Theoretical and Computational Photochemistry

Fundamentals, Methods, Applications and Synergy with Experimental Approaches

1st Edition - April 21, 2023
Editors: García Iriepa Cristina, Marco Marazzi
Language: English
Paperback ISBN:
9 7 8 - 0 - 3 2 3 - 9 1 7 3 8 - 4
eBook ISBN:
9 7 8 - 0 - 3 2 3 - 9 7 2 2 2 - 2

Theoretical and Computational Photochemistry: Fundamentals, Methods, Applications and Synergy with Experimental Approaches provides a comprehensive overview of photoactive system… Read more

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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.

Cover
Title page
Table of Contents
Copyright
Contributors
Preface
Part I: Fundamentals
Chapter 1: Introduction to molecular photophysics
Abstract
1.1: Interaction between electromagnetic radiation and molecules
1.2: Quantization of energy
1.3: The Franck-Condon principle
1.4: Electronic absorption spectra
1.5: Fluorescence and phosphorescence emission
References
Chapter 2: Theoretical grounds in molecular photochemistry
Abstract
2.1: The Jablonski diagram
2.2: Potential energy surfaces and reaction paths
2.3: The Born-Oppenheimer approximation in detail: Adiabatic and diabatic representations
2.4: When potential energy surfaces do cross: Avoided crossings and conical intersections
2.5: Excited state molecular dynamics
References
Part II: Methods
Chapter 3: Density-functional theory for electronic excited states
Abstract
Acknowledgment
3.1: Overview
3.2: Linear-response (“time-dependent”) DFT
3.3: Excited-state Kohn-Sham theory: The ΔSCF approach
3.4: Time-dependent Kohn-Sham theory: “Real-time” TDDFT
References
Chapter 4: Algebraic diagrammatic construction schemes for the simulation of electronic spectroscopies
Abstract
4.1: Introduction
4.2: Theoretical background
4.3: Comparison of ADC to configuration interaction and coupled cluster methods
4.4: ADC variants for excited states
4.5: Computational spectroscopy in complex environments with ADC
4.6: Computational photochemistry with ADC
4.7: Outlook and concluding remarks
References
Chapter 5: Multiconfigurational quantum chemistry: The CASPT2 method
Abstract
Acknowledgments
5.1: Introduction
5.2: Prelude: CASSCF
5.3: CASPT2 theory
5.4: Multistate CASPT2 theory
5.5: Performance
5.6: Future developments
5.7: Summary and conclusions
References
Chapter 6: Machine learning methods in photochemistry and photophysics
Abstract
6.1: Introduction
6.2: Machine learning models
6.3: Representations of molecules
6.4: Training data for machine learning
6.5: Applications of machine learning in photochemistry and photophysics
6.6: Summary
References
Chapter 7: Polaritonic chemistry
Abstract
7.1: Preliminary considerations on the electromagnetic field
7.2: Polaritonic eigenvalues and eigenstates
7.3: Polaritonic potential energy surfaces (PoPESs)
7.4: Polariton dynamics and cavity losses
7.5: Summary
References
Part III: Applications
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
Abstract
8.1: Introduction
8.2: Computational modeling of DSSCs: Methods, limitations, and practical strategies
8.3: Design rules for Ru(II) sensitizers: The role of spin-orbit coupling (SOC)
8.4: Modeling the photophysics of Fe(II) metal complexes: Tools and findings
8.5: Interfacial properties of Fe-NHC-sensitized TiO2
8.6: Conclusions
References
Chapter 9: Solar cells: Organic photovoltaic solar cells
Abstract
9.1: Introduction
9.2: Excitonic processes: Excited states at the donor/acceptor interfaces
9.3: Time-dependent processes: Excited-state dynamics in donor and donor/acceptor domains
9.4: Conclusions
References
Chapter 10: Perovskite-based solar cells
Abstract
Acknowledgements
10.1: Introduction
10.2: First-principles modeling of perovskites
10.3: Point defects in perovskites
10.4: Interfaces in perovskite solar cells
10.5: Degradation and passivation of metal-halide perovskites
10.6: Summary
References
Chapter 11: Thermally activated delayed fluorescence
Abstract
11.1: Introduction
11.2: Excited states calculations
11.3: Condensed phase effects
11.4: Role of charge transfer and local excited states
11.5: Vibronic effects and rate calculations
11.6: Synopsis
References
Chapter 12: DNA photostability
Abstract
Acknowledgments
12.1: Photophysics of canonical nucleobases in the gas phase. Photostability
12.2: Photophysics of canonical nucleobases in solution. Impact of the solvent effects into the photostability
12.3: Photophysics of modified nucleobases. Impact of the substitution effects into the photostability
12.4: Photophysics of canonical nucleobases in DNA/RNA environments. Photostability mechanisms
12.5: Final remarks and future perspectives
References
Chapter 13: Fluorescent proteins
Abstract
Acknowledgment
13.1: Introduction
13.2: Modeling of absorption spectra
13.3: Fӧrster resonance energy transfer
13.4: Photochemical reactions
13.5: Concluding remarks
References
Chapter 14: Chemi- and bioluminescence: A practical tutorial on computational chemiluminescence
Abstract
Acknowledgments
14.1: Introduction
14.2: Design of the methodology
14.3: Identification of the molecule responsible for chemiexcitation
14.4: Reaction paths of the isolated system
14.5: Solvent effects
14.6: Dynamical aspects
14.7: A perspective on future research directions
References
Chapter 15: Chemi- and bioluminescence: Bioluminescence
Abstract
15.1: Introduction
15.2: Bioluminescence, a reaction scheme of a chemiluminescent system catalyzed by a protein: Challenges for theoretical and computational researchers
15.3: Tools and choices of the theoretical chemist: Divide to conquer
15.4: Modeling formation of HEI: Case of firefly bioluminescent system
15.5: Modeling decomposition of HEI leading to the light emitter in firefly
15.6: Modeling light emission
15.7: Conclusion
References
Chapter 16: Photocatalysis
Abstract
Acknowledgments
16.1: Introduction and historical overview
16.2: Fundamental mechanism of heterogeneous photocatalysis
16.3: Brief overview of computational methodologies
16.4: Computational studies
16.5: Outlook
References
Chapter 17: Nonlinear spectroscopies
Abstract
17.1: Introduction
17.2: Basic concepts
17.3: Linear absorption
17.4: Nonlinear spectroscopy
17.5: Overview
References
Chapter 18: Mechano-photochemistry
Abstract
18.1: Introduction
18.2: Mechanochemical models
18.3: Methodology and models in mechano-photochemistry
18.4: Mechanical control of molecular photophysics and photoreactivity
18.5: Conclusions and perspectives
References
Part IV: Synergy with experimental approaches
Chapter 19: Interplay between computations and experiments in photochemistry
Abstract
19.1: Introduction
19.2: Correlation between the principal experimental techniques used in photochemistry and computational methods
19.3: Different case studies combining theory and experiments
19.4: Conclusions
References
Index

García Iriepa Cristina

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

Universidad de Alcala, Departamento de Química Analítica, Química Física e Ingeniería Química, Alcalá de Henares, Madrid, Spain

Marco Marazzi

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

Affiliations and expertise

Physical Chemistry Unit, University of Alcalá, Spain

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