foundations of crystallography with computer applications

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Foundations Of Crystallography With Computer Applications

Author : Maureen M. Julian
ISBN : 9781420060768
Genre : Science
File Size : 56. 74 MB
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X-ray crystallography provides a unique opportunity to study the arrangement of atoms in a molecule. This book's modern computer-graphics centered approach facilitates the extrapolation of these valuable observations. A unified treatment of crystal systems, the book explains how atoms are arranged in crystals using the metric matrix. Featuring t

Foundations Of Crystallography With Computer Applications Second Edition By Maureen Julian Crc Press 2015 Pp 680 Price Usd 84 96 Book And E Book Usd 69 97 E Book Isbn 978 1 4665 5291 3

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ISBN : OCLC:1051417879
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Computer Algebra And Materials Physics

Author : Akihito Kikuchi
ISBN : 9783319942261
Genre : Technology & Engineering
File Size : 55. 18 MB
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This book is intended as an introductory lecture in material physics, in which the modern computational group theory and the electronic structure calculation are in collaboration. The first part explains how to use computer algebra for applications in solid-state simulation, based on the GAP computer algebra package. Computer algebra enables us to easily obtain various group theoretical properties, such as the representations, character tables, and subgroups. Furthermore it offers a new perspective on material design, which could be executed in a mathematically rigorous and systematic way. The second part then analyzes the relation between the structural symmetry and the electronic structure in C60 (as an example of a system without periodicity). The principal object of the study was to illustrate the hierarchical change in the quantum-physical properties of the molecule, which correlates to the reduction in the symmetry (as it descends down in the ladder of subgroups). The book also presents the computation of the vibrational modes of the C60 by means of the computer algebra. In order to serve the common interests of researchers, the details of the computations (the required initial data and the small programs developed for the purpose) are explained in as much detail as possible.

Computational Needs And Resources In Crystallography

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ISBN : NAP:12894
Genre : Crystallography
File Size : 63. 54 MB
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Symmetry Relationships Between Crystal Structures

Author : Ulrich Müller
ISBN : 9780191648809
Genre : Science
File Size : 44. 12 MB
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In crystal chemistry and crystal physics, the relations between the symmetry groups (space groups) of crystalline solids are of special importance. Part 1 of this book presents the necessary mathematical foundations and tools: the fundamentals of crystallography with special emphasis on symmetry, the theory of the crystallographic groups, and the formalisms of the needed crystallographic computations. Part 2 gives an insight into applications to problems in crystal chemistry. With the aid of numerous examples, it is shown how crystallographic group theory can be used to make evident relationships between crystal structures, to set up a systematic order in the huge amount of known crystal structures, to predict crystal structures, to analyse phase transitions and topotactic reactions in the solid state, to understand the formation of domains and twins in crystals, and to avoid errors in crystal structure determinations. A broad range of end-of-chapter exercises offers the possibility to apply the learned material. Worked-out solutions to the exercises can be found at the end of the book.

Computer Applications In Pharmaceutical Research And Development

Author : Sean Ekins
ISBN : 9780470037225
Genre : Medical
File Size : 68. 82 MB
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A unique, holistic approach covering all functions and phases of pharmaceutical research and development While there are a number of texts dedicated to individual aspects of pharmaceutical research and development, this unique contributed work takes a holistic and integrative approach to the use of computers in all phases of drug discovery, development, and marketing. It explains how applications are used at various stages, including bioinformatics, data mining, predicting human response to drugs, and high-throughput screening. By providing a comprehensive view, the book offers readers a unique framework and systems perspective from which they can devise strategies to thoroughly exploit the use of computers in their organizations during all phases of the discovery and development process. Chapters are organized into the following sections: * Computers in pharmaceutical research and development: a general overview * Understanding diseases: mining complex systems for knowledge * Scientific information handling and enhancing productivity * Computers in drug discovery * Computers in preclinical development * Computers in development decision making, economics, and market analysis * Computers in clinical development * Future applications and future development Each chapter is written by one or more leading experts in the field and carefully edited to ensure a consistent structure and approach throughout the book. Figures are used extensively to illustrate complex concepts and multifaceted processes. References are provided in each chapter to enable readers to continue investigating a particular topic in depth. Finally, tables of software resources are provided in many of the chapters. This is essential reading for IT professionals and scientists in the pharmaceutical industry as well as researchers involved in informatics and ADMET, drug discovery, and technology development. The book's cross-functional, all-phases approach provides a unique opportunity for a holistic analysis and assessment of computer applications in pharmaceutics.

Computer Applications In Chemical Research And Education

Author : Josef Brandt
ISBN : UOM:39015018519986
Genre : Science
File Size : 44. 14 MB
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Computer Algebra Handbook

Author : Johannes Grabmeier
ISBN : 3540654666
Genre : Computers
File Size : 64. 59 MB
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This Handbook gives a comprehensive snapshot of a field at the intersection of mathematics and computer science with applications in physics, engineering and education. Reviews 67 software systems and offers 100 pages on applications in physics, mathematics, computer science, engineering chemistry and education.

Proceedings Of The Kentucky Workshop On Computer Applications Toenvironmental Design

Author : Michael D. Kennedy
ISBN : UOM:39015006813169
Genre : Electronic data processing
File Size : 60. 8 MB
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Crystallography Across The Sciences

Author : Henk Schenk
ISBN : STANFORD:36105025189825
Genre : Crystallography
File Size : 22. 98 MB
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