- Computational Problem Solving in the Chemical Sciences
- Part 1. Introduction to Python Computations
- Part 2. Numerical Methods in Python
- Part 3. Statistics — Regression and Correlation
- Part 4. Introduction to Molecular Simulations
- Part 5. Monte Carlo Simulations
- Chapter 12: The Monte Carlo Method
- Chapter 13: Monte Carlo Integration
- Chapter 14: A Basic Monte Carlo Algorithm
- Chapter 15: Nanoparticle Shape and Simulated Annealing
- Chapter 16: Technical Details: Boundary Conditions, Truncation of Interactions, Etc.
- Chapter 17: Lipid Interactions in Membranes and Monte Carlo Simulations
- Chapter 18: Monte Carlo Simulations of Adsorption on Surfaces
- Project 1: Grand Canonical Monte Carlo Simulations of Competitive Adsorption
- Part 6. Molecular Dynamics Simulations
- Part 7. Advanced and Emerging Topics in Computational Chemistry
- Appendix