Item description for Computational Chemistry: Reviews of Current Trends by Jerzy Leszczynski...
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.
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Studio: World Scientific Publishing Company
Est. Packaging Dimensions: Length: 8.98" Width: 6.14" Height: 0.79" Weight: 1.1 lbs.
Publisher World Scientific Publishing Company
ISBN 9812560971 ISBN13 9789812560971
Availability 0 units.
More About Jerzy Leszczynski
Jerzy Leszczynski is Professor of Chemistry and a President's Distinguished Fellow. Director of Interdisciplinary Nanotoxicity Center. Author and co-author of almost 700 peer-reviewed papers (H index 47) and 50 book chapter. Editor of Structural Chemistry. Editor of two book series (WS and Springer - total 19 books published). Editor of two books for the TCC series (Elsevier) and co-editor of Practical Aspects of Computational Chemistry - collaborative project between European Academy of Sciences and Springer. Guest editor of 23 special issues of various journals. Member of Editorial Boards of 8 journals.
Jerzy Leszczynski was born in 1949 and has an academic affiliation as follows - Jackson State University, USA.
Reviews - What do customers think about Computational Chemistry: Reviews of Current Trends?
good summary of trends Aug 6, 2005
Stay current in computational chemistry with this text. The chapters summarise recent techniques and show the continuing influence of advances in computer hardware and software. Basically, the molecules that you can usefully simulate keep getting bigger.
Several chapters discuss ab initio methods. Conceptually, these are always attractive, in enabling a first principles construction of molecules or reactions. There is extensive specific discussion of applying the methods towards DNA molecules. In part to predict various three dimensional structures.
The book is ideal for a graduate student in the field.