Garcia-Iriepa C., Marazzi M. (ed.) Theoretical and Computational Photochemistry: Fundamentals, Methods, Applications and Synergy with Experimental Approaches

Elsevier Inc., 2023. — 515 p. — ISBN 978-0-323-91738-4.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.Introduction to molecular photophysics
Theoretical grounds in molecular photochemistry
Density-functional theory for electronic excited states
Algebraic diagrammatic construction schemes for the simulation of electronic spectroscopies
Multiconfigurational quantum chemistry: The CASPT2 method
Machine learning methods in photochemistry and photophysics
Polaritonic chemistry
First-principles modeling of dye-sensitized solar cells: From the optical properties of standalone dyes to the charge separation at dye/TiO₂ interfaces
Solar cells: Organic photovoltaic solar cells
Perovskite-based solar cells
Thermally activated delayed fluorescence
DNA photostability
Fluorescent proteins
Chemi- and bioluminescence: A practical tutorial on computational chemiluminescence
Chemi- and bioluminescence: Bioluminescence
Photocatalysis
Nonlinear spectroscopies
Mechano-photochemistry
Interplay between computations and experiments in photochemistry