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Author: Warren J. Hehre Publisher: Wiley-Interscience ISBN: Category : Science Languages : en Pages : 572
Book Description
This book addresses the formulation of theoretical molecular orbital models starting from quantum mechanics, and compares them to experimental results. It draws on a series of models that have already received widespread application and are available for new applications.
Author: Warren J. Hehre Publisher: Wiley-Interscience ISBN: Category : Science Languages : en Pages : 572
Book Description
This book addresses the formulation of theoretical molecular orbital models starting from quantum mechanics, and compares them to experimental results. It draws on a series of models that have already received widespread application and are available for new applications.
Author: Anne-Marie Sapse Publisher: Oxford University Press, USA ISBN: 0195098730 Category : Medical Languages : en Pages : 248
Book Description
For the growing number of researchers in organic chemistry, biochemistry, and molecular biology who would like to augment their experiments with theoretical calculations, this book teaches the use of quantum chemical computer programs without going into the complete mathematical details.
Author: Lemont B. Kier Publisher: Springer Science & Business Media ISBN: 364287536X Category : Medical Languages : en Pages : 296
Book Description
A symposium on molecular orbital studies in chemical pharmacology was held at the Battelle Seattle Research Center of Batteile Memorial Institute in Seattle, Washington, U.S.A, on October 20-22, 1969. This volume is a col lection of the lectures presented at that symposium. The use of quantum mechanics to study the actions of molecules of biological importance is being developed by a number of scientists concerned with these phenomena. The advent of high speed computers has made possible the appl i cation of this technique to large molecules, of the kind important in living systems. One result of this expanded computational abi I ity has been the uti I i zation of molecular orbital theory by a group of scientists of diverse backgrounds. The lecturers at this symposium, all interested in molecular orbital theory, have backgrounds in pharmacology, physical chemistry, theoretical chemistry, bio chemistry and medicinal chemistry. The common denominator among these scientists has been the realization that they must search at the primary level of chemical events for explanations of biological phenomena. Since these events are governed to a large extent by the properties of the valence electrons of molecules, molecular orbital theory offers great promise in explaining and predicting biological phenomena. October, 1969 Lemont B. Kier Table of Contents v Preface BERNARD PULLMAN - Electrons in Nucleic Acids and their Cons- tu ent s JAMES R. HOYLAND - Semiempirical MO Theories: A Critique and 31 a Rev i ew of Progress ••••• . •••.
Author: Dmitri Fedorov Publisher: CRC Press ISBN: 1420078496 Category : Science Languages : en Pages : 304
Book Description
Answering the need to facilitate quantum-chemical calculations of systems with thousands of atoms, Kazuo Kitaura and his coworkers developed the Fragment Molecular Orbital (FMO) method in 1999. Today, the FMO method can be applied to the study of whole proteins and protein-ligand interactions, and is extremely effective in calculating the propertie
Author: Chick C Wilson Publisher: World Scientific Publishing Company ISBN: 9813105402 Category : Technology & Engineering Languages : en Pages : 386
Book Description
This important book presents a comprehensive account of the techniques and applications of single crystal neutron diffraction in the area of chemical crystallography and molecular structure. Beginning with a brief description of the general principles and the reasons for choosing the technique — the “why” — the book covers the methods for both the production of neutrons and the measurement of their scattering by molecular crystals — the “how” — followed by a detailed survey of past, present and future applications — the “what”. The coverage of both steady state and pulsed neutron sources and instrumentation is extensive, while the survey of applications is the most comprehensive yet undertaken. The book endeavours to show why the technique is an essential method for studying areas as diverse as hydrogen bonding and weak interactions, organometallics, supramolecular chemistry and crystal engineering, metal hydrides, charge density and pharmaceuticals. It is an ideal reference source for the research worker interested in using neutron diffraction to study the structure of molecules.
Author: Steve Scheiner Publisher: Oxford University Press ISBN: 0198025092 Category : Science Languages : en Pages : 396
Book Description
Because of the importance of the hydrogen bond, there have been scores of insights gained about its fundamental nature by quantum chemical computations over the years. Such methods can probe subtle characteristics of the electronic structure and examine regions of the potential energy surface that are simply not accessible by experimental means. The maturation of the techniques, codes, and computer hardware have permitted calculations of unprecedented reliability and rivaling the accuracy of experimental data. This book strives first toward an appreciation of the power of quantum chemistry to analyze the deepest roots of the hydrogen bond phenomenon. It offers a systematic and understandable account of decades of such calculations, focusing on the most important findings. This book provides readers with the tools to understand the original literature, and to perhaps carry out some calculations of their very own on systems of interest.
Author: Raymond Brun Publisher: Springer Science & Business Media ISBN: 3642788327 Category : Science Languages : en Pages : 474
Book Description
Recently, there have been significant advances in the fields of high-enthalpy hypersonic flows, high-temperature gas physics, and chemistry shock propagation in various media, industrial and medical applications of shock waves, and shock-tube technology. This series contains all the papers and lectures of the 19th International Symposium on Shock Waves held in Marseille in 1993. They will be published in four topical volumes, each containing papers on related topics, and preceded by an overview written by a leading international expert. The volumes may be purchased independently.
Author: Warren J. Hehre
Author: Warren J. Hehre
Author: 
Author: Anne-Marie Sapse
Author: Lemont B. Kier
Author: 
Author: Dmitri Fedorov
Author: 
Author: Chick C Wilson
Author: Steve Scheiner
Author: Raymond Brun