Download or read book Theory and Practice of Direct Methods in 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 432 pages. Available in PDF, EPUB and Kindle. Book excerpt: Direct 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.

Download or read book Theory and Practice of Direct Methods in Crystallography written by 3Island Press and published by . This book was released on 1980-01-31 with total page 436 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Theory and Practice of Direct Methods in Crystallography written by M. F. C. Ladd and published by Springer. This book was released on 1980-01-31 with total page 450 pages. Available in PDF, EPUB and Kindle. Book excerpt: Direct 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.

Download or read book Theories and Techniques of Crystal Structure Determination written by Uri Shmueli and published by Oxford University Press. This book was released on 2007-06-07 with total page 283 pages. Available in PDF, EPUB and Kindle. Book excerpt: The 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.

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 Direct Methods for Solving Macromolecular Structures written by S. Fortier and published by Springer Science & Business Media. This book was released on 2013-06-29 with total page 505 pages. Available in PDF, EPUB and Kindle. Book excerpt: This 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.

Download or read book Crystal Structure Analysis written by Alexander J Blake and published by OUP Oxford. This book was released on 2009-06-18 with total page 408 pages. Available in PDF, EPUB and Kindle. Book excerpt: This 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.

Download or read book Structure Determination by X Ray Crystallography written by Marcus Frederick Charles Ladd and published by Springer Science & Business Media. This book was released on 2003-09-30 with total page 868 pages. Available in PDF, EPUB and Kindle. Book excerpt: This 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.

Download or read book Single Crystal Neutron Diffraction from Molecular Materials written by Chick C. Wilson and published by World Scientific. This book was released on 2000 with total page 390 pages. Available in PDF, EPUB and Kindle. Book excerpt: This 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.

Download or read book International Tables for Crystallography Volume B written by Uri Shmueli and published by Springer Science & Business Media. This book was released on 2008-08-27 with total page 704 pages. Available in PDF, EPUB and Kindle. Book excerpt: International Tables for Crystallography are no longer available for purchase from Springer. For further information please contact Wiley Inc. (follow the link on the right hand side of this page). Volume B presents accounts of the numerous aspects of reciprocal space in crystallographic research. After an introductory chapter, Part 1 presents the reader with an account of structure-factor formalisms, an extensive treatment of the theory, algorithms and crystallographic applications of Fourier methods, and fundamental as well as advanced treatments of symmetry in reciprocal space. In Part 2, these general accounts are followed by detailed expositions of crystallographic statistics, the theory of direct methods, Patterson techniques, isomorphous replacement and anomalous scattering, and treatments of the role of electron microscopy and diffraction in crystal structure determination, including applications of direct methods to electron crystallography. Part 3 deals with applications of reciprocal space to molecular geometry and `best'-plane calculations, and contains a treatment of the principles of molecular graphics and modelling and their applications. A convergence-acceleration method of importance in the computation of approximate lattice sums is presented and the part concludes with a discussion of the Ewald method. Part 4 contains treatments of various diffuse-scattering phenomena arising from crystal dynamics, disorder and low dimensionality (liquid crystals), and an exposition of the underlying theories and/or experimental evidence. Polymer crystallography and reciprocal-space images of aperiodic crystals are also treated. Part 5 of the volume contains introductory treatments of the theory of the interaction of radiation with matter (dynamical theory) as applied to X-ray, electron and neutron diffraction techniques. The simplified trigonometric expressions for the structure factors in the 230 three-dimensional space groups, which appeared in Volume I of International Tables for X-ray Crystallography, are now given in Appendix 1.4.3 to Chapter 1.4 of this volume. Volume B is a vital addition to the library of scientists engaged in crystal structure determination, crystallographic computing, crystal physics and other fields of crystallographic research. Graduate students specializing in crystallography will find much material suitable for self-study and a rich source of references to the relevant literature.

Download or read book Dynamics and Kinetics in Structural Biology written by Keith Moffat and published by John Wiley & Sons. This book was released on 2024-01-03 with total page 292 pages. Available in PDF, EPUB and Kindle. Book excerpt: Understand the latest experimental tools in structural biology with this pioneering work Structural biology seeks to understand the chemical mechanisms and functions of biological molecules, such as proteins, based on their atomic structures. Until recently, these structures have been studied only statically, using procedures which deliberately freeze atomic motion. However, freezing eliminates the rapid structural motions so essential to biological activity and function; the molecules are inactive. But with the recent development of X-ray free electron laser (XFEL) sources, efforts to conduct dynamic experiments have expanded using the principles of dynamics and kinetics to capture active biological molecules as they function. Dynamics and Kinetics in Structural Biology promotes the development of these experiments and their successful application. It grounds readers in the foundational principles of dynamics and kinetics; proceeds through extended discussions of experimental procedures, data analysis techniques; and explores experimental frontiers in structural dynamics. The book will aid researchers to gather and interpret cutting-edge data on the dynamic structure of biological molecules, under conditions where they retain their biological functions. Dynamics and Kinetics in Structural Biology offers readers: Authorship by founding figures in the field In-depth presentation of time-resolved X-ray crystallography, solution scattering, and more A pioneering contribution to a rapidly developing field of study Dynamics and Kinetics in Structural Biology is essential reading for graduate students, scientists, researchers and industry professionals engaged in structural studies of biological systems. Industry professionals considering dynamic studies in the development of new product lines will also benefit.

Download or read book X Ray Multiple Wave Diffraction written by Shih-Lin Chang and published by Springer Science & Business Media. This book was released on 2013-04-17 with total page 443 pages. Available in PDF, EPUB and Kindle. Book excerpt: X-ray multiple-wave diffraction, sometimes called multiple diffraction or N-beam diffraction, results from the scattering of X-rays from periodic two or higher-dimensional structures, like 2-d and 3-d crystals and even quasi crystals. The interaction of the X-rays with the periodic arrangement of atoms usually provides structural information about the scatterer. Unlike the usual Bragg reflection, the so-called two-wave diffraction, the multiply diffracted intensities are sensitive to the phases of the structure factors in volved. This gives X-ray multiple-wave diffraction the chance to solve the X-ray phase problem. On the other hand, the condition for generating an X ray multiple-wave diffraction is much more strict than in two-wave cases. This makes X-ray multiple-wave diffraction a useful technique for precise measure ments of crystal lattice constants and the wavelength of radiation sources. Recent progress in the application of this particular diffraction technique to surfaces, thin films, and less ordered systems has demonstrated the diver sity and practicability of the technique for structural research in condensed matter physics, materials sciences, crystallography, and X-ray optics. The first book on this subject, Multiple Diffraction of X-Rays in Crystals, was published in 1984, and intended to give a contemporary review on the fundamental and application aspects of this diffraction.

Download or read book Structural Electron Crystallography written by D.L. Dorset and published by Springer Science & Business Media. This book was released on 2013-06-29 with total page 455 pages. Available in PDF, EPUB and Kindle. Book excerpt: This authoritative text on electron diffraction and crystal structure analysis is the first to describe direct phasing techniques in electron crystallography. Written for electron diffractionists and electron microscopists, this fully illustrated volume presents methods for specimen preparation, data collection and structure analysis. Chapters feature numerous detailed examples of actual structure analyses and contain over 350 illustrations.

Download or read book Maximum Entropy and Bayesian Methods written by John Skilling and published by Springer Science & Business Media. This book was released on 2013-06-29 with total page 521 pages. Available in PDF, EPUB and Kindle. Book excerpt: Cambridge, England, 1988

Download or read book Electron Density and Bonding in Crystals written by V.G Tsirelson and published by CRC Press. This book was released on 2020-11-26 with total page 534 pages. Available in PDF, EPUB and Kindle. Book excerpt: Electron Density and Bonding in Crystals: Principles, Theory and X-Ray Diffraction Experiments in Solid State Physics and Chemistry provides a comprehensive, unified account of the use of diffraction techniques to determine the distribution of electrons in crystals. The book discusses theoretical and practical techniques, the application of electron density studies to chemical bonding, and the determination of the physical properties of condensed matter. The book features the authors' own key contributions to the subject as well a thorough, critical summary of the extensive literature on electron density and bonding. Logically organized, coverage ranges from the theoretical and experimental basis of electron density determination to its impact on investigations of the nature of the chemical bond and its uses in determining electromagnetic and optical properties of crystals. The main text is supplemented by appendices that provide clear, concise guidance on aspects such as systems of units, quantum theory of atomic vibrations, atomic orbitals, and creation and annihilation operators. The result is a valuable compendium of modern knowledge on electron density distributions, making this reference a standard for crystallographers, condensed matter physicists, theoretical chemists, and materials scientists.

Download or read book Multiple Diffraction of X Rays in Crystals written by Shih-Lin In-Hang and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 312 pages. Available in PDF, EPUB and Kindle. Book excerpt: The three-dimensional arrangement of atoms and molecules in crystals and the comparable magnitude of x-ray wavelengths and interatomic distances make it possible for crystals to have more than one set of atomic planes that satisfy Bragg's law and simultaneously diffract an incident x-ray beam - this is the so-called multiple diffraction. This type of diffraction should, in prin ciple, reflect three-dimensional information about the structure of the dif fracting material. Recent progress in understanding this diffraction phenome non and in utilizing this diffraction technique in solid-state and materials sciences reveals the diversity as well as the importance of multiple diffraction of x-rays in application. Unfortunately, there has been no single book written that gives a sys tematic review of this type of diffraction, encompasses its diverse applica tions, and foresees future trends gf development. It is for this purpose that this book is designed. It is hoped that its appearance may possibly turn more attention of condensed-matter physicists, chemists and material scientists toward this particular phenomenon, and that new methods of non-destructive analysis of matter using this diffraction technique may be developed in the future.

Download or read book Fundamentals of Crystals written by Boris K. Vainshtein and published by Springer Science & Business Media. This book was released on 1994 with total page 520 pages. Available in PDF, EPUB and Kindle. Book excerpt: From the reviews: "[...] an excellent reference book. I have no doubt it will become a much-thumbed resource for students and researchers in mineralogy and crystallography." Geological Magazine