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)

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