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Theoretical and Computational Photochemistry
Fundamentals, Methods, Applications and Synergy with Experimental Approaches
Reflects the key knowledge, current applications, and future potential of theoretical and computational methods for the study of light-induced processes
García Iriepa Cristina (Edited by), Marco Marazzi (Edited by)
9780323917384, Elsevier Science
Paperback / softback, published 26 April 2023
516 pages
22.9 x 15.2 x 3.2 cm, 1.4 kg
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.
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
Subject Areas: Pharmacology [MMG], Pharmaceutical industries [KNDP]
