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Volume I — Statistical Mechanics & Monte Carlo
1.1 The Ising Model
1.2 Lattice-Gas Monte Carlo and Kinetic Monte Carlo
Volume II — Energy Landscapes & Optimization
2.1 Optimizing Lennard-Jones Clusters
Volume III — Molecular Dynamics
3.1 Molecular Dynamics of Lennard-Jones Clusters
3.2 Replica Exchange and the Melting of a Cluster
Volume IV — Electronic Structure
4.1 The Electronic Band Structure of Silicon
4.2 The Formation of Molecular Oxygen
Volume V — Crystals and Surfaces
5.1 Lattice Constants from an Equation of State
5.2 Hydrocarbons on Platinum
Volume VI — Reactions and Free Energy
6.1 The Dehydration of Ethanol
6.2 The S
\(_N\)
2 Reaction by Nudged Elastic Band
6.3 Metadynamics: Nitric Acid on Graphene
Volume VII — Data and Descriptors
7.1 Describing an Atomic Structure
7.2 Dimensionality Reduction and Farthest-Point Sampling
7.3 Learning the Potential
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