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Part 1. Introduction to Python Computations

Part 2. Numerical Methods in Python

Chapter 4: Chemical Reaction Equilibria and Roots of Equations
Chapter 5: Chemical Bonding and Numerical Integration
Chapter 6: Balancing Chemical Equations and Systems of Linear Algebraic Equations

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

Index

By Robert B. Wexler