The gap between experimental objects and models for calculations in chemistry is being bridged. The size of experimental nano-objects is decreasing, while reliable calculations are feasible for larger and larger molecular systems. The results of these calculations for isolated molecules are becoming more relevant for experiments. However, there are still significant challenges for computational methods. This series of books presents reviews of current advances in computational methodologies and applications.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.
Reihe
Sprache
Verlagsort
Zielgruppe
Für höhere Schule und Studium
Produkt-Hinweis
Fadenheftung
Gewebe-Einband
Maße
Höhe: 233 mm
Breite: 157 mm
Dicke: 23 mm
Gewicht
ISBN-13
978-981-238-702-8 (9789812387028)
Copyright in bibliographic data and cover images is held by Nielsen Book Services Limited or by the publishers or by their respective licensors: all rights reserved.
Schweitzer Klassifikation
Herausgeber*in
East Tennessee State Univ, Usa
Jackson State Univ, Usa
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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 Suhnel; 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
