Computational Chemistry: Reviews Of Current Trends, Vol. 6

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.

Dettagli sul prodotto

• Con la collaborazione di: Marcel Allavena (Editore), Allavena Marcel (Editore), Isaac B Bersuker (Editore), Isaac B. Bersuker (Editore), Carlos R Handy (Editore), Carlos R Handy (Editore), Carlos R. Handy (Editore), Isaac B Bersuker (Editore), Yasuyuki Ishikawa (Editore), Ishikawa Yasuyuki (Editore), Jerzy Leszczynski (Editore), Leszczynski Jerzy (Editore), Szczepan Roszak (Editore), Ursula Rothlisberger (Editore)
• Editore: Ingram Publishers Services
• Lingue: Inglese
• Formato: Copertina rigida
• Pubblicazione: 29.08.2001
• EAN: 9789810246600
• ISBN: 978-981-02-4660-0
• Serie: Computational Chemistry: Revie; Computational Chemistry: Revie; Computational Chemistry: Reviews Of Current Trends
• Categorie: Scienze naturali, medicina, informatica, tecnica > Chimica > Chimica inorganica; SCIENCE / Chemistry / General, SCIENCE / Scientific Instruments, SCIENCE / Laboratory Techniques, chemistry, Scientific equipment, experiments & techniques, Scientific equipment, experiments and techniques