Theory and Practice of Direct Methods in Crystallography
Author: 3Island Press
Publisher:
Published: 1980-01-31
Total Pages: 436
ISBN-13: 9781461329800
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Theory and Practice of Direct Methods in Crystallography
Author: M. F. C. Ladd
Publisher: Springer Science & Business Media
Published: 2012-12-06
Total Pages: 432
ISBN-13: 1461329795
DOWNLOAD EBOOKDirect methods of crystal structure determination are usually associated with techniques in which phases for a set of structure factors are determined from the corresponding experimental amplitudes by probabilistic calcula tions. It is thus implied that such ab initio phase calculations do not require a knowledge of atomic positions, and this basis distinguishes direct methods from other techniques for structure determination. An acceptably wider interpretation of the term direct methods leads to other important applica tions involving, inter alia, the use of heavy atoms, resolution-limited phase data for large molecules, rotation functions, and Fourier series. These topics are discussed in the later chapters of this book. Although some earlier theoretical investigations were made by Harker and Kaspar, direct methods may be considered to have begun around the year 1950. Important landmarks in the development of the subject include the book by Hauptmann and Karle, The Centrosymmetric Crystal (1953), the definitive paper by Karle and Karle in Acta Crystallographica (1966), and the recent (1978) sophisticated program package MULTAN 78 produced mainly by Germain, Main, and Woolfson. Woolfson's book, Direct Methods in Crystallography, was published in 1961, but because of the rapid progress in direct methods, much of it soon became outmoded. It is interesting to note that direct methods nearly came into being many years earlier. Certainly the E2 relationship was used implicitly by Lonsdale in 1928 in determining the crystal structure of hexamethylbenzene.
Computing Methods in Crystallography
Author: J. S. Rollett
Publisher: Elsevier
Published: 2016-06-06
Total Pages: 267
ISBN-13: 1483181324
DOWNLOAD EBOOKComputing Methods in Crystallography is a collection of lectures delivered at a Summer School, held in Oxford in August 1962. The book presents the underlying mathematics and computing methods in crystallography. The text covers topics on the algebra required for the fundamental operations of transformation of coordinates, interpolation, approximation of trigonometric and exponential functions, solution of linear equations and derivation of latent roots and vectors; methods for calculation of structure factors, least-squares adjustment, and Fourier series evaluation; the theory and practice of intensity scaling and symmetry determination; and methods of direct phase determination. Crystallographers, physicists, and students in allied fields will find the book very useful.
Direct Methods for Solving Macromolecular Structures
Author: S. Fortier
Publisher: Springer Science & Business Media
Published: 2013-06-29
Total Pages: 505
ISBN-13: 9401590931
DOWNLOAD EBOOKThis book of the proceedings of the 1997 NATO Advanced Study Institute (ASI) on Direct Methods for Solving Macromolecular Structures was assembled from the lecturers' contributions and represents a comprehensive and in-depth overview of crystallographic structure determination methods for macromolecules. While having a focus based on the direct methods, the Institute adopted an inclusive and broad perspective. Thus, both direct and experimental phasing techniques are presented in this book, highlighting their complementarities and synergies. As weil, methodologies spanning the full crystallographic image reconstruction process - from low resolution envelope definition to high resolution atomic refinement- are discussed. The first part of the book introduces the array of tools currently used in structure determination, whether originating from a mathematical, computational or experimental framework. This section of the book displays the variety and ingenuity of old and new phasing approaches developed to solve increasingly complex structures. Some of the contributions focus on recent developments and/or implementations that have given older approaches a new life. A case in point is the re-implementation of Buerger's superposition approach, which is now solving protein structures. Another beautiful example is found in the introduction to the traditional multiple isomorphous replacement approach where new techniques, such as site-directed mutagenesis and the use of inert gases in the preparation of heavy atom derivatives, are described. Equally impressive are the presentations of newer approaches, which take advantage of advances on the experimental front (e. g.
Theories and Techniques of Crystal Structure Determination
Author: Uri Shmueli
Publisher: Oxford University Press
Published: 2007-06-07
Total Pages: 283
ISBN-13: 9780199213504
DOWNLOAD EBOOKThe book is a detailed but concise exposition of crystal structure determination at a graduate level. Discussions range from geometrical principles of crystallography, through relevant experimental methods, to techniques of reliable and accurate determination of crystal structures.
Structure Determination by X-ray Crystallography
Author: Mark F.C. Ladd
Publisher: Springer Science & Business Media
Published: 2003-09-30
Total Pages: 874
ISBN-13: 9780306474538
DOWNLOAD EBOOKI 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.
Crystal Structure Analysis
Author: Alexander J Blake
Publisher: OUP Oxford
Published: 2009-06-18
Total Pages: 408
ISBN-13: 0191569941
DOWNLOAD EBOOKThis text focuses on the practical aspects of crystal structure analysis, and provides the necessary conceptual framework for understanding and applying the technique. By choosing an approach that does not put too much emphasis on the mathematics involved, the book gives practical advice on topics such as growing crystals, solving and refining structures, and understanding and using the results. The technique described is a core experimental method in modern structural chemistry, and plays an ever more important role in the careers of graduate students, postdoctoral and academic staff in chemistry, and final-year undergraduates. Much of the material of the first edition has been significantly updated and expanded, and some new topics have been added. The approach to several of the topics has changed, reflecting the book's new authorship, and recent developments in the subject.
Structure Determination by X-Ray Crystallography
Author: Marcus Frederick Charles Ladd
Publisher: Springer Science & Business Media
Published: 2003-09-30
Total Pages: 868
ISBN-13: 9780306474545
DOWNLOAD EBOOKThis book is an account of crystal symmetry and optical and e-ray diffraction techniques for examining single crystals. It includes the solution of crystal structures by the current methods, worked examples of crystal structure determination, problems and solutions for each chapter.
Direct Methods in Crystallography
Author: Carmelo Giacovazzo
Publisher:
Published: 1980
Total Pages: 458
ISBN-13:
DOWNLOAD EBOOKSingle Crystal Neutron Diffraction from Molecular Materials
Author: Chick C. Wilson
Publisher: World Scientific
Published: 2000
Total Pages: 390
ISBN-13: 9789810237769
DOWNLOAD EBOOKThis important book presents a comprehensive account of the techniques & applications of single crystal neutron diffraction in the area of chemical crystallography & molecular structure. Beginning with a brief description of the general principles & the reasons for choosing the technique - the "why" - the book covers the methods for both the production of neutrons & the measurement of their scattering by molecular crystals - the "how" - followed by a detailed survey of past, present & future applications - the "what". The coverage of both steady state & pulsed neutron sources & 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 & weak interactions, organometallics, supramolecular chemistry & crystal engineering, metal hydrides, charge density & pharmaceuticals. It is an ideal reference source for the research worker interested in using neutron diffraction to study the structure of molecules. Contents: Crystallography & the Importance of Structural Information; Neutron Scattering; Neutron Diffractometers; Review of Applications I: The Accurate Location of Atoms; Review of Applications II: Hydrogen Bonding & Other Intermolecular Interactions; Review of Applications III: Probing Vibrations & Disorder; Impact on Material Properties & Design; The Future: New Instruments, New Sources, New Techniques. Readership: Students & researchers involved in structural science, especially chemical crystallography.
