Theoretical and Computational Photochemistry

Fundamentals, Methods, Applications and Synergy with Experimental Approaches

García Iriepa Cristina, Marco Marazzi

• Publisher: Elsevier
• Year: 2023
• Print ISBN: 9780323917384
• eBook ISBN: 9780323972222
• Topic: Medicine
• Subtopic: Pharmaceutical, Biotechnology & Healthcare Industry

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. - Reviews the fundamentals of photochemistry, helping those new to the field in understanding key concepts - Provides detailed guidance and comparison of computational and theoretical methods, highlighting the suitability of each method for different case studies - Outlines current applications to encourage discussion of the synergy between experimental and computational data, and inspiring further application of these methods to other photochemical processes

Table of contents

• Theoretical and Computational Photochemistry
• Chapter 1 Introduction to molecular photophysics
• Chapter 2 Theoretical grounds in molecular photochemistry
• Chapter 3 Density-functional theory for electronic excited states
• Chapter 4 Algebraic diagrammatic construction schemes for the simulation of electronic spectroscopies
• Chapter 5 Multiconfigurational quantum chemistry: The CASPT2 method
• Chapter 6 Machine learning methods in photochemistry and photophysics
• Chapter 7 Polaritonic chemistry
• 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
• Chapter 9 Solar cells: Organic photovoltaic solar cells
• Chapter 10 Perovskite-based solar cells
• Chapter 11 Thermally activated delayed fluorescence
• Chapter 12 DNA photostability
• Chapter 13 Fluorescent proteins
• Chapter 14 Chemi- and bioluminescence: A practical tutorial on computational chemiluminescence
• Chapter 15 Chemi- and bioluminescence: Bioluminescence
• Chapter 16 Photocatalysis
• Chapter 17 Nonlinear spectroscopies
• Chapter 18 Mechano-photochemistry
• Chapter 19 Interplay between computations and experiments in photochemistry
• Index