Computational Chemistry : Reviews of Current Trends, Vol. 6.
Title:
Computational Chemistry : Reviews of Current Trends, Vol. 6.
Author:
Leszczynski, Jerzy.
ISBN:
9789812799937
Personal Author:
Physical Description:
1 online resource (277 pages)
Series:
Computational Chemistry: Reviews of Current Trends ; v.6
Computational Chemistry: Reviews of Current Trends
Contents:
CONTENTS -- Preface -- Chapter 1: Relativistic Multireference Moller-Plesset Perturbation Theory -- Abstract -- 1.1 Introduction -- 1.2 Relativistic multireference Moller-Plesset perturbation theory -- 1.3 Computational -- 1.4 Relativistic MR-MP calculations on aluminumlike ions -- Bibliography -- Chapter 2: 15 Years of Car-Parrinello Simulations in Physics Chemistry and Biology -- Abstract -- 1. Introduction -- 2. Principles of the Car-Parrinello Methods -- 3. Ab initio Molecular Dynamics Programs -- 4. Applications: The Past the Present and the Future -- 5. Outlook -- References -- Chapter 3: Methods of Combined Quantum/Classical (QM/MM) Modeling for Large Organometallic and Metallobiochemical Systems -- Abstract -- I. Introduction -- II. General Theoretical Background -- III. QM/MM Methods For Transition Metal Systems -- IV. Conclusions -- V. Acknowledgements -- References -- Chapter 4: A Review of Ab Initio Calculations on Proton Transfer in Zeolites -- Abstract -- Introduction -- Structure and Properties of Zeolites -- Experimental Methods and Evidence for Proton Transfer in Zeolites -- Applicability of Quantum Chemistry Methodology to the Investigation of Structural and Electronic Properties of Zeolite- Adsorbate Complexes -- Ab-initio Calculations of Properties of Zeolite-Adsorbate Adsorption Complexes -- Concluding Remarks -- References -- Chapter 5: Ionic Clusters with Weakly Interacting Components-Magic Numbers Rationalized by the Shell Structure -- Abstract -- 1. Introduction -- 2. The Core Ions -- 3. The Shells -- 4. Geometries of the Clusters -- 5. Nature of Interactions -- 6. Properties of Clusters -- 7. Conclusions -- Reference -- Chapter 6: Turning Point Quantization and Scalet-Wavelet Analysis -- Abstract -- 1.1 Introduction -- 1.2 Moment Quantization.
1.3 Continuous Wavelet Transform Analysis -- 1.4 The Scalet Equation -- 1.5 Turning Point Quantization in the Scalet-Wavelet Representation: An Exact Theory -- 1.6 Conclusion and Acknowledgment -- Bibliography -- Index.
Abstract:
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 multireference 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. Contents: Relativistic Multireference Møller-Plesset Perturbation Theory (Y Ishikawa & M J Vilkas); 15 Years of Car-Parrinello
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 Components-Magic Numbers Rationalized by the Shell Structure (S Roszak & J Leszczynski); Turning Point Quantization and Scalet-Wavelet Analysis (C R Handy). Readership: Graduate students and researchers in computational chemistry.
Local Note:
Electronic reproduction. Ann Arbor, Michigan : ProQuest Ebook Central, 2017. Available via World Wide Web. Access may be limited to ProQuest Ebook Central affiliated libraries.
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