The Application of Charge Density Research to Chemistry and Drug Design PDF Download
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Author: G.A. Jeffrey
Publisher: Springer Science & Business Media
ISBN: 1461537002
Category : Science
Languages : en
Pages : 408
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Book Description
In the past twenty years, the X-ray crystallography of organic molecules has expanded rapidly in two opposite directions. One is towards larger and larger biological macromolecules and the other is towards the fine details of the electronic structure of small molecules. Both advances required the development of more sophisticated methodologies. Both were made possible by the rapid development of computer technology. X-ray diffraction equipment has responded to these demands, in the one case by the ability to measure quickly many thousands of diffraction spectra, in the other by providing instruments capable of very high precision. Molecules interact through their electrostatic potentials and therefore their experimental and theoretical measurement and calculation is an essential component to understanding the electronic structure of chemical and biochemical reactions. In this ASI, we have brought together experts and their students from both the experimental and theoretical sides of this field, in order that they better understand the philosophy and complexity of these two complementary approaches. George A. Jeffrey Department of Crystallography University of Pittsburgh Pittsburgh, Pennsylvania 15260 USA vii CONTENTS LECTURES General Considerations on Methods for Studying Molecular Structures and Electron Density Distributions ..
Author: G.A. Jeffrey
Publisher: Springer Science & Business Media
ISBN: 1461537002
Category : Science
Languages : en
Pages : 408
Get Book Here
Book Description
In the past twenty years, the X-ray crystallography of organic molecules has expanded rapidly in two opposite directions. One is towards larger and larger biological macromolecules and the other is towards the fine details of the electronic structure of small molecules. Both advances required the development of more sophisticated methodologies. Both were made possible by the rapid development of computer technology. X-ray diffraction equipment has responded to these demands, in the one case by the ability to measure quickly many thousands of diffraction spectra, in the other by providing instruments capable of very high precision. Molecules interact through their electrostatic potentials and therefore their experimental and theoretical measurement and calculation is an essential component to understanding the electronic structure of chemical and biochemical reactions. In this ASI, we have brought together experts and their students from both the experimental and theoretical sides of this field, in order that they better understand the philosophy and complexity of these two complementary approaches. George A. Jeffrey Department of Crystallography University of Pittsburgh Pittsburgh, Pennsylvania 15260 USA vii CONTENTS LECTURES General Considerations on Methods for Studying Molecular Structures and Electron Density Distributions ..
Author: George A. Jeffrey
Publisher:
ISBN:
Category : Charge density waves
Languages : en
Pages : 409
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Book Description
Author: Carlo Gatti
Publisher: Springer Science & Business Media
ISBN: 9048138361
Category : Science
Languages : en
Pages : 800
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Book Description
Modern Charge-Density Analysis focuses on state-of-the-art methods and applications of electron-density analysis. It is a field traditionally associated with understanding chemical bonding and the electrostatic properties of matter. Recently, it has also been related to predictions of properties and responses of materials (having an organic, inorganic or hybrid nature as in modern materials and bio-science, and used for functional devices or biomaterials). Modern Charge-Density Analysis is inherently multidisciplinary and written for chemists, physicists, crystallographers, material scientists, and biochemists alike. It serves as a useful tool for scientists already working in the field by providing them with a unified view of the multifaceted charge-density world. Additionally, this volume facilitates the understanding of scientists and PhD students planning to enter the field by acquainting them with the most significant and promising developments in this arena.
Author: Philip Coppens
Publisher: International Union of Crystallography
ISBN: 0195356942
Category : Science
Languages : en
Pages : 373
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Book Description
This book deals with the electron density distribution in molecules and solids as obtained experimentally by X-ray diffraction. It is a comprehensive treatment of the methods involved, and the interpretation of the experimental results in terms of chemical bonding and intermolecular interactions. Inorganic and organic solids, as well as metals, are covered in the chapters dealing with specific systems. As a whole, this monograph is especially appealing because of its broad interface with numerous disciplines. Accurate X-ray diffraction intensities contain fundamental information on the charge distribution in crystals, which can be compared directly with theoretical results, and used to derive other physical properties, such as electrostatic moments, the electrostatic potential and lattice energies, which are accessible by spectroscopic and thermodynamic measurements. Consequently, the work will be of great interest to a broad range of crystallographers and physical scientists.
Author: P.M. Dean
Publisher: Springer Science & Business Media
ISBN: 9401113505
Category : Science
Languages : en
Pages : 358
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Book Description
Molecular similarity searching is fast becoming a key tool in organic chemistry. In this book, the editor has brought together an international team of authors, each working at the forefront of this technology, providing a timely and concise overview of current research. The chapters focus principally on those methods which have reached sufficient maturity to be of immediate practical use in molecular design.
Author: Judith A K Howard
Publisher: Springer Science & Business Media
ISBN: 9401146535
Category : Science
Languages : en
Pages : 363
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Book Description
Recent years have seen a dramatic increase in the use of crystal structure information and computational techniques in the design and development of a very wide range of novel materials. These activities now encompass a broad chemical spectrum, reflected in the contributions published here, which cover: modern crystallographic techniques, databases and knowledge bases of experimental results, computational techniques and their interplay with experimental information, hydrogen bonding and other intermolecular interactions, supramolecular assembly and crystal structure prediction, and practical examples of materials design. Each author is a recognised expert and the volume contains state-of-the-art results set in the context of essential background material and augmented by extensive bibliographies. The volume provides a coherent introduction to a rapidly developing field and will be of value to both specialists and non-specialists at the doctoral and post-doctoral levels.
Author: Remi Chauvin
Publisher: Springer
ISBN: 3319290223
Category : Science
Languages : en
Pages : 582
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Book Description
This is the first edited volume that features two important frameworks, Hückel and quantum chemical topological analyses. The contributors, which include an array of academics of international distinction, describe recent applications of such topological methods to various fields and topics that provide the reader with the current state-of-the-art and give a flavour of the wide range of their potentialities.
Author:
Publisher: Elsevier
ISBN: 0080550908
Category : Science
Languages : en
Pages : 369
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Book Description
Progress in molecular structure research reflects progress in chemistry in many ways. Much of it is thus blended inseparably with the rest of chemistry. It appears to be prudent, however, to review the frontiers of this field from time to time. This may help the structural chemist to delineate the main thrusts of advances in this area of research. What is even more important though, these efforts may assist the rest of the chemists to learn about new possibilities in structural studies, both methodological and interpretation. The aim is to make this a user-oriented series. Structural chemists of excellence will be critically evaluating a field or direction including their own achievements, and charting expected developments.
Author: Chérif Matta
Publisher: Walter de Gruyter GmbH & Co KG
ISBN: 3110565714
Category : Science
Languages : en
Pages : 265
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Book Description
Quantum crystallography (QCr) is a novel scientific discipline combining quantum chemistry methods and crystal structure determination. Written by leading experts in the field, this book describes original quantum-mechanical approaches to obtain crystallographic data of enhanced value and explains how they correlate with real diffraction and scattering experiments. In particular, the book covers quantum N-representability, Clinton equations, kernel energy method (KEM), and quantum theory of atoms in molecules (QTAIM) methods and their applications in crystallographic studies. Readers will be interested in the Foreword written by Nobel Laureate Ada Yonath and the Epilogue by noted science philosopher Olimpia Lombardi.
Author: Jean-Pierre Farges
Publisher: CRC Press
ISBN: 1000715760
Category : Technology & Engineering
Languages : en
Pages : 871
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Book Description
This work examines all aspects of organic conductors, detailing recent theoretical concepts and current laboratory methods of synthesis, measurement, control and analysis. It describes advances in molecular-scale engineering, including switching and memory systems, Schottky and electroluminescent diodes, field-effect transistors, and photovoltaic devices and solar cells.
