Comprehensive theoretical and experimental analysis of UV-radiation and low energy electron induced phenomena in nucleic acid bases (NABs) and base assemblies are presented in this book. NABs are highly photostable; the absorbed energy is dissipated in the form of ultrafast nonradiative decay.
This book highlights the possible mechanisms of these phenomena which is important for all living species and discusses technical challenges in exploration of these processes. This volume will be of particular interest for those involved in understanding the photophysical/photochemical properties of nucleic acids. All chapters are written by the world’s leading experts, both from the experimental and computational areas.
Tabella dei contenuti
Radiation Induced Molecular Phenomena In Nucleic Acids: A Brief Introduction.- Single-Reference Methods for Excited States in Molecules and Polymers.- An Introduction to Equation-of-Motion and Linear-Response Coupled-Cluster Methods for Electronically Excited States of Molecules.- Exploring Photobiology and Biospectroscopy with the Sac-Ci (Symmetry-Adapted Cluster-Configuration Interaction) Method.- Multiconfigurational quantum chemistry for ground and excited states.- Relativistic Multireference Perturbation Theory: Complete Active-Space Second-Order Perturbation Theory (CASPT2) With The Four-Component Dirac Hamiltonian.- Structure and Properties of Molecular Solutes in Electronic Excited States: a Polarizable Continuum Model approach based on the Time-Dependent Density Functional Theory.- Nonadiabatic Excited-State Dynamics of Aromatic Heterocycles: Toward the Time-Resolved Simulation of Nucleobases.- Excited-State Structural Dynamics of Nucleic Acids and Their Components.- Ultrafast Radiationless Decay in Nucleic Acids: Insights From Nonadiabatic Ab Initio Molecular Dynamics.- Decay Pathways of Pyrimidine Bases: From Gas Phase to Solution.- Isolated DNA Base Pairs, Interplay Between Theory and Experiment.- Isolated Guanine: Tautomerism, Spectroscopy And Excited State Dynamics.- Computational Study of UV-Induced Excitations of DNA Fragments.- Non-Adiabatic Photoprocesses of Fundamental Importance to Chemistry: From Electronic Relaxation of DNA Bases to Intramolecular Charge Transfer in Electron Donor-Acceptor Molecules.- Photostability and Photoreactivity in Biomolecules: Quantum Chemistry of Nucleic Acid Base Monomers and Dimers.- Computational Modeling of Cytosine Photophysics and Photochemistry: From the Gas Phase to DNA.- From the Primary Radiation Induced Radicals in DNA Constituents to Strand Breaks: Low Temperature EPR/ENDOR Studies.- Low Energy Electron Damage To DNA.- Radiation Effects On DNA: Theoretical Investigations Of Electron, Hole And Excitation Pathways To DNA Damage.- Stable Valence Anions of Nucleic Acid Bases and DNA Strand Breaks Induced by Low Energy Electrons.
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