Computing Methods In Crystallography

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Computing Methods In Crystallography

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Author : J. S. Rollett
language : en
Publisher: Elsevier
Release Date : 2013-10-22

Computing Methods In Crystallography written by J. S. Rollett and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-10-22 with Science categories.

Computing Methods in Crystallography is a collection of lectures given at a two-week Summer School held in Oxford, UK in August 1962. About forty-five crystallographers focused on advances in the use of computing methods in crystallography. The discussions are organized around four themes: algebra, statistics, phase determination, and programming. This book is comprised of 20 chapters and begins with an introduction to the algebra required for the fundamental operations of transformation of coordinates, interpolation, and approximation of trigonometric and exponential functions, as well as solution of linear equations and derivation of latent roots and vectors. Methods for calculation of structure factors, least-squares adjustment, Fourier series evaluation, and a number of other operations are described. The statistical properties of reciprocal space are also considered, along with probability methods for centrosymmetric crystals. The final chapter looks at some crystallographic programs in FORTRAN. This monograph will be a valuable resource for crystallographers as well as physics students and researchers interested in the application of computing methods to crystallography.

Computing Methods In Crystallography

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Author : J. S. Rollett
language : en
Publisher: Elsevier
Release Date : 2016-06-06

Computing Methods In Crystallography written by J. S. Rollett and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-06-06 with Science categories.

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

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Author : Uri Shmueli
language : en
Publisher: Springer Science & Business Media
Release Date : 2008-08-27

International Tables For Crystallography Volume B written by Uri Shmueli and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2008-08-27 with Science categories.

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.

Theory And Practice Of Direct Methods In Crystallography

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Author : M. F. C. Ladd
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06

Theory And Practice Of Direct Methods In Crystallography written by M. F. C. Ladd and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.

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.

Current Methods And Optimization Algorithms For The Refinement Of X Ray Crystal Structures

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Author : J Uria
language : en
Publisher: CRC Press
Release Date : 1999-08-19

Current Methods And Optimization Algorithms For The Refinement Of X Ray Crystal Structures written by J Uria and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 1999-08-19 with Science categories.

Structure Determination By X Ray Crystallography

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Author : Mark F.C. Ladd
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06

Structure Determination By X Ray Crystallography written by Mark F.C. Ladd and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.

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.

Methods And Applications In Crystallographic Computing

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Author : Sydney R. Hall
language : en
Publisher: Oxford University Press, USA
Release Date : 1984

Methods And Applications In Crystallographic Computing written by Sydney R. Hall and has been published by Oxford University Press, USA this book supported file pdf, txt, epub, kindle and other format this book has been release on 1984 with Computers categories.

Thirty-five international authorities offer comprehensive review of current computing techniques in crystal-structure analysis. The volume contains sections on data measurement and processing, solution techniques, refinement techniques, accurate electron density analysis, computer software and hardware data-base techniques, and computer graphics. There are also contributions on powder methods and electron diffraction and microscopy.

Computing In Crystallography

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Author :
language : en
Publisher:
Release Date : 1978

Computing In Crystallography written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1978 with Science categories.

Computational Methods And Experiments In Materials Characterization Iii

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Author : C. A. Brebbia
language : en
Publisher: WIT Press
Release Date : 2007

Computational Methods And Experiments In Materials Characterization Iii written by C. A. Brebbia and has been published by WIT Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007 with Technology & Engineering categories.

Until recently, engineering materials could be characterized successfully using relatively simple testing procedures. As materials technology advances, interest is growing in materials possessing complex meso-, micro- and nano-structures, which to a large extent determine their physical properties and behaviour. The purposes of materials modelling are many: optimization, investigation of failure, simulation of production processes, to name but a few. Modelling and characterisation are closely intertwined, increasingly so as the complexity of the material increases. Characterisation, in essence, is the connection between the abstract material model and the real-world behaviour of the material in question. Characterisation of complex materials therefore may require a combination of experimental techniques and computation. This book publishes papers presented at the Third International Conference on Computational Methods and Experiments in Material Characterisation.Topics covered include: Composites; Ceramics; Alloys; Cements and Cement Based Materials; Biomaterials; Thin Films and Coatings; Advanced Materials; Imaging Analysis; Thermal Analysis; New Methods; Surface Chemistry, Nano Indentation; Continuum Methods; Particle Models; Damage Mechanics; Innovative Techniques; Stochastic Methods.

Crystallographic Computing Techniques

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Author : F. R. Ahmed
language : en
Publisher:
Release Date : 1976

Crystallographic Computing Techniques written by F. R. Ahmed and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1976 with Science categories.