Full Description
Theoretical and Computational Photochemistry: Fundamentals, Methods, Applications and Synergy with Experimental Approaches provides a comprehensive overview of photoactive systems and photochemical processes. After an introduction to photochemistry, the book discusses the key computational chemistry methods applied to the study of light-induced processes over the past decade, and further outlines recent research topics to which these methods have been applied. By discussing the synergy between experimental and computational data, the book highlights how theoretical studies could facilitate understanding experimental findings. This helpful guide is for both theoretical chemists and experimental photochemistry researchers interested in utilizing computational photochemistry methods for their own work.
Contents
Part 1: Fundamentals
1. Electronic excitations in molecules
2. Potential Energy Surfaces
Part 2: Methods
3. Density Functional Theory
4. Density Functional Tight Binding
5. Algebraic Diagrammatic Construction
6. Multiconfigurational Quantum Chemistry
7. Equation-of-motion Coupled-Cluster
8. Machine Learning methods in photochemistry
Part 3: Approaches, Applications and Comparison with Experiments
9. Molecular Devices
10. Solar Cells
11. Thermally Activated Delayed Fluorescence
12. DNA behaviour and implications
13. Chemi- and bioluminescence
14. Photoactive proteins
15. Photocatalysis
16. Dynamics and Spin Orbit Coupling
17. 2D Spectroscopy
18. Mechanophotochemistry
19. Synergy Between Theory and Experimentation
