UsefulLinks
Chemistry
Specialized Chemistry
Computational Chemistry
1. Introduction to Computational Chemistry
2. Mathematical and Physical Foundations
3. Potential Energy Surfaces
4. Molecular Mechanics Methods
5. Quantum Mechanical Methods
6. Molecular Dynamics Simulations
7. Monte Carlo Methods
8. Energy Minimization and Optimization
9. Hybrid and Multiscale Methods
10. Property Calculations
11. Solvation and Environmental Effects
12. Free Energy Methods
13. Excited States and Photochemistry
14. Solid State and Materials
15. Computational Tools and Software
16. High-Performance Computing
17. Best Practices and Validation
7.
Monte Carlo Methods
7.1.
Statistical Sampling Principles
7.1.1.
Random Number Generation
7.1.2.
Probability Distributions
7.1.3.
Importance Sampling
7.1.4.
Markov Chains
7.2.
Metropolis Algorithm
7.2.1.
Detailed Balance
7.2.2.
Acceptance Criteria
7.2.3.
Boltzmann Weighting
7.2.4.
Move Types
7.3.
Monte Carlo Moves
7.3.1.
Translation Moves
7.3.2.
Rotation Moves
7.3.3.
Volume Changes
7.3.4.
Conformational Changes
7.4.
Specialized MC Techniques
7.4.1.
Configurational Bias
7.4.2.
Parallel Tempering
7.4.3.
Wang-Landau Sampling
7.4.4.
Transition Matrix Monte Carlo
7.5.
Applications
7.5.1.
Thermodynamic Properties
7.5.2.
Phase Equilibria
7.5.3.
Adsorption Isotherms
7.5.4.
Polymer Conformations
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6. Molecular Dynamics Simulations
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8. Energy Minimization and Optimization