Extending Crystal Structure Prediction Methods Towards Flexible Molecules
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| Author | : Artem R. Oganov |
| Publisher | : John Wiley & Sons |
| Total Pages | : 378 |
| Release | : 2011-08-04 |
| Genre | : Science |
| ISBN | : 352764377X |
Gathering leading specialists in the field of structure prediction, this book provides a unique view of this complex and rapidly developing field, reflecting the numerous viewpoints of the different authors. A summary of the major achievements over the last few years and of the challenges still remaining makes this monograph very timely.
| Author | : Edward R. T. Tiekink |
| Publisher | : John Wiley & Sons |
| Total Pages | : 336 |
| Release | : 2010-01-15 |
| Genre | : Science |
| ISBN | : 0470681802 |
Organic Crystal Engineering provides reviews of topics in organic crystal engineering that will be of interest to all researchers in molecular solid-state chemistry. Specialist reviews written by internationally recognized researchers, drawn from both academia and industry, cover topics including crystal structure prediction features, polymorphism, reactions in the solid-state, designing new arrays and delineating prominent intermolecular forces for important organic molecules.
| Author | : Jan H. Noordik |
| Publisher | : IOS Press |
| Total Pages | : 236 |
| Release | : 2004 |
| Genre | : Science |
| ISBN | : 9781586034504 |
The developments in information technology in the last decades of the 20th century have fundamentally changed the way in which scientific information is being communicated and used. A scientific discipline where the impact of these changes has been particularly significant is (bio)chemistry. Up to less than 25 years ago, molecular modeling was a hardly-existent computational chemistry niche, only practiced at those few institutes that could afford the very expensive specialised hardware. Also rapid access to not only the primary literature but, possibly even more importantly, to the factual primary data about millions of chemical compounds, to reactions, structures, and spectra, and to the genomic data of various organisms including humans, can only be provided by digital storage and retrieval techniques. This book seeks to document some key developments in computerized chemical information in the last two decades of the past century. To put the developments into a historic perspective, the three opening chapters present review articles on the founding, the history, and the operation of three different representative European computer chemistry institutes.These introductory chapters are personal accounts of history and development and clearly show the different approaches and aims in setting up these (academic) research and/or service facilities for computer-aided chemistry and cheminformatics. The following chapters form a bridge to recent cheminformatics research by covering selected topics in the fields of organic synthesis, drug design, crystallography, modeling and chemistry teaching.
| Author | : Uri Shmueli |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 704 |
| Release | : 2008-08-27 |
| Genre | : Science |
| ISBN | : 9781402082054 |
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.
| Author | : |
| Publisher | : John Wiley & Sons |
| Total Pages | : 331 |
| Release | : 2010-04-26 |
| Genre | : Technology & Engineering |
| ISBN | : 3527316957 |
Inspired by the leading authority in the field, the Centre for Process Systems Engineering at Imperial College London, this book includes theoretical developments, algorithms, methodologies and tools in process systems engineering and applications from the chemical, energy, molecular, biomedical and other areas. It spans a whole range of length scales seen in manufacturing industries, from molecular and nanoscale phenomena to enterprise-wide optimization and control. As such, this will appeal to a broad readership, since the topic applies not only to all technical processes but also due to the interdisciplinary expertise required to solve the challenge. The ultimate reference for years to come.
| Author | : De-Shuang Huang |
| Publisher | : Springer |
| Total Pages | : 1156 |
| Release | : 2009-09-19 |
| Genre | : Computers |
| ISBN | : 3642040705 |
The International Conference on Intelligent Computing (ICIC) was formed to provide an annual forum dedicated to the emerging and challenging topics in artificial intelligence, machine learning, bioinformatics, and computational biology, etc. It aims to bring - gether researchers and practitioners from both academia and industry to share ideas, problems, and solutions related to the multifaceted aspects of intelligent computing. ICIC 2009, held in Ulsan, Korea, September 16–19, 2009, constituted the 5th - ternational Conference on Intelligent Computing. It built upon the success of ICIC 2008, ICIC 2007, ICIC 2006, and ICIC 2005 held in Shanghai, Qingdao, Kunming, and Hefei, China, 2008, 2007, 2006, and 2005, respectively. This year, the conference concentrated mainly on the theories and methodologies as well as the emerging applications of intelligent computing. Its aim was to unify the p- ture of contemporary intelligent computing techniques as an integral concept that hi- lights the trends in advanced computational intelligence and bridges theoretical research with applications. Therefore, the theme for this conference was “Emerging Intelligent Computing Technology and Applications.” Papers focusing on this theme were solicited, addressing theories, methodologies, and applications in science and technology.
| Author | : Yuriy A. Abramov |
| Publisher | : John Wiley & Sons |
| Total Pages | : 450 |
| Release | : 2016-04-18 |
| Genre | : Science |
| ISBN | : 1118700740 |
This book is the first to combine computational material science and modeling of molecular solid states for pharmaceutical industry applications. • Provides descriptive and applied state-of-the-art computational approaches and workflows to guide pharmaceutical solid state chemistry experiments and to support/troubleshoot API solid state selection • Includes real industrial case examples related to application of modeling methods in problem solving • Useful as a supplementary reference/text for undergraduate, graduate and postgraduate students in computational chemistry, pharmaceutical and biotech sciences, and materials science
| Author | : Mark Ladd |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 784 |
| Release | : 2014-07-08 |
| Genre | : Science |
| ISBN | : 146143954X |
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.
| Author | : Sule Atahan-Evrenk |
| Publisher | : Springer |
| Total Pages | : 299 |
| Release | : 2014-05-06 |
| Genre | : Science |
| ISBN | : 331905774X |
The series Topics in Current Chemistry presents critical reviews of the present and future trends in modern chemical research. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience. Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field. Review articles for the individual volumes are invited by the volume editors. Readership: research chemists at universities or in industry, graduate students.
| Author | : Judith A K Howard |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 363 |
| Release | : 2012-12-06 |
| Genre | : Science |
| ISBN | : 9401146535 |
Recent years have seen a dramatic increase in the use of crystal structure information and computational techniques in the design and development of a very wide range of novel materials. These activities now encompass a broad chemical spectrum, reflected in the contributions published here, which cover: modern crystallographic techniques, databases and knowledge bases of experimental results, computational techniques and their interplay with experimental information, hydrogen bonding and other intermolecular interactions, supramolecular assembly and crystal structure prediction, and practical examples of materials design. Each author is a recognised expert and the volume contains state-of-the-art results set in the context of essential background material and augmented by extensive bibliographies. The volume provides a coherent introduction to a rapidly developing field and will be of value to both specialists and non-specialists at the doctoral and post-doctoral levels.
