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Methods And Applications Of Crystal Structure Prediction
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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.
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.
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.
Book Synopsis Computational Materials Discovery by : Artem Oganov
Download or read book Computational Materials Discovery written by Artem Oganov and published by Royal Society of Chemistry. This book was released on 2018-10-30 with total page 470 pages. Available in PDF, EPUB and Kindle. Book excerpt: A unique and timely book providing an overview of both the methodologies and applications of computational materials design.
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.
Book Synopsis Materials Informatics by : Olexandr Isayev
Download or read book Materials Informatics written by Olexandr Isayev and published by John Wiley & Sons. This book was released on 2019-12-04 with total page 304 pages. Available in PDF, EPUB and Kindle. Book excerpt: Provides everything readers need to know for applying the power of informatics to materials science There is a tremendous interest in materials informatics and application of data mining to materials science. This book is a one-stop guide to the latest advances in these emerging fields. Bridging the gap between materials science and informatics, it introduces readers to up-to-date data mining and machine learning methods. It also provides an overview of state-of-the-art software and tools. Case studies illustrate the power of materials informatics in guiding the experimental discovery of new materials. Materials Informatics: Methods, Tools and Applications is presented in two parts?Methodological Aspects of Materials Informatics and Practical Aspects and Applications. The first part focuses on developments in software, databases, and high-throughput computational activities. Chapter topics include open quantum materials databases; the ICSD database; open crystallography databases; and more. The second addresses the latest developments in data mining and machine learning for materials science. Its chapters cover genetic algorithms and crystal structure prediction; MQSPR modeling in materials informatics; prediction of materials properties; amongst others. -Bridges the gap between materials science and informatics -Covers all the known methodologies and applications of materials informatics -Presents case studies that illustrate the power of materials informatics in guiding the experimental quest for new materials -Examines the state-of-the-art software and tools being used today Materials Informatics: Methods, Tools and Applications is a must-have resource for materials scientists, chemists, and engineers interested in the methods of materials informatics.
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:
Book Synopsis Molecular Modeling Applications in Crystallization by : Allan S. Myerson
Download or read book Molecular Modeling Applications in Crystallization written by Allan S. Myerson and published by Cambridge University Press. This book was released on 1999-06-28 with total page 370 pages. Available in PDF, EPUB and Kindle. Book excerpt: The first book to introduce molecular modeling and its applications in crystallization - written by leading experts in the field.
Book Synopsis Development and Applications of Composite and Low-Cost Approaches in Molecular Crystal Structure Prediction by : Luc LeBlanc
Download or read book Development and Applications of Composite and Low-Cost Approaches in Molecular Crystal Structure Prediction written by Luc LeBlanc and published by . This book was released on 2019 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Despite significant progress made in the last twenty years, the crystal structure prediction (CSP) of organic molecular solids remains challenging, as the demand to predict more complex crystal structures increases. On the one hand, relative energies between candidate crystal structures generated during a CSP protocol must be calculated accurately; on the other, the complexity of the crystal-energy landscape imposes stringent limitations on the method's computational cost. While plane-wave density-functional theory (DFT) methods have become the workhorse for the final stages of CSP protocols, due to their balance between high accuracy and efficiency, they remain prohibitively expensive during the early and intermediate stages. The primary aim of this thesis is the development of composite approaches for CSP, which comprise a geometry optimization using a low-cost method followed by a single- point energy calculation using plane-wave DFT with the exchange-hole dipole moment (XDM) dispersion model. The composite approaches were first tested on small molecular solids; assessment based on their abilities to produce absolute lattice energies was found to be misleading, and relative lattice energies provided a much better indicator of performance in a CSP context. To allow use of the XDM dispersion model with low-level methods, it was implemented in the SIESTA code, which uses numerical finite-support local orbitals to reduce the computational cost of the calculation. Composite approaches making use of the same DFT-D method both for low- and high-level DFT frameworks yielded the best ac- curacy, while remaining significantly cheaper than performing full geometry optimizations with plane-wave DFT. The composite approaches were then successfully employed for CSP of organic molecules with applications ranging from chiral organic semiconductors to pharmaceutical solids. Secondary objectives of this thesis sought to offer insight as to whether certain classes of solid-state materials are not appropriate benchmarks for method validation, and whether DFT-D methods are always suitable to describe all molecular crystals of interest. In particular, using compounds that form polytypes, e.g., crystalline aspirin, to validate com- putational methods was found to be inadvisable due to their high geometric and energetic similarity. Also, delocalization error, an often-overlooked limitation of most DFT methods, affected the correct identification of the protonation site in multicomponent acid-base crystals. This error greatly affects the reliability of these methods for validation of experi- mental (or the prediction of new) crystal structures. Overall, the work presented in this dissertation provides appropriate methodological and benchmarking tools to accelerate the intermediate stages of CSP protocols, while retaining high levels of accuracy and reliability in the crystal-energy landscapes generated, ultimately enabling the study of increasingly complex molecular crystals.
Book Synopsis Atomic Structure Prediction of Nanostructures, Clusters and Surfaces by : Cristian V. Ciobanu
Download or read book Atomic Structure Prediction of Nanostructures, Clusters and Surfaces written by Cristian V. Ciobanu and published by John Wiley & Sons. This book was released on 2013-02-14 with total page 212 pages. Available in PDF, EPUB and Kindle. Book excerpt: This work fills the gap for a comprehensive reference conveying the developments in global optimization of atomic structures using genetic algorithms. Over the last few decades, such algorithms based on mimicking the processes of natural evolution have made their way from computer science disciplines to solid states physics and chemistry, where they have demonstrated their versatility and predictive power for many materials. Following an introduction and historical perspective, the text moves on to provide an in-depth description of the algorithm before describing its applications to crystal structure prediction, atomic clusters, surface and interface reconstructions, and quasi one-dimensional nanostructures. The final chapters provide a brief account of other methods for atomic structure optimization and perspectives on the future of the field.
Book Synopsis Protein Crystallography by : Alexander Wlodawer
Download or read book Protein Crystallography written by Alexander Wlodawer and published by Humana Press. This book was released on 2017-06-02 with total page 672 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume provides methods for modern macromolecular crystallography, including all steps leading to crystal structure determination and analysis. Written in the highly successful Methods in Molecular Biology series format, chapters include introductions to their respective topics, lists of the necessary materials and reagents, step-by-step, readily reproducible laboratory protocols, and tips on troubleshooting and avoiding known pitfalls. Authoritative and practical, Protein Crystallography aims to ensure successful results in the further study of this vital field.
Book Synopsis Polymorphism in the Pharmaceutical Industry by : Rolf Hilfiker
Download or read book Polymorphism in the Pharmaceutical Industry written by Rolf Hilfiker and published by John Wiley & Sons. This book was released on 2019-01-04 with total page 618 pages. Available in PDF, EPUB and Kindle. Book excerpt: "Polymorphism in the Pharmaceutical Industry - Solid Form and Drug Development" highlights the relevance of polymorphism in modern pharmaceutical chemistry, with a focus on quality by design (QbD) concepts. It covers all important issues by way of case studies, ranging from properties and crystallization, via thermodynamics, analytics and theoretical modelling right up to patent issues. As such, the book underscores the importance of solid-state chemistry within chemical and pharmaceutical development. It emphasizes why solid-state issues are important, the approaches needed to avoid problems and the opportunities offered by solid-state properties. The authors include true polymorphs as well as solvates and hydrates, while providing information on physicochemical properties, crystallization thermodynamics, quantum-mechanical modelling, and up-scaling. Important analytical tools to characterize solid-state forms and to quantify mixtures are summarized, and case studies on solid-state development processes in industry are also provided. Written by acknowledged experts in the field, this is a high-quality reference for researchers, project managers and quality assurance managers in pharmaceutical, agrochemical and fine chemical companies as well as for academics and newcomers to organic solid-state chemistry.
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.
Book Synopsis Structure Determination by X-Ray Crystallography by : M. F. C. Ladd
Download or read book Structure Determination by X-Ray Crystallography written by M. F. C. Ladd and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 404 pages. Available in PDF, EPUB and Kindle. Book excerpt: Crystallography may be described as the science of the structure of materi als, using this word in its widest sense, and its ramifications are apparent over a broad front of current scientific endeavor. It is not surprising, therefore, to find that most universities offer some aspects of crystallography in their undergraduate courses in the physical sciences. It is the principal aim of this book to present an introduction to structure determination by X-ray crystal lography that is appropriate mainly to both final-year undergraduate studies in crystallography, chemistry, and chemical physics, and introductory post graduate work in this area of crystallography. We believe that the book will be of interest in other disciplines, such as physics, metallurgy, biochemistry, and geology, where crystallography has an important part to play. In the space of one book, it is not possible either to cover all aspects of crystallography or to treat all the subject matter completely rigorously. In particular, certain mathematical results are assumed in order that their applications may be discussed. At the end of each chapter, a short bibliog raphy is given, which may be used to extend the scope of the treatment given here. In addition, reference is made in the text to specific sources of information. We have chosen not to discuss experimental methods extensively, as we consider that this aspect of crystallography is best learned through practical experience, but an attempt has been made to simulate the interpretive side of experimental crystallography in both examples and exercises.
Book Synopsis Application of Crystal Structure Prediction to Salts and Cocrystals by : Katarzyna Ewa Hejczyk
Download or read book Application of Crystal Structure Prediction to Salts and Cocrystals written by Katarzyna Ewa Hejczyk and published by . This book was released on 2010 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Crystal Plasticity Finite Element Methods by : Franz Roters
Download or read book Crystal Plasticity Finite Element Methods written by Franz Roters and published by John Wiley & Sons. This book was released on 2011-08-04 with total page 188 pages. Available in PDF, EPUB and Kindle. Book excerpt: Written by the leading experts in computational materials science, this handy reference concisely reviews the most important aspects of plasticity modeling: constitutive laws, phase transformations, texture methods, continuum approaches and damage mechanisms. As a result, it provides the knowledge needed to avoid failures in critical systems udner mechanical load. With its various application examples to micro- and macrostructure mechanics, this is an invaluable resource for mechanical engineers as well as for researchers wanting to improve on this method and extend its outreach.
Book Synopsis Phononic Crystals by : Abdelkrim Khelif
Download or read book Phononic Crystals written by Abdelkrim Khelif and published by Springer. This book was released on 2015-07-28 with total page 247 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides an in-depth analysis as well as an overview of phononic crystals. This book discusses numerous techniques for the analysis of phononic crystals and covers, among other material, sonic and ultrasonic structures, hypersonic planar structures and their characterization, and novel applications of phononic crystals. This is an ideal book for those working with micro and nanotechnology, MEMS (microelectromechanical systems), and acoustic devices. This book also: Presents an introduction to the fundamentals and properties of phononic crystals Covers simulation techniques for the analysis of phononic crystals Discusses sonic and ultrasonic, hypersonic and planar, and three-dimensional phononic crystal structures Illustrates how phononic crystal structures are being deployed in communication systems and sensing systems
