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
11.
Solvation and Environmental Effects
11.1.
Implicit Solvation Models
11.1.1.
Continuum Dielectric Models
11.1.2.
Polarizable Continuum Model
11.1.3.
Conductor-like Screening Model
11.1.4.
Solvation Model Density
11.1.5.
Cavity Construction
11.1.6.
Surface Tessellation
11.2.
Explicit Solvation
11.2.1.
Solvent Box Construction
11.2.2.
Water Models
11.2.3.
Organic Solvent Models
11.2.4.
Ion Models
11.2.5.
Solvent Equilibration
11.3.
Solvation Thermodynamics
11.3.1.
Solvation Free Energies
11.3.2.
Transfer Free Energies
11.3.3.
Partition Coefficients
11.3.4.
Activity Coefficients
11.4.
Mixed Solvation Approaches
11.4.1.
Cluster-Continuum Models
11.4.2.
Reference Interaction Site Model
11.4.3.
Integral Equation Methods
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12. Free Energy Methods