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Computational Chemistry
Jerzy Leszczynski
其他書名
Reviews of Current Trends. Volume 6
出版World Scientific, 2001
主題Science / Chemistry / GeneralScience / Chemistry / InorganicScience / Chemistry / Physical & TheoreticalScience / Chemistry / Computational & Molecular ModelingScience / Physics / Quantum TheoryScience / Scientific Instruments
ISBN98127999319789812799937
URLhttp://books.google.com.hk/books?id=HCwRVfVC2jQC&hl=&source=gbs_api
EBookSAMPLE
註釋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 OCo 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 multireference MollerOCoPlesset (MROCoMP) 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 mechanicsOComolecular 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. Contents: Relativistic Multireference M(c)llerOCoPlesset Perturbation Theory (Y Ishikawa & M J Vilkas); 15 Years of CarOCoParrinello Simulations in Physics, Chemistry and Biology (U Rothlisberger); Methods of Combined Quantum/Classical (QM/MM) Modeling for Large Organometallic and Metallobiochemical Systems (I B Bersuker); A Review of Ab Initio Calculations on Proton Transfer in Zeolites (M Allavena & D White); Ionic Clusters with Weakly Interacting ComponentsOCoMagic Numbers Rationalized by the Shell Structure (S Roszak & J Leszczynski); Turning Point Quantization and ScaletOCoWavelet Analysis (C R Handy). Readership: Graduate students and researchers in computational chemistry."