Chapter 1 of this volume provides an overview of the theoretical and numerical aspects in the development of the polarizable continuum model (PCM). Chapter 2 demonstrates a multiplicative scheme used to estimate the properties of two- and three-dimensional clusters from the properties of their one-dimensional components. Chapter 3 discusses the application of ab initio methods for a reliable evaluation of the characteristics of hydrogen-bonded and van der Waals complexes.

Ab initio quantum-chemical methods are popular among researchers investigating various aspects of DNA. The properties of DNA base polyads linked by base–base hydrogen bonds are reviewed in Chapter 4, while Chapter 5 reviews the primary radiation-induced defects in nucleic acid building blocks, and how DNA can be influenced by chemical and environmental effects. Finally, Chapter 6 discusses available experimental data of DNA bases, base pairs, and their complexes with water.

Contents:

• Computational Modelling of the Solvent Effects on Molecular Properties: An Overview of the Polarizable Continuum Model (PCM) Approach (R Cammi et al.)
• Electronic and Nonlinear Optical Properties of 2-Methyl-4-Nitroaniline Clusters (M Guillaume et al.)
• Ab Initio Calculations of the Intermolecular Nuclear Spin–Spin Coupling Constants (M Pecul & J Sadlej)
• Base Polyad Motifs in Nucleic Acids — Biological Significance, Occurrence in Three-Dimensional Experimental Structures and Computational Studies (M Meyer & J Sühnel)
• Model Calculations of Radiation Induced Damage in DNA Constituents Using Density Functional Theory (D M Close)
• Excited States of Nucleic Acid Bases (M K Shukla & J Leszczynski)