Theoretical and Computational Photochemistry

Theoretical and Computational Photochemistry

Fundamentals, Methods, Applications and Synergy with Experimental Approaches

1st Edition - February 1, 2023

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  • Editors: Cristina Iriepa, Marco Marazzi
  • Paperback ISBN: 9780323917384

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Light-induced processes continue to be the subject of intensive study, thanks to their diverse properties and applicability to areas ranging from clean energy to environmental remediation. Whilst experimentation provides important information on such photochemical processes, computational and theoretical methods are proving to be increasingly important tools. Theoretical and Computational Photochemistry: Fundamentals, Methods, Applications and Synergy with Experimental Approaches provides a comprehensive overview of such methods, showing the wide range of photoactive systems and photochemical processes they can be used to explore.After an introduction to photochemistry, the book goes on to discuss the key computational chemistry methods applied to the study of light-induced processes over the past decade, and further outlines recent research topics these methods have been applied to. By discussing the synergy between experimental and computational data, it highlights how theoretical studies could aid understanding and rationalizing of experimental findings, both now and in the future. Drawing on the experience of its expert editors and contributors, Theoretical and Computational Photochemistry: Fundamentals, Methods, Applications and Synergy with Experimental Approaches is a helpful guide for both theoretical chemists and experimental researches in photochemistry who are interested in better utilizing computational photochemistry methods for their own work.

Key Features

  • 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


New and experienced researchers interested in studying photochemical processes from a theoretical and computational point of view, including physical, theoretical and computational chemists, organic, inorganic and analytical chemists, solar researchers, spectroscopists, biochemists, materials scientists, and electrochemists

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

Product details

  • No. of pages: 500
  • Language: English
  • Copyright: © Elsevier 2023
  • Published: February 1, 2023
  • Imprint: Elsevier
  • Paperback ISBN: 9780323917384

About the Editors

Cristina Iriepa

Dr. Cristina García Iriepa received her BSc in chemistry (Bachelor excellence award) in 2011 and her MSc in Fine Chemistry in 2012 from the University of Alcalá (Spain). She obtained her PhD in chemistry in 2016 studying photoactive devices both, from a computational (at the University of Alcalá) and experimental (at the University of La Rioja, Spain) point of view. After, she performed postdoctoral stages at the Université Marne-la-Vallée (France) studying bioluminescent processes, at the University of La Rioja strengthening her background in molecular photoswitches and at the University of Alcalá. Finally, in 2019, she was appointed Assistant Professor at the University of Alcalá. Currently, she is interested on photochemical processes, particularly focused on the application of molecular devices and photoactive proteins.

Affiliations and Expertise

Department of Analytical Chemistry, Physical Chemistry and Chemical Engineering, Universidad de Alcala, Madrid, Spain

Marco Marazzi

Dr. Marco Marazzi obtained his Bachelor in Chemistry at the Sapienza University in Rome (Italy), his Master in Polymer Science in Berlin (Germany) and his PhD in Chemistry at the University of Alcalá (Spain) in 2013, working on the theoretical development and computational application of photochemical tools to describe proton-coupled electron transfer, energy transfer, and photoisomerization mechanisms in biologically inspired models. After postdoctoral stages at KIT (Germany), CNRS (France) and University of La Rioja (Spain), strengthening his skills in excited state molecular dynamics, as well as in DNA and protein photoinduced processes, he was appointed Assistant Professor at the University of Alcalá in 2019. Presently, his interests include also solar fuels and photoinduced reactivity with metal complexes to generate molecular hydrogen. He was visiting researcher at the University of Uppsala (Sweden), Bowling Green State University (Ohio, USA), Northwestern University (Illinois, USA), Université Gustave Eiffel (France). Overall, he is author of approximately sixty publications.

Affiliations and Expertise

Chemical Research Institute “Andrees M. del Rio” (IQAR) Universidad de Alcalaa, Madrid, Spain

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