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Computing Methods in Crystallography by J. S. Rollett Pdf
Computing 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.
International Tables for Crystallography, Volume B by Uri Shmueli Pdf
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.
Structure Determination by X-ray Crystallography by Mark F.C. Ladd,Rex A. Palmer Pdf
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.
Author : M. F. C. Ladd,R. A. Palmer Publisher : Springer Science & Business Media Page : 432 pages File Size : 45,7 Mb Release : 2012-12-06 Category : Science ISBN : 9781461329794
Theory and Practice of Direct Methods in Crystallography by M. F. C. Ladd,R. A. Palmer Pdf
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.
Structure Determination by X-ray Crystallography by Mark Ladd,Rex Palmer Pdf
The advances in and applications of x-ray and neutron crystallography form the essence of this new edition of this classic textbook, while maintaining the overall plan of the book that has been well received in the academic community since the first edition in 1977. X-ray crystallography is a universal tool for studying molecular structure, and the complementary nature of neutron diffraction crystallography permits the location of atomic species in crystals which are not easily revealed by X-ray techniques alone, such as hydrogen atoms or other light atoms in the presence of heavier atoms. Thus, a chapter discussing the practice of neutron diffraction techniques, with examples, broadens the scope of the text in a highly desirable way. As with previous editions, the book contains problems to illustrate the work of each chapter, and detailed solutions are provided. Mathematical procedures related to the material of the main body of the book are not discussed in detail, but are quoted where needed with references to standard mathematical texts. To address the computational aspect of crystallography, the suite of computer programs from the fourth edition has been revised and expanded. The programs enable the reader to participate fully in many of the aspects of x-ray crystallography discussed in the book. In particular, the program system XRAY* is interactive, and enables the reader to follow through, at the monitor screen, the computational techniques involved in single-crystal structure determination, albeit in two dimensions, with the data sets provided. Exercises for students can be found in the book, and solutions are available to instructors.
Direct Methods, Macromolecular Crystallography And Crystallographic Statistics - Proceedings Of Winter School by H Schenk,A J C Wilson,S Parthasarathy Pdf
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Encyclopedia of Computer Science and Technology by Jack Belzer,Albert G. Holzman,Allen Kent Pdf
"This comprehensive reference work provides immediate, fingertip access to state-of-the-art technology in nearly 700 self-contained articles written by over 900 international authorities. Each article in the Encyclopedia features current developments and trends in computers, software, vendors, and applications...extensive bibliographies of leading figures in the field, such as Samuel Alexander, John von Neumann, and Norbert Wiener...and in-depth analysis of future directions."
