Item description for Computational Chemistry: Reviews of Current Trends by Jerzy Leszczynski...
The contributions in this volume disclose results of current developments in methodologies and applications of computational chemistry methods. The covered topics include fundamentals and applications of propagator calculations, as well as recent developments in the computationally efficient and accurate SAC-CI method, which allows calculation of various electronic states at the same time. SAC-CI studies of excited states of large molecular systems like porphyrins are reviewed, and its application to investigations of surface phenomena is discussed. The book also features a review of recent work on quantum Monte Carlo simulations and the current analysis of developments and applications of the model core potential method. An area of fullerene research is described by results of state-of-the-art investigations into the reality of a highly elusive carbon-carbon bond reorganization process called Stone-Wales rearrangement, which leads to the buckminsterfullerene and other fullerenes. Furthermore, the book discusses the application of computational methods to biomolecules and, in particular, the application of the DFT methods to prediction of molecular structures and the IR spectrum of the DNA bases, as well as currently developed force field parameters and their application in molecular dynamics calculations of biologically important molecules. Lastly, there is a review of a quantum chemistry course which prepares students at the Department of Chemistry of ETH Zurich to perform their own "ab initio" studies.
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Studio: World Scientific Publishing Company
Est. Packaging Dimensions: Length: 8.6" Width: 6.2" Height: 0.9" Weight: 1.25 lbs.
Publisher World Scientific Publishing Company
ISBN 9810228430 ISBN13 9789810228439
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.