Download or read book Structure Determination from Powder Diffraction Data written by William I. F. David and published by OUP Oxford. This book was released on 2002 with total page 358 pages. Available in PDF, EPUB and Kindle. Book excerpt: Our understanding of the properties of materials, from drugs and proteins to catalysts and ceramics, is almost always based on structural information. This book describes the new developments in the realm of powder diffraction which make it possible for scientists to obtain such information even from polycrystalline materials. Written and edited by experts active in the field, and covering both the fundamental and applied aspects of structure solution from powder diffraction data, this book guides both novices and experienced practitioners alike through the maze of possibilities.
Download or read book Determination of Organic Crystal Structures by X Ray Powder Diffraction written by Lorraine McBride and published by . This book was released on 2000 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Structure Determination from Powder Diffraction Data written by W. I. F. David and published by OUP Oxford. This book was released on 2006-08-03 with total page 358 pages. Available in PDF, EPUB and Kindle. Book excerpt: The art of solving a structure from powder diffraction data has developed rapidly over the last ten years to the point where numerous crystal structures, both organic and inorganic, have been solved directly from powder data. However, it is still an art and, in contrast to its single crystal equivalent, is far from routine. The art lies not only in the correct application of a specific experimental technique or computer program, but also in the selection of the optimal path for the problem at hand. Written and edited by experts active in the field, and covering both the fundamental and applied aspects of structure solution from powder diffraction data, this book guides both novices and experienced practitioners alike through the maze of possibilities.
Download or read book Fundamentals of Powder Diffraction and Structural Characterization of Materials Second Edition written by Vitalij Pecharsky and published by Springer Science & Business Media. This book was released on 2008-11-24 with total page 751 pages. Available in PDF, EPUB and Kindle. Book excerpt: A little over ?ve years have passed since the ?rst edition of this book appeared in print. Seems like an instant but also eternity, especially considering numerous developments in the hardware and software that have made it from the laboratory test beds into the real world of powder diffraction. This prompted a revision, which had to be beyond cosmetic limits. The book was, and remains focused on standard laboratory powder diffractometry. It is still meant to be used as a text for teaching students about the capabilities and limitations of the powder diffraction method. We also hope that it goes beyond a simple text, and therefore, is useful as a reference to practitioners of the technique. The original book had seven long chapters that may have made its use as a text - convenient. So the second edition is broken down into 25 shorter chapters. The ?rst ?fteen are concerned with the fundamentals of powder diffraction, which makes it much more logical, considering a typical 16-week long semester. The last ten ch- ters are concerned with practical examples of structure solution and re?nement, which were preserved from the ?rst edition and expanded by another example – R solving the crystal structure of Tylenol .
Download or read book Determination of Two Organic Crystal Structures by X ray Diffraction written by Brian Wesley Matthews and published by . This book was released on 1963 with total page 230 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Structure Determination by X Ray Crystallography written by M. F. C. Ladd and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 404 pages. Available in PDF, EPUB and Kindle. Book excerpt: Crystallography may be described as the science of the structure of materi als, using this word in its widest sense, and its ramifications are apparent over a broad front of current scientific endeavor. It is not surprising, therefore, to find that most universities offer some aspects of crystallography in their undergraduate courses in the physical sciences. It is the principal aim of this book to present an introduction to structure determination by X-ray crystal lography that is appropriate mainly to both final-year undergraduate studies in crystallography, chemistry, and chemical physics, and introductory post graduate work in this area of crystallography. We believe that the book will be of interest in other disciplines, such as physics, metallurgy, biochemistry, and geology, where crystallography has an important part to play. In the space of one book, it is not possible either to cover all aspects of crystallography or to treat all the subject matter completely rigorously. In particular, certain mathematical results are assumed in order that their applications may be discussed. At the end of each chapter, a short bibliog raphy is given, which may be used to extend the scope of the treatment given here. In addition, reference is made in the text to specific sources of information. We have chosen not to discuss experimental methods extensively, as we consider that this aspect of crystallography is best learned through practical experience, but an attempt has been made to simulate the interpretive side of experimental crystallography in both examples and exercises.
Download or read book Structure Determination by X Ray Crystallography written by M. Ladd and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 519 pages. Available in PDF, EPUB and Kindle. Book excerpt: X-ray crystaIlography provides us with the most accurate picture we can get of atomic and molecular structures in crystals. It provides a hard bedrock of structural results in chemistry and in mineralogy. In biology, where the structures are not fuIly crystaIline, it can still provide valuable results and, indeed, the impact here has been revolutionary. It is still an immense field for young workers, and no doubt will provide yet more striking develop ments of a major character. It does, however, require a wide range of inteIlectual application, and a considerable ability in many fields. This book will provide much help. It is a very straightforward and thorough guide to every aspect of the subject. The authors are experienced both as research workers themselves and as teachers of standing, and this is shown in their clarity of exposition. There are plenty of illustrations and worked examples to aid the student to obtain areal grasp of the subject.
Download or read book Structure Determination by X ray Crystallography written by Mark F.C. Ladd and published by Springer Science & Business Media. This book was released on 2003-09-30 with total page 874 pages. Available in PDF, EPUB and Kindle. Book excerpt: I was highly flattered when I was asked by Mark Ladd and Rex Palmer if I would write the Foreword to this Fourth Edition of their book. "Ladd & Palmer" is such a well-known and classic book on the subject of crystal structure determination, one of the standards in the field: I did feel daunted by the prospect, and wondered if I could do justice to it. The determination of crystal structures by X-ray crystallography has come a long way since the 1912 discoveries of von Laue and the Braggs. In the intervening years great advances have been made, so that today it is almost taken for granted that crystal structures can be determined in which hundreds, if not thousands, of sepa rate atomic positions can be found with apparent ease. In the early years the struc tures of relatively simple materials, such as the alkali halides, were often argued over and even disputed, whereas today we routinely see published structures of most complex molecular crystals, including the structures of viruses and proteins.
Download or read book Powder Diffraction written by Georg Will and published by Springer Science & Business Media. This book was released on 2006-01-26 with total page 232 pages. Available in PDF, EPUB and Kindle. Book excerpt: Crystal structure analysis from powder diffraction data has attracted considerable and ever growing interest in the last decades. X-ray powder diffraction is best known for phase analysis (Hanawalt files) dating back to the 30s. In the late 60s the inherent potential of powder diffraction for crystallographic problems was realized and scientists developed methods for using powder diffraction data at first only for the refinement of crystal structures. With the development of ever growing computer power profile fitting and pattern decomposition allowed to extract individual intensities from overlapping diffraction peaks opening the way to many other applications, especially to ab initio structure determination. Powder diffraction today is used in X-ray and neutron diffraction, where it is a powerful method in neutron diffraction for the determination of magnetic structures. In the last decade the interest has dramatically improved. There is hardly any field of crystallography where the Rietveld, or full pattern method has not been tried with quantitative phase analysis the most important recent application.
Download or read book The Complementary Use of Theoretical Structure Prediction and X ray Powder Diffraction Data in Crystal Structure Determination written by and published by . This book was released on with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: The successful prediction of the crystal structure and symmetry of a material can give valuable insight into many of its properties, as well as the feasibility of thermodynamically stable poly-morphs to exist. It is not uncommon, however, for numerous theoretical structures to be found within a narrow energy range, making absolute characterisation of the crystal structure impossi-ble. The aim of this project was to investigate a number of structures from this scenario, high-lighting the key differences between three potential methods for the automated comparison of predicted and experimental crystal structures. This work was carried out by comparing the simulated powder diffraction patterns of theoretical predicted crystal structures of small organic materials with their experimental powder diffraction patterns, so that the experimentally identified structure could be automatically singled out from the many calculated. The use of traditional agreement factors (eg. Rwp) was compared with more sophisticated approaches namely PolySNAP, which uses principal-component analysis, and Compare.x, an algorithm based on weighted cross-correlation. Five structures were analysed, two of which had not been previously characterised. As the structure prediction calculations are carried out at 0K, and experimental data were collected over a range of temperatures (10K-293K), the effect of the resulting variations in lattice parameters on the automated processes is discussed. In all cases, Rwp has proven to be a poor and unreliable discriminator in the comparison of pre-dicted and experimental structures. The more contemporary methods based on PolySNAP and Compare.x both gave encouraging results when used to study the three known structures imida-zole, chlorothalonil and 5-azauracil, and they have consequently been used in the successful so-lution of the two previously unknown structures adenine and guanine. A difference in sensitivity in the matching of data collected at different te.
Download or read book Structure Determination by X ray Crystallography written by Mark F.C. Ladd and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 850 pages. Available in PDF, EPUB and Kindle. Book excerpt: I was highly flattered when I was asked by Mark Ladd and Rex Palmer if I would write the Foreword to this Fourth Edition of their book. "Ladd & Palmer" is such a well-known and classic book on the subject of crystal structure determination, one of the standards in the field: I did feel daunted by the prospect, and wondered if I could do justice to it. The determination of crystal structures by X-ray crystallography has come a long way since the 1912 discoveries of von Laue and the Braggs. In the intervening years great advances have been made, so that today it is almost taken for granted that crystal structures can be determined in which hundreds, if not thousands, of sepa rate atomic positions can be found with apparent ease. In the early years the struc tures of relatively simple materials, such as the alkali halides, were often argued over and even disputed, whereas today we routinely see published structures of most complex molecular crystals, including the structures of viruses and proteins.
Download or read book Fundamentals of Powder Diffraction and Structural Characterization of Materials written by Vitalij Pecharsky and published by Springer Science & Business Media. This book was released on 2003-05-31 with total page 752 pages. Available in PDF, EPUB and Kindle. Book excerpt: Requires no prior knowledge of the subject, but is comprehensive and detailed making it useful for both the novice and experienced user of the powder diffraction method. Useful for any scientific or engineering background, where precise structural information is required. Comprehensively describes the state-of-the-art in structure determination from powder diffraction data both theoretically and practically using multiple examples of varying complexity. Pays particular attention to the utilization of Internet resources, especially the well-tested and freely available computer codes designed for processing of powder diffraction data.
Download or read book X Ray Diffraction Crystallography written by Yoshio Waseda and published by Springer Science & Business Media. This book was released on 2011-03-18 with total page 320 pages. Available in PDF, EPUB and Kindle. Book excerpt: X-ray diffraction crystallography for powder samples is a well-established and widely used method. It is applied to materials characterization to reveal the atomic scale structure of various substances in a variety of states. The book deals with fundamental properties of X-rays, geometry analysis of crystals, X-ray scattering and diffraction in polycrystalline samples and its application to the determination of the crystal structure. The reciprocal lattice and integrated diffraction intensity from crystals and symmetry analysis of crystals are explained. To learn the method of X-ray diffraction crystallography well and to be able to cope with the given subject, a certain number of exercises is presented in the book to calculate specific values for typical examples. This is particularly important for beginners in X-ray diffraction crystallography. One aim of this book is to offer guidance to solving the problems of 90 typical substances. For further convenience, 100 supplementary exercises are also provided with solutions. Some essential points with basic equations are summarized in each chapter, together with some relevant physical constants and the atomic scattering factors of the elements.
Download or read book Crystal Structure Determination from Powder Diffraction written by Abraham Clearfield and published by . This book was released on 2002 with total page 160 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Advanced Strategies for Determining Organic Crystal Structures from Powder Diffraction Data written by Philippe Fernandes and published by . This book was released on 2006 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Crystal Structure Analysis written by Jenny Pickworth Glusker and published by Oxford University Press. This book was released on 2010-05-27 with total page 299 pages. Available in PDF, EPUB and Kindle. Book excerpt: The purpose of this book is to explain why molecular structure can be determined by single-crystal diffraction of X rays. It is not an account of the practical procedural details, but rather an account of the underlying physical principles, and the kinds of experiments and methods of handling the experimental data that are used.
Download or read book Fifty Years of X Ray Diffraction written by P.P. Ewald and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 735 pages. Available in PDF, EPUB and Kindle. Book excerpt: Origin, Scope, and Plan of this Book In July 1962 the fiftieth anniversary of Max von Laue's discovery of the Diffraction of X-rays by crystals is going to be celebrated in Munich by a large international group of crystallographers, physi cists, chemists, spectroscopists, biologists, industrialists, and many others who are employing the methods based on Laue's discovery for their own research. The invitation for this celebration will be issued jointly by the Ludwig Maximilian University of Munich, where the discovery was made, by the Bavarian Academy of Sciences, where it was first made public, and by the International Union of Crystallo graphy, which is the international organization of the National Committees of Crystallography formed in some 30 countries to repre sent and advance the interests of the 3500 research workers in this field. The year 1912 also is the birth year of two branches of the physical sciences which developed promptly from Laue's discovery, namely X-ray Crystal Structure Analysis which is most closely linked to the names ofW. H. (Sir William) Bragg and W. L. (Sir Lawrence) Bragg, and X-ray Spectroscopy which is associated with the names of W. H. Bragg, H. G. J. Moseley, M. de Broglie and Manne Siegbahn. Crystal Structure Analysis began in November 1912 with the first papers ofW. L. Bragg, then still a student in Cambridge, in which, by analysis of the Laue diagrams _of zinc blende, he determined the correct lattice upon which the structure of this crystal is built.
