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Lecture 1: Introduction to Python for the Chemical Sciences
Lecture 2: Essential Python Packages for the Chemical Sciences
Lecture 3: Control Structures in Python
Lecture 4: Chemical Reaction Equilibria and Roots of Equations
Lecture 5: Chemical Bonding and Numerical Integration
Lecture 6: Balancing Chemical Equations and Systems of Linear Algebraic Equations
Lecture 7: Orders of Reaction and Linear Regression Analysis
Lecture 8: Calibration Data, Confidence Intervals, and Correlation Analysis
Lecture 9: Classical Thermodynamics
Lecture 10: Statistical Thermodynamics
Lecture 11: Ensembles and Ergodicity
Lecture 12: The Monte Carlo Method
Lecture 13: Monte Carlo Integration
Lecture 14: A Basic Monte Carlo Algorithm
Lecture 15: Nanoparticle Shape and Simulated Annealing
Lecture 16: Technical Details: Boundary Conditions, Truncation of Interactions, Etc.
Lecture 17: Lipid Interactions in Membranes and Monte Carlo Simulations
Lecture 18: Monte Carlo Simulations of Adsorption on Surfaces
Lecture 19: Grand Canonical Monte Carlo Simulations of Competitive Adsorption
Lecture 20: Molecular Dynamics
Lecture 21: Verlet Integration
Lecture 22: Thermostatting
Lecture 23: Atomic Simulation Environment (ASE)
Lecture 24: Radial Distribution Function
Lecture 25: Molecular Dynamics Simulations of a Polymer Chain
Lecture 26: Newton-Raphson Method
Lecture 27: Kinetic Monte Carlo
Lecture 28: scikit-learn

Index

By Robert B. Wexler