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.
1. Chapter 1 Introduction to molecular photophysics - p. 3 2. 1.1: Interaction between electromagnetic radiation and molecules - p. 3 3. 1.2: Quantization of energy - p. 10 4. 1.3: The Franck-Condon principle - p. 16 5. 1.4: Electronic absorption spectra - p. 18 6. 1.5: Fluorescence and phosphorescence emission - p. 28 7. Chapter 2 Theoretical grounds in molecular photochemistry - p. 51 8. Chapter 3 Density-functional theory for electronic excited states - p. 69 9. 3.1: Overview - p. 69 10. 3.2: Linear-response (“time-dependent”) DFT - p. 71 11. 3.3: Excited-state Kohn-Sham theory: The ΔSCF approach - p. 91 12. 3.4: Time-dependent Kohn-Sham theory: “Real-time” TDDFT - p. 98 13. Chapter 4 Algebraic diagrammatic construction schemes for the simulation of electronic spectroscopies - p. 119 14. Chapter 5 Multiconfigurational quantum chemistry: The CASPT2 method - p. 135 15. 5.1: Introduction - p. 135 16. 5.2: Prelude: CASSCF - p. 136 17. 5.3: CASPT2 theory - p. 138 18. 5.4: Multistate CASPT2 theory - p. 153 19. 5.5: Performance - p. 155 20. 5.6: Future developments - p. 157 21. 5.7: Summary and conclusions - p. 159 22. Chapter 6 Machine learning methods in photochemistry and photophysics - p. 163 23. Chapter 7 Polaritonic chemistry - p. 191 24. Chapter 8 First-principles modeling of dye-sensitized solar cells: From the optical properties of standalone dyes to the charge separation at dye/TiO2 interfaces - p. 215 25. Chapter 9 Solar cells: Organic photovoltaic solar cells - p. 247 26. Chapter 10 Perovskite-based solar cells - p. 265 27. Chapter 11 Thermally activated delayed fluorescence - p. 293 28. Chapter 12 DNA photostability - p. 311 29. Chapter 13 Fluorescent proteins - p. 337 30. Chapter 14 Chemi- and bioluminescence: A practical tutorial on computational chemiluminescence - p. 351 31. Chapter 15 Chemi- and bioluminescence: Bioluminescence - p. 367 32. Chapter 16 Photocatalysis - p. 387 33. Chapter 17 Nonlinear spectroscopies - p. 417 34. Chapter 18 Mechano-photochemistry - p. 447 35. Chapter 19 Interplay between computations and experiments in photochemistry - p. 475 36. Index - p. 495
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.
1. Chapter 1 Introduction to molecular photophysics - p. 3 2. 1.1: Interaction between electromagnetic radiation and molecules - p. 3 3. 1.2: Quantization of energy - p. 10 4. 1.3: The Franck-Condon principle - p. 16 5. 1.4: Electronic absorption spectra - p. 18 6. 1.5: Fluorescence and phosphorescence emission - p. 28 7. Chapter 2 Theoretical grounds in molecular photochemistry - p. 51 8. Chapter 3 Density-functional theory for electronic excited states - p. 69 9. 3.1: Overview - p. 69 10. 3.2: Linear-response (“time-dependent”) DFT - p. 71 11. 3.3: Excited-state Kohn-Sham theory: The ΔSCF approach - p. 91 12. 3.4: Time-dependent Kohn-Sham theory: “Real-time” TDDFT - p. 98 13. Chapter 4 Algebraic diagrammatic construction schemes for the simulation of electronic spectroscopies - p. 119 14. Chapter 5 Multiconfigurational quantum chemistry: The CASPT2 method - p. 135 15. 5.1: Introduction - p. 135 16. 5.2: Prelude: CASSCF - p. 136 17. 5.3: CASPT2 theory - p. 138 18. 5.4: Multistate CASPT2 theory - p. 153 19. 5.5: Performance - p. 155 20. 5.6: Future developments - p. 157 21. 5.7: Summary and conclusions - p. 159 22. Chapter 6 Machine learning methods in photochemistry and photophysics - p. 163 23. Chapter 7 Polaritonic chemistry - p. 191 24. Chapter 8 First-principles modeling of dye-sensitized solar cells: From the optical properties of standalone dyes to the charge separation at dye/TiO2 interfaces - p. 215 25. Chapter 9 Solar cells: Organic photovoltaic solar cells - p. 247 26. Chapter 10 Perovskite-based solar cells - p. 265 27. Chapter 11 Thermally activated delayed fluorescence - p. 293 28. Chapter 12 DNA photostability - p. 311 29. Chapter 13 Fluorescent proteins - p. 337 30. Chapter 14 Chemi- and bioluminescence: A practical tutorial on computational chemiluminescence - p. 351 31. Chapter 15 Chemi- and bioluminescence: Bioluminescence - p. 367 32. Chapter 16 Photocatalysis - p. 387 33. Chapter 17 Nonlinear spectroscopies - p. 417 34. Chapter 18 Mechano-photochemistry - p. 447 35. Chapter 19 Interplay between computations and experiments in photochemistry - p. 475 36. Index - p. 495
