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Methods And Applications Of Crystal Structure Prediction
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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 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 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 Protein Structure Prediction by : Mohammed Zaki
Download or read book Protein Structure Prediction written by Mohammed Zaki and published by Springer Science & Business Media. This book was released on 2007-09-12 with total page 338 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book covers elements of both the data-driven comparative modeling approach to structure prediction and also recent attempts to simulate folding using explicit or simplified models. Despite the unsolved mystery of how a protein folds, advances are being made in predicting the interactions of proteins with other molecules. Also rapidly advancing are the methods for solving the inverse folding problem, the problem of finding a sequence to fit a structure. This book focuses on the various computational methods for prediction, their successes and their limitations, from the perspective of their most well known practitioners.
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 Applications of Evolutionary Computation in Chemistry by : Roy L. Johnston
Download or read book Applications of Evolutionary Computation in Chemistry written by Roy L. Johnston and published by Springer. This book was released on 2010-12-01 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Understanding Intermolecular Interactions in the Solid State by : Deepak Chopra
Download or read book Understanding Intermolecular Interactions in the Solid State written by Deepak Chopra and published by Royal Society of Chemistry. This book was released on 2018-09-04 with total page 358 pages. Available in PDF, EPUB and Kindle. Book excerpt: Technological and computational advances in the past decade have meant a vast increase in the study of crystalline matter in both organic, inorganic and organometallic molecules. These studies revealed information about the conformation of molecules and their coordination geometry as well as the role of intermolecular interactions in molecular packing especially in the presence of different intermolecular interactions in solids. This resulting knowledge plays a significant role in the design of improved medicinal, mechanical, and electronic properties of single and multi-component solids in their crystalline state. Understanding Intermolecular Interactions in the Solid State explores the different techniques used to investigate the interactions, including hydrogen and halogen bonds, lone pair–pi, and pi–pi interactions, and their role in crystal formation. From experimental to computational approaches, the book covers the latest techniques in crystallography, ranging from high pressure and in situ crystallization to crystal structure prediction and charge density analysis. Thus this book provides a strong introductory platform to those new to this field and an overview for those already working in the area. A useful resource for higher level undergraduates, postgraduates and researchers across crystal engineering, crystallography, physical chemistry, solid-state chemistry, supramolecular chemistry and materials science.
Download or read book Oxide Surfaces written by and published by Elsevier. This book was released on 2001-05-21 with total page 677 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book is a multi-author survey (in 15 chapters) of the current state of knowledge and recent developments in our understanding of oxide surfaces. The author list includes most of the acknowledged world experts in this field. The material covered includes fundamental theory and experimental studies of the geometrical, vibrational and electronic structure of such surfaces, but with a special emphasis on the chemical properties and associated reactivity. The main focus is on metal oxides but coverage extends from 'simple' rocksalt materials such as MgO through to complex transition metal oxides with different valencies.
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 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 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 645 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 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 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 Facts, Conjectures, and Improvements for Simulated Annealing by : Peter Salamon
Download or read book Facts, Conjectures, and Improvements for Simulated Annealing written by Peter Salamon and published by SIAM. This book was released on 2002-01-01 with total page 163 pages. Available in PDF, EPUB and Kindle. Book excerpt: An introduction to simulated annealing. This book brings together for the first time many of the theoretical foundations for improvements to algorithms for global optimization that until now existed only in scattered research articles.
Book Synopsis Crystal Structure Analysis for Chemists and Biologists by : Jenny P. Glusker
Download or read book Crystal Structure Analysis for Chemists and Biologists written by Jenny P. Glusker and published by John Wiley & Sons. This book was released on 1996-12-17 with total page 876 pages. Available in PDF, EPUB and Kindle. Book excerpt: Anhand verschiedener Beispiele zeigen die Autoren die Bedeutung der Kristallographie für Chemie und Biochemie auf und bieten somit eine gute Zusammenfassung der allgemeinen Prinzipien der Kristallstrukturanalyse. Zum einen sollen Interessierte, die diese Methode nicht selbst durchführen, in die Lage versetzt werden, deren Ergebnisse zu interpretieren. Zum anderen wird dem Leser deutlich gemacht, welche Bedeutung die ungeheure Datenmenge, die sich aus dieser Methode ergibt, einerseits für die Chemie sowie andererseits für die Biochemie hat. Das Buch ist verständlich geschrieben und mit zahlreichen Abbildungen versehen. Durch die Darstellung der Kristallstrukturanalyse im Vergleich zu anderen Methoden ist das Werk auch besonders für fortgeschrittene Studenten geeignet, die sich mit der Kristallographie vertraut machen wollen.
Book Synopsis Computational Materials Chemistry by : L.A. Curtiss
Download or read book Computational Materials Chemistry written by L.A. Curtiss and published by Springer Science & Business Media. This book was released on 2004-05-26 with total page 392 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume illustrates the contributions that modern techniques in simulation and modeling can make to materials chemistry research and the level of accuracy achievable. While new developments in simulation and modeling are discussed to some extent, the major emphasis is on applications to materials chemistry including in areas of surface chemistry, solid state chemistry, polymer chemistry and nanoscience. The phenomenal improvement in both theoretical methods and computer technology have made it possible for computational chemistry to achieve a new level of chemical accuracy that is providing significant insight into the effect of chemical reactivity on the behavior of materials and helping to design new materials. Audience: Researchers, teachers, and students in chemistry and physics.
Book Synopsis Data Mining in Crystallography by : D. W. M. Hofmann
Download or read book Data Mining in Crystallography written by D. W. M. Hofmann and published by Springer. This book was released on 2009-12-24 with total page 181 pages. Available in PDF, EPUB and Kindle. Book excerpt: Humans have been “manually” extracting patterns from data for centuries, but the increasing volume of data in modern times has called for more automatic approaches. Early methods of identifying patterns in data include Bayes’ theorem (1700s) and Regression analysis (1800s). The proliferation, ubiquity and incre- ing power of computer technology has increased data collection and storage. As data sets have grown in size and complexity, direct hands-on data analysis has - creasingly been augmented with indirect, automatic data processing. Data mining has been developed as the tool for extracting hidden patterns from data, by using computing power and applying new techniques and methodologies for knowledge discovery. This has been aided by other discoveries in computer science, such as Neural networks, Clustering, Genetic algorithms (1950s), Decision trees (1960s) and Support vector machines (1980s). Data mining commonlyinvolves four classes of tasks: • Classi cation: Arranges the data into prede ned groups. For example, an e-mail program might attempt to classify an e-mail as legitimate or spam. Common algorithmsinclude Nearest neighbor,Naive Bayes classi er and Neural network. • Clustering: Is like classi cation but the groups are not prede ned, so the algorithm will try to group similar items together. • Regression: Attempts to nd a function which models the data with the least error. A common method is to use Genetic Programming. • Association rule learning: Searches for relationships between variables. For example, a supermarket might gather data of what each customer buys.
