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Computational methods have become indispensable in modern chemistry. Yet many chemistry students encounter programming late, reluctantly, and without context. This book takes a different approach: Python is learned through chemistry, from the very first chapter.
Python for Chemists: A First Course in Scientific Programming** covers the full arc of Python programming for the physical scientist—from variables and control structures through functions, arrays, and scientific visualization—with every concept grounded in a chemical application. The ideal gas law, reaction kinetics, molecular spectroscopy, thermodynamic constants, and numerical methods all appear not as afterthoughts but as the motivation for the programming itself.
Written by an author with four decades of teaching computational chemistry, the book reflects the hard-won understanding of what students actually find difficult—and how to help them past it.
Key Features
- 44 fully tested Python programs
- Exercises drawn from real examination
- Historical context: BASIC and FORTRAN for legacy code readers
- Suitable for undergraduate and postgraduate students
- First volume in a three-volume series
Rita Kaikar is Senior Professor (Retired) and former Head of the Department of Chemistry, University of Delhi, where she also served as Dean of the Faculty of Science. She was recognized among the 75 Women Chemists by the Royal Society of Chemistry and the Principal Scientific Adviser to the Government of India. She is the author of *Chemi at My Master’s Supreme* (Cambridge University Press) and *Masterji: Evolution for Creativity, Play, and Epiphany* (Wiley).
She holds a Ph.D. in Physical Chemistry and has specialized in computational and theoretical chemistry, with research contributions in density functional theory, molecular modeling, coordination compounds, adsorption studies, and molecular docking applied to environmental and biomedical problems. She has published over 200 research papers in leading international journals and supervised more than 50 doctoral students.
1. Introduction to Scientific Computing in Chemistry
2. Computing Environment – Python and Linux/Unix
3. Variables, Data Types, and Expressions
4. Control Structures
5. Functions and Modular Programming
6. Arrays and Data Handling
7. Plotting and Visualization
8. Elementary Numerical Methods
