Computational Chemistry

  1. Solid State and Materials
    1. Periodic Systems
      1. Crystal Structures
        1. Unit Cells and Lattices
          1. Symmetry Operations
            1. Space Groups
            2. Electronic Structure of Solids
              1. Bloch's Theorem
                1. Band Structure
                  1. Density of States
                    1. Fermi Surfaces
                    2. Computational Approaches
                      1. Plane Wave Basis Sets
                        1. Pseudopotentials
                          1. Projector Augmented Waves
                            1. k-Point Sampling
                            2. Materials Properties
                              1. Elastic Constants
                                1. Phonon Spectra
                                  1. Thermal Properties
                                    1. Electronic Transport
                                      1. Optical Properties
                                      2. Surface and Interface Modeling
                                        1. Slab Models
                                          1. Surface Reconstruction
                                            1. Adsorption Phenomena
                                              1. Catalytic Processes

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                                            13. Excited States and Photochemistry

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                                            15. Computational Tools and Software