an emphasis on reproducible scientific practice. Designed for advanced students, researchers, and professionals, the book bridges chemical theory and applied programming to support real-world molecular modeling, data analysis, and scientific discovery.

• Format: Paperback
• Language: English
• ISBN: B0HPSXQ3D9
• ISBN13: 9798906681539
• Release Date: October 2026
• Publisher: Scottish Science Society
• Length: 458 Pages
• Weight: 1.99 lbs.
• Dimensions: 0.9" x 8.0" x 10.0"