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
14.
Solid State and Materials
14.1.
Periodic Systems
14.1.1.
Crystal Structures
14.1.2.
Unit Cells and Lattices
14.1.3.
Symmetry Operations
14.1.4.
Space Groups
14.2.
Electronic Structure of Solids
14.2.1.
Bloch's Theorem
14.2.2.
Band Structure
14.2.3.
Density of States
14.2.4.
Fermi Surfaces
14.3.
Computational Approaches
14.3.1.
Plane Wave Basis Sets
14.3.2.
Pseudopotentials
14.3.3.
Projector Augmented Waves
14.3.4.
k-Point Sampling
14.4.
Materials Properties
14.4.1.
Elastic Constants
14.4.2.
Phonon Spectra
14.4.3.
Thermal Properties
14.4.4.
Electronic Transport
14.4.5.
Optical Properties
14.5.
Surface and Interface Modeling
14.5.1.
Slab Models
14.5.2.
Surface Reconstruction
14.5.3.
Adsorption Phenomena
14.5.4.
Catalytic Processes
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15. Computational Tools and Software