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.

Hersteller:
Springer Verlag GmbH
juergen.hartmann@springer.com
Tiergartenstr. 17
DE 69121 Heidelberg

InhaltsangabePreface Chapter 1 - Radiation Induced Molecular Phenomena in Nucleic Acids: A Brief Introduction (Manoj K. Shukla and Jerzy Leszczynski) Chapter 2 - Single-Reference Methods for Excited States in Molecules and Polymers (So Hirata, Peng-Dong Fan, Toru Shiozaki, and Yasuteru Shigeta) Chapter 3 - An Introduction to Equation-of-Motion and Linear-Response Coupled-Cluster Methods for Electronically Excited States of Molecules (John D. Watts) Chapter 4 - Exploring Photobiology and Biospectroscopy with the SAC-CI (Symmetry-Adapted Cluster-Configuration Interaction) Method (Junya Hasegawa and Hiroshi Nakatsuji) Chapter 5 Multiconfigurational Quantum Chemistry for Ground and Excited States (Björn O. Roos) Chapter 6 - Relativistic Multireference Perturbation Theory: Complete Active-Space Second-Order Perturbation Theory (CASPT2) with the Four-Component Dirac Hamiltonian (Minori Abe, Geetha Gopakmar, Takahito Nakajima, and Kimihiko Hirao) Chapter 7 - Structure and Properties of Molecular Solutes in Electronic Excited States: A Polarizable Continuum Model Approach Based on the Time-Dependent Density Functional Theory (Roberto Cammi and Benedetta Mennucci) Chapter 8 - Nonadiabatic Excited-State Dynamics of Aromatic Heterocycles: Toward the Time-Resolved Simulation of Nucleobases (Mario Barbatti, Bernhard Sellner, Adélia J. A. Aquino, and Hans Lischka) Chapter 9 - Excited-State Structural Dynamics of Nucleic Acids and Their Components (Brant E. Billinghurst, Sulayman A. Oladepo, and Glen R. Loppnow) Chapter 10 - Ultrafast Radiationless Decay in Nucleic Acids: Insights from Nonadiabatic Ab InitioMolecular Dynamics (Nikos L. Doltsinis, Phineus R. L. Markwick, Harald Nieber, and Holger Langer) Chapter 11 - Decay Pathways of Pyrimidine Bases: From Gas Phase to Solution (Wei Kong, Yonggang He, and Chengyin Wu) Chapter 12 - Isolated DNA Base Pairs, Interplay Between Theory and Experiment (Mattanjah S. de Vries) Chapter 13 - Isolated Guanine: Tautomerism, Spectroscopy and Excited State Dynamics (Michel Mons, Iliana Dimicoli, and F. Piuzzi) Chapter 14 - Computational Study of UV-Induced Excitations of DNA Fragments (Manoj K. Shukla and Jerzy Leszczynski) Chapter 15 - Non-Adiabatic Photoprocesses of Fundamental Importance to Chemistry: From Electronic Relaxation of DNA Bases to Intramolecular Charge Transfer in Electron Donor-Acceptor Molecules (Marek Z. Zgierski, Takashige Fujiwara, and Edward C. Lim) Chapter 16 - Photostability and Photoreactivity in Biomolecules: Quantum Chemistry of Nucleic Acid Base Monomers and Dimers (Luis Serrano-Andrés and Manuela Merchán) Chapter 17 - Computational Modeling of Cytosine Photophysics and Photochemistry: From the Gas Phase to DNA (Luis Blancafort, Michael J. Bearpark, and Michael A. Robb) Chapter 18 - From the Primary Radiation Induced Radicals in DNA Constituents to Strand Breaks: Low Temperature EPR/ENDOR Studies (David M. Close) Chapter 19 - Low Energy Electron Damage to DNA 531 (Léon Sanche) Chapter 20 - Radiation Effects on DNA: Theoretical Investigations of Electron, Hole and Excitation Pathways to DNA Damage (Anil Kumar and Michael D. Sevilla) Chapter 21 - Stable Valence Anions of Nucleic Acid Bases and DNA Strand

Preface Chapter 1 - Radiation Induced Molecular Phenomena in Nucleic Acids: A Brief Introduction (Manoj K. Shukla and Jerzy Leszczynski) Chapter 2 - Single-Reference Methods for Excited States in Molecules and Polymers (So Hirata, Peng-Dong Fan, Toru Shiozaki, and Yasuteru Shigeta) Chapter 3 - An Introduction to Equation-of-Motion and Linear-Response Coupled-Cluster Methods for Electronically Excited States of Molecules (John D. Watts) Chapter 4 - Exploring Photobiology and Biospectroscopy with the SAC-CI (Symmetry-Adapted Cluster-Configuration Interaction) Method (Jun-ya Hasegawa and Hiroshi Nakatsuji) Chapter 5 - Multiconfigurational Quantum Chemistry for Ground and Excited States (Björn O. Roos) Chapter 6 - Relativistic Multireference Perturbation Theory: Complete Active-Space Second-Order Perturbation Theory (CASPT2) with the Four-Component Dirac Hamiltonian (Minori Abe, Geetha Gopakmar, Takahito Nakajima, and Kimihiko Hirao) Chapter 7 - Structure and Properties of Molecular Solutes in Electronic Excited States: A Polarizable Continuum Model Approach Based on the Time-Dependent Density Functional Theory (Roberto Cammi and Benedetta Mennucci) Chapter 8 - Nonadiabatic Excited-State Dynamics of Aromatic Heterocycles: Toward the Time-Resolved Simulation of Nucleobases| (Mario Barbatti, Bernhard Sellner, Adelia J. A. Aquino, and Hans Lischka) Chapter 9 - Excited-State Structural Dynamics of Nucleic Acids and Their Components (Brant E. Billinghurst, Sulayman A. Oladepo, and Glen R. Loppnow) Chapter 10 - Ultrafast Radiationless Decay in Nucleic Acids: Insights from Nonadiabatic Ab Initio Molecular Dynamics (Nikos L. Doltsinis, Phineus R. L. Markwick, Harald Nieber, and Holger Langer) Chapter 11 - Decay Pathways of Pyrimidine Bases: From Gas Phase to Solution (Wei Kong, Yonggang He, and Chengyin Wu) Chapter 12 - Isolated DNA Base Pairs, Interplay Between Theory and Experiment (Mattanjah S. de Vries) Chapter 13 - Isolated Guanine: Tautomerism, Spectroscopy and Excited State Dynamics (Michel Mons, Iliana Dimicoli, and F. Piuzzi) Chapter 14 - Computational Study of UV-Induced Excitations of DNA Fragments (Manoj K. Shukla and Jerzy Leszczynski) Chapter 15 - Non-Adiabatic Photoprocesses of Fundamental Importance to Chemistry: From Electronic Relaxation of DNA Bases to Intramolecular Charge Transfer in Electron Donor-Acceptor Molecules (Marek Z. Zgierski, Takashige Fujiwara, and Edward C. Lim) Chapter 16 - Photostability and Photoreactivity in Biomolecules: Quantum Chemistry of Nucleic Acid Base Monomers and Dimers (Luis Serrano-Andres and Manuela Merchan) Chapter 17 - Computational Modeling of Cytosine Photophysics and Photochemistry: From the Gas Phase to DNA (Luis Blancafort, Michael J. Bearpark, and Michael A. Robb) Chapter 18 - From the Primary Radiation Induced Radicals in DNA Constituents to Strand Breaks: Low Temperature EPR/ENDOR Studies (David M. Close) Chapter 19 - Low Energy Electron Damage to DNA 531 (Leon Sanche) Chapter 20 - Radiation Effects on DNA: Theoretical Investigations of Electron, Hole and Excitation Pathways to DNA Damage (Anil Kumar and Michael D. Sevilla) Chapter 21 - Stable Valence Anions of Nucleic Acid Bases and DNA Strand Breaks Induced by Low Energy Electrons (Janusz Rak, Kamil Mazurkiewicz, Monika Kobylecka, Piotr Storoniak, Maciej Haranczyk, Iwona Dabkowska, Rafal A. Bachorz, Maciej Gutowski, Dunja Radisic, Sarah T. Stokes, Soren N. Eustis, Di Wang, Xiang Li, Yeon Jae Ko, and Kit H. Bowen) Index