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

Editat de García Iriepa Cristina, Marco Marazzi
en Limba Engleză Paperback – 25 apr 2023
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
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Specificații

ISBN-13: 9780323917384
ISBN-10: 0323917380
Pagini: 516
Dimensiuni: 216 x 276 x 28 mm
Greutate: 1.19 kg
Editura: ELSEVIER SCIENCE

Public țintă

This book is targeted to both 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

Cuprins

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