
Theoretical and Computational Photochemistry
Fundamentals, Methods, Applications and Synergy with Experimental Approaches
- 1st Edition - April 21, 2023
- Imprint: Elsevier
- 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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Request a sales quote- 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
- 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
- Edition: 1
- Published: April 21, 2023
- Imprint: Elsevier
- No. of pages: 516
- Language: English
- Paperback ISBN: 9780323917384
- eBook ISBN: 9780323972222
GC
García Iriepa Cristina
MM
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