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Reviews in Computational Chemistry, Volume 1
This book is an account of current developments in computational chemistry, a new multidisciplinary area of research. Experts in computational chemistry, the editors use and develop techniques for computer-assisted molecular design. The core of the text itself deals with techniques for computer-assisted molecular design. The book is suitable for both beginners and experts. In addition, protocols and software for molecular recognition and the relationship between structure and biological activity of drug molecules are discussed in detail. Each chapter includes a mini-tutorial, as well as discussion of advanced topics. Special Feature: The appendix to this book contains an extensive list of available software for molecular modeling.
Microclusters
This volume contains the proceedings of the first in a series of biennial NEC Symposia on Fundamental Approaches to New Material Phases sponsored by the NEC Corporation, Tokyo, Japan. The symposium was held Octo ber 20-22, 1986, at Hakone Kanko Hotel in Hakone near Mt. Fuji, and on October 23 at NEC Laboratories in Kawasaki, Japan. About 40 partic ipants stayed together at the symposium sites during this period. They enjoyed intense and wide-ranging discussions in a conference room facing Mt. Fuji and the beautiful lake Ashinoko extending from the foot of the slope in the old crater. The title of the volume, Microclusters, means microscopic aggregates consisting of a few tens through a few h...
Modern Electronic Structure Theory
Modern Electronic Structure Theory provides a didactically oriented description of the latest computational techniques in electronic structure theory and their impact in several areas of chemistry. The book is aimed at first year graduate students or college seniors considering graduate study in computational chemistry, or researchers who wish to acquire a wider knowledge of this field.
Recent Advances in Relativistic Molecular Theory
Relativistic effects, though minor in light atoms, increase rapidly in magnitude as the atomic number increases. For heavy atom species, it becomes necessary to discard the SchrAdinger equation in favor of the Dirac equation. Construction of an effective many-body Hamiltonian that accurately accounts for both relativistic and electron correlation effects in many-electron systems is a challenge. It is only in the past 20OCo25 years that relativistic quantum chemistry has emerged as a field of research in its own right, and it seems certain that relativistic many-electron calculations of molecular properties will assume increasing importance in the years ahead as relativistic quantum chemistry...
Relativistic Electronic Structure Theory - Fundamentals
The first volume of this two part series is concerned with the fundamental aspects of relativistic quantum theory, outlining the enormous progress made in the last twenty years in this field. The aim was to create a book such that researchers who become interested in this exciting new field find it useful as a textbook, and do not have to rely on a rather large number of specialized papers published in this area.·No title is currently available that deals with new developments in relativistic quantum electronic structure theory·Interesting and relevant to graduate students in chemistry and physics as well as to all researchers in the field of quantum chemistry·As treatment of heavy elements becomes more important, there will be a constant demand for this title
Modern Electronic Structure Theory
Modern Electronic Structure Theory provides a didactically oriented description of the latest computational techniques in electronic structure theory and their impact in several areas of chemistry. The book is aimed at first year graduate students or college seniors considering graduate study in computational chemistry, or researchers who wish to acquire a wider knowledge of this field.
Quantum Chemistry: The Challenge of Transition Metals and Coordination Chemistry
Over the last twenty years, developments of the ab initio metho dologies and of the computing capacities have progressively turned quantum chemistry into a predictive tool for molecular systems involving only light elements. The situation appears less advanced for systems containing transition metal elements where specific difficulties arise, like those 1inked to the quasi-degeneracy of the lowest atomic states. Correlation effects, which are important only for quantitative accuracy in the treatment of molecules made of light elements, need sometimes to be considered even for a qualitative des cription of transition metals systems (like the multiple metal-metal bond). The treatment of atoms ...
Congenital Heart Defects
-Numerous illustrations help the reader visualize the anatomy and key operative steps -Written in an accessible, easy-to-read format that allows the reader to understand the steps for the surgical procedure -Comprehensively cover all the material necessary to make competent decisions on treatment -Each chapter is dedicated to one single malformation allowing the reader to fully understand that malformation before moving on
The Chemistry of Organic Silicon Compounds, Volume 3
Complementing the six volumes already published in Patai'sChemistry of the Functional Groups series this title covers topicsnot previously updated in the set. Written by key researchers in the field it includes more practicalchapters and industrial examples than before as well as additionalmaterial. There is a strong emphasis on "Poly" derivatives of variousclasses of silicon compounds as well as a chapter on silicon inmodern high-technology. These supplement the "practical" parts ofearlier volumes and enhance past material. * Continues with the high standard expected of the series * Complement to the 3 volume set of the chemistry of organicsilicon compounds published in 1998 * Updates conte...
Advanced Topics in Theoretical Chemical Physics
Advanced Topics in Theoretical Chemical Physics is a collection of 20 selected papers from the scientific presentations of the Fourth Congress of the International Society for Theoretical Chemical Physics (ISTCP) held at Marly-le-Roi, France, in July 2002. Advanced Topics in Theoretical Chemical Physics encompasses a broad spectrum in which scientists place special emphasis on theoretical methods in chemistry and physics. The chapters in the book are divided into five sections: I: Advances Chemical Thermodynamics II: Electronic Structure of Molecular Systems III: Molecular Interaction and Dynamics IV: Condensed Matter V: Playing with Numbers This book is an invaluable resource for all academics and researchers interested in theoretical, quantum or statistical, chemical physics or physical chemistry. It presents a selection of some of the most advanced methods, results and insights in this exciting area.
