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This volume gathers key researchers representing the full scientific scope of the crystal structure prediction.
Book Synopsis Methods and Applications of Crystal Structure Prediction by : Royal Society of Chemistry
Download or read book Methods and Applications of Crystal Structure Prediction written by Royal Society of Chemistry and published by Faraday Discussions. This book was released on 2018 with total page 668 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume gathers key researchers representing the full scientific scope of the crystal structure prediction.
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.
Book Synopsis Prediction and Calculation of Crystal Structures by : Sule Atahan-Evrenk
Download or read book Prediction and Calculation of Crystal Structures written by Sule Atahan-Evrenk and published by Springer. This book was released on 2014-05-06 with total page 299 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
This concise book is for chemists, material scientists, and physicists who deal with description of crystalline matter and the determination of its structure, and would like to gain more understanding of the principles involved. The main purpose of the book is to introduce the reader to principles of crystallographic symmetry, to discuss some traditional, as well as modern, experimental techniques, to formulate the phase problem of crystallography, and present in some detail themethods for its indirect and direct solution which are indispensable for further work. The book also contains discussions of structure-factor statistics, of value for resolving space-group ambiguities, and atomic displacement parameters which form an inseparable part of the structure. A discussion ofthe refinement of structural parameters, conventional, constrained and restrained, concludes the book. Derivations are, as far as possible, self contained and wherever mathematical detail might disrupt the line of reasoning the reader is referred to one of four appendices present in the book. The book is of course valuable for students of crystallography at a graduate and upper undergraduate level. No previous course on crystallography is a prerequisite for graduates in the above fields.
Book Synopsis Theories and Techniques of Crystal Structure Determination by : Uri Shmueli
Download or read book Theories and Techniques of Crystal Structure Determination written by Uri Shmueli and published by International Union of Crystal. This book was released on 2007-06-07 with total page 282 pages. Available in PDF, EPUB and Kindle. Book excerpt: This concise book is for chemists, material scientists, and physicists who deal with description of crystalline matter and the determination of its structure, and would like to gain more understanding of the principles involved. The main purpose of the book is to introduce the reader to principles of crystallographic symmetry, to discuss some traditional, as well as modern, experimental techniques, to formulate the phase problem of crystallography, and present in some detail themethods for its indirect and direct solution which are indispensable for further work. The book also contains discussions of structure-factor statistics, of value for resolving space-group ambiguities, and atomic displacement parameters which form an inseparable part of the structure. A discussion ofthe refinement of structural parameters, conventional, constrained and restrained, concludes the book. Derivations are, as far as possible, self contained and wherever mathematical detail might disrupt the line of reasoning the reader is referred to one of four appendices present in the book. The book is of course valuable for students of crystallography at a graduate and upper undergraduate level. No previous course on crystallography is a prerequisite for graduates in the above fields.
The prediction of crystal structures from first principles has been one of the grand challenges for computational methods in chemistry and materials science. The goal of being able to reliably predict crystal structures at an atomistic level of detail, given only the chemical composition as input, presents several challenges. A solution to the crystal structure prediction challenge requires advances in several areas of computational chemistry. This volume gathers key researchers representing the full scientific scope of the topic, including the developers of methods and software, those developing the application of the methods and interested experimentalists who may benefit from advances in predictive computational methods. This volume will appeal to researchers from computational chemistry, informatics, physics and materials science. Applications of crystal structure prediction methods also cover several fields, including crystallography, crystal engineering, mineralogy and pharmaceutical materials. The topics covered in this volume include: Structure searching methods ; Crystal structure evaluation: calculating relative stabilities and other criteria ; Applications of crystal structure prediction: organic molecular structures ; Applications of crystal structure prediction: inorganic and network structures.
Book Synopsis Methods and Applications of Crystal Structure Prediction by :
Download or read book Methods and Applications of Crystal Structure Prediction written by and published by . This book was released on 2018 with total page 666 pages. Available in PDF, EPUB and Kindle. Book excerpt: The prediction of crystal structures from first principles has been one of the grand challenges for computational methods in chemistry and materials science. The goal of being able to reliably predict crystal structures at an atomistic level of detail, given only the chemical composition as input, presents several challenges. A solution to the crystal structure prediction challenge requires advances in several areas of computational chemistry. This volume gathers key researchers representing the full scientific scope of the topic, including the developers of methods and software, those developing the application of the methods and interested experimentalists who may benefit from advances in predictive computational methods. This volume will appeal to researchers from computational chemistry, informatics, physics and materials science. Applications of crystal structure prediction methods also cover several fields, including crystallography, crystal engineering, mineralogy and pharmaceutical materials. The topics covered in this volume include: Structure searching methods ; Crystal structure evaluation: calculating relative stabilities and other criteria ; Applications of crystal structure prediction: organic molecular structures ; Applications of crystal structure prediction: inorganic and network structures.
The term “first-principles calculations” is a synonym for the numerical determination of the electronic structure of atoms, molecules, clusters, or materials from ‘first principles’, i.e., without any approximations to the underlying quantum-mechanical equations. Although numerous approximate approaches have been developed for small molecular systems since the late 1920s, it was not until the advent of the density functional theory (DFT) in the 1960s that accurate “first-principles” calculations could be conducted for crystalline materials. The rapid development of this method over the past two decades allowed it to evolve from an explanatory to a truly predictive tool. Yet, challenges remain: complex chemical compositions, variable external conditions (such as pressure), defects, or properties that rely on collective excitations—all represent computational and/or methodological bottlenecks. This Special Issue comprises a collection of papers that use DFT to tackle some of these challenges and thus highlight what can (and cannot yet) be achieved using first-principles calculations of crystals.
Book Synopsis First-Principles Prediction of Structures and Properties in Crystals by : Dominik Kurzydlowsk
Download or read book First-Principles Prediction of Structures and Properties in Crystals written by Dominik Kurzydlowsk and published by MDPI. This book was released on 2019-10-25 with total page 128 pages. Available in PDF, EPUB and Kindle. Book excerpt: The term “first-principles calculations” is a synonym for the numerical determination of the electronic structure of atoms, molecules, clusters, or materials from ‘first principles’, i.e., without any approximations to the underlying quantum-mechanical equations. Although numerous approximate approaches have been developed for small molecular systems since the late 1920s, it was not until the advent of the density functional theory (DFT) in the 1960s that accurate “first-principles” calculations could be conducted for crystalline materials. The rapid development of this method over the past two decades allowed it to evolve from an explanatory to a truly predictive tool. Yet, challenges remain: complex chemical compositions, variable external conditions (such as pressure), defects, or properties that rely on collective excitations—all represent computational and/or methodological bottlenecks. This Special Issue comprises a collection of papers that use DFT to tackle some of these challenges and thus highlight what can (and cannot yet) be achieved using first-principles calculations of crystals.
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.
Book Synopsis Modern Methods of Crystal Structure Prediction by : Artem R. Oganov
Download or read book Modern Methods of Crystal Structure Prediction written by Artem R. Oganov and published by John Wiley & Sons. This book was released on 2011-08-04 with total page 378 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
An excellent overview of the manifold aspects of modern crystal engineering. From design and preparation to spectroscopy and applications, this handbook both covers and evaluates all aspects of crystal engineering. Clearly structured, it provides an overview of the current status as seen from its various angles as well as a comparison of different techniques and applications. An essential source of high quality information for everyone working in this booming and interdisciplinary field: spectroscopists, physical and inorganic chemists as well as materials scientists working in nanotechnology and the pharmaceutical industry.
Book Synopsis Making Crystals by Design by : Dario Braga
Download or read book Making Crystals by Design written by Dario Braga and published by John Wiley & Sons. This book was released on 2007-02-27 with total page 362 pages. Available in PDF, EPUB and Kindle. Book excerpt: An excellent overview of the manifold aspects of modern crystal engineering. From design and preparation to spectroscopy and applications, this handbook both covers and evaluates all aspects of crystal engineering. Clearly structured, it provides an overview of the current status as seen from its various angles as well as a comparison of different techniques and applications. An essential source of high quality information for everyone working in this booming and interdisciplinary field: spectroscopists, physical and inorganic chemists as well as materials scientists working in nanotechnology and the pharmaceutical industry.
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.
Book Synopsis Crystal Structure Analysis by : Alexander J Blake
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.
Book Synopsis Extending Crystal Structure Prediction Methods Towards Flexible Molecules by : Hugh Patrick George Thompson
Download or read book Extending Crystal Structure Prediction Methods Towards Flexible Molecules written by Hugh Patrick George Thompson and published by . This book was released on 2015 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
This new textbook provides for the first time a comprehensive treatment of the basics of contemporary crystallography and crystal growth in a single volume. The reader will be familiarized with the concepts for the description of morphological and structural symmetry of crystals. The architecture of crystal structures of selected inorganic and molecular crystals is illustrated. The main crystallographic databases as data sources of crystal structures are described. Nucleation processes, their kinetics and main growth mechanism will be introduced in fundamentals of crystal growth. Some phase diagrams in the solid and liquid phases in correlation with the segregation of dopants are treated on a macro- and microscale. Fluid dynamic aspects with different types of convection in melts and solutions are discussed. Various growth techniques for semiconducting materials in connection with the use of external field (magnetic fields and microgravity) are described. Crystal characterization as the overall assessment of the grown crystal is treated in detail with respect to - crystal defects - crystal quality - field of application Introduction to Crystal Growth and Characterization is an ideal textbook written in a form readily accessible to undergraduate and graduate students of crystallography, physics, chemistry, materials science and engineering. It is also a valuable resource for all scientists concerned with crystal growth and materials engineering.
Book Synopsis Introduction to Crystal Growth and Characterization by : Klaus-Werner Benz
Download or read book Introduction to Crystal Growth and Characterization written by Klaus-Werner Benz and published by John Wiley & Sons. This book was released on 2014-07-28 with total page 559 pages. Available in PDF, EPUB and Kindle. Book excerpt: This new textbook provides for the first time a comprehensive treatment of the basics of contemporary crystallography and crystal growth in a single volume. The reader will be familiarized with the concepts for the description of morphological and structural symmetry of crystals. The architecture of crystal structures of selected inorganic and molecular crystals is illustrated. The main crystallographic databases as data sources of crystal structures are described. Nucleation processes, their kinetics and main growth mechanism will be introduced in fundamentals of crystal growth. Some phase diagrams in the solid and liquid phases in correlation with the segregation of dopants are treated on a macro- and microscale. Fluid dynamic aspects with different types of convection in melts and solutions are discussed. Various growth techniques for semiconducting materials in connection with the use of external field (magnetic fields and microgravity) are described. Crystal characterization as the overall assessment of the grown crystal is treated in detail with respect to - crystal defects - crystal quality - field of application Introduction to Crystal Growth and Characterization is an ideal textbook written in a form readily accessible to undergraduate and graduate students of crystallography, physics, chemistry, materials science and engineering. It is also a valuable resource for all scientists concerned with crystal growth and materials engineering.
