This book is an introductiont to computer programming for chemistry students and was origionally written for the course described in the below publications.
This book and all associated files are copyright © 2022 Charles J. Weiss and are released under under the CC BY-NC-SA 4.0 license.
- Chapter 0: Python & Jupyter Notebooks
- Chapter 1: Basic Python
- Chapter 2: Intermediate Python
- Chapter 3: Plotting with Matplotlib
- Chapter 4: NumPy
- Chapter 5: Pandas
- Chapter 6: Signal & Noise
- Chapter 7: Image Processing & Analysis
- Chapter 8: Mathematics
- Chapter 9: Simulations
- Chapter 10: Plotting with Seaborn
- Chapter 11: Nuclear Magnetic Resonance with NMRglue
- Chapter 12: Machine Learning using Scikit-Learn
- Chapter 13: Command Line & Spyder
Scientific Computing for Chemists: An Undergraduate Course in Simulations, Data Processing, and Visualization J. Chem. Educ. 2017, 94, 592-597 DOI: 10.1021/acs.jchemed.7b00078
Introduction to Stochastic Simulations for Chemical and Physical Processes: Principles and Applications J. Chem. Educ. 2017, 94, 1904-1910 DOI: 10.1021/acs.jchemed.7b00395
A Creative Commons Textbook for Teaching Scientific Computing to Chemistry Students with Python and Jupyter Notebooks J. Chem. Educ. 2021, 98, 489-494 DOI: 10.1021/acs.jchemed.0c01071