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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
13.
Excited States and Photochemistry
13.1.
Electronic Excitations
13.1.1.
Vertical Excitations
13.1.2.
Adiabatic Excitations
13.1.3.
Oscillator Strengths
13.1.4.
Transition Dipole Moments
13.2.
Time-Dependent DFT
13.2.1.
Linear Response Theory
13.2.2.
Tamm-Dancoff Approximation
13.2.3.
Range-Separated Functionals
13.2.4.
Charge-Transfer Excitations
13.3.
Configuration Interaction Methods
13.3.1.
CIS Method
13.3.2.
CIS(D) Corrections
13.3.3.
Multi-Reference CI
13.4.
Coupled Cluster Response Theory
13.4.1.
CC2 Method
13.4.2.
CCSD Response
13.4.3.
EOM-CCSD Method
13.5.
Multi-Reference Methods
13.5.1.
CASSCF Method
13.5.2.
CASPT2 Method
13.5.3.
MRCI Method
13.6.
Photochemical Processes
13.6.1.
Conical Intersections
13.6.2.
Surface Hopping
13.6.3.
Non-Adiabatic Dynamics
13.6.4.
Photoisomerization
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14. Solid State and Materials