Item description for Computational Chemistry: Reviews of Current Trends (Computational Chemistry: Reviews of Current Trends, Vol 6) by Jerzy Leszczynski...
There are strong indications that, in the 21st century, computational chemistry will be a prime research tool not only for the basic sciences but also for the life and materials sciences. Recent developments in nanotechnology allow us to detect a layer of single atoms. Researchers are able not only to image but also to manipulate molecules and atoms. It does not take much imagination to realize that before performing such a task on a real system it is much easier and faster to study models on computers. That is the aim of this volume - it provides up-to-date reviews which cover representative areas of computational chemistry. In Chapter 1, Y. Ishikawa and M.J. Vilkas provide a review of multi-reference Moller-Plesset (MR-MP) perturbation theory. Fifteen years ago Roberto Car of Princeton University and Michele Parrinello of Max Planck Institute introduced a method that revolutionized electronic structure calculations for molecules, liquids and solids. Ursula Rothlisberger, a former member of Parrinello's group, reviews the formation of the method in its most common implementations in Chapter 2. In the third chapter, Isaac B. Bersuker describes the general theory of the combined quantum mechanics-molecular mechanics (QM/MM) approach. In Chapter 4, Marcel Allavena and David White present a review of applications of computational chemistry to proton transfer, the primary process for acid-base chemistry on zeolites. Chapter 5 is a review by S. Roszak and J. Leszczynski of recent data on the clusters formed from the charged ion and weakly interacting ligands. The last chapter, contributed by Carlos R. Handy, is devoted to recent developments in the incorporation of continuous wavelet transform analysis into quantum operator theory.
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Studio: World Scientific Publishing Company
Est. Packaging Dimensions: Length: 8.4" Width: 5.9" Height: 0.9" Weight: 1.05 lbs.
Publisher World Scientific Publishing Company
ISBN 9810246609 ISBN13 9789810246600
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 (Computational Chemistry: Reviews of Current Trends, Vol 6)?
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.