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.
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Table of 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
Authors
Garc�a Iriepa Cristina Universidad de Alcala, Departamento de Qu�mica Anal�tica, Qu�mica F�sica e Ingenier�a Qu�mica, Alcal� de Henares, Madrid, Spain. Dr. Cristina Garc�a Iriepa received her BSc in chemistry (Bachelor excellence award) in 2011 and her MSc in Fine Chemistry in 2012 from the University of Alcal� (Spain). She obtained her PhD in chemistry in 2016 studying photoactive devices both, from a computational (at the University of Alcal�) and experimental (at the University of La Rioja, Spain) point of view. After, she performed postdoctoral stages at the Universit� Marne-la-Vall�e (France) studying bioluminescent processes, at the University of La Rioja strengthening her background in molecular photoswitches and at the University of Alcal�. Finally, in 2019, she was appointed Assistant Professor at the University of Alcal�. Currently, she is interested on photochemical processes, particularly focused on the application of molecular devices and photoactive proteins. Marco Marazzi Physical Chemistry Unit, University of Alcal�, Spain.Marco Marazzi is an Associate Professor at the Physical Chemistry Unit of the University of Alcal�, Spain. He obtained his bachelor's degree in chemistry with a major in Materials Chemistry at the Sapienza University in Rome, Italy, his Masters in Polymer Science in Berlin, Germany and his PhD in Chemistry at the University of Alcal�, Spain in 2013, working on the theoretical development and computational application of photochemical and photophysical tools. After postdoctoral stages at the Karlsruhe Institute of Technology (KIT), Germany, as a Humboldt fellow, the French national research council (CNRS), and the University of La Rioja, Spain, strengthening his skills in excited state molecular dynamics and in different photoinduced processes, he was appointed Assistant Professor at the University of Alcal� in 2019. Since then, his interests have included the design of solar energy storage systems, as well as hydrogen release and photoinduced hydrogen production. He was visiting researcher at the University of Uppsala, Sweden, Bowling Green State University, Ohio, USA, Northwestern University, Illinois, USA, and Universit� Gustave Eiffel, France. He is the author of more than seventy journal publications, four book chapters, and was co-Editor of Theoretical and Computational Photochemistry (Elsevier, 2023) with Cristina Garc�a Iriepa
