Theoretical and Computational Photochemistry: Fundamentals, Methods, Applications and Synergy with Experimental Approaches

by García Iriepa Cristina (Editor), Marco Marazzi (Editor)

Overview

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

Product Details

ISBN-13:	9780323972222
Publisher:	Elsevier Science
Publication date:	04/21/2023
Sold by:	Barnes & Noble
Format:	eBook
Pages:	516
File size:	104 MB
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About the Author

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.
Marco Marazzi is an Associate Professor at the Physical Chemistry Unit of the University of Alcalá, 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 Alcalá, 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 Alcalá 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 Université 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 García Iriepa

Table of Contents

Part 1: Fundamentals1. Electronic excitations in molecules2. Potential Energy Surfaces Part 2: Methods3. Density Functional Theory4. Density Functional Tight Binding5. Algebraic Diagrammatic Construction6. Multiconfigurational Quantum Chemistry7. Equation-of-motion Coupled-Cluster8. Machine Learning methods in photochemistry Part 3: Approaches, Applications and Comparison with Experiments9. Molecular Devices10. Solar Cells11. Thermally Activated Delayed Fluorescence12. DNA behaviour and implications13. Chemi- and bioluminescence14. Photoactive proteins15. Photocatalysis16. Dynamics and Spin Orbit Coupling17. 2D Spectroscopy18. Mechanophotochemistry19. Synergy Between Theory and Experimentation

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From the Publisher

Reflects the key knowledge, current applications, and future potential of theoretical and computational methods for the study of light-induced processes