Methods And Applications Of Crystal Structure Prediction
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Methods And Applications Of Crystal Structure Prediction
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Author : Royal Society of Chemistry
language : en
Publisher: Faraday Discussions
Release Date : 2018
Methods And Applications Of Crystal Structure Prediction written by Royal Society of Chemistry and has been published by Faraday Discussions this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018 with Crystal growth categories.
This volume gathers key researchers representing the full scientific scope of the crystal structure prediction.
Prediction And Calculation Of Crystal Structures
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Author : Sule Atahan-Evrenk
language : en
Publisher: Springer
Release Date : 2014-05-06
Prediction And Calculation Of Crystal Structures written by Sule Atahan-Evrenk and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-05-06 with Science categories.
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.
Modern Methods Of Crystal Structure Prediction
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Author : Artem R. Oganov
language : en
Publisher: John Wiley & Sons
Release Date : 2011-08-04
Modern Methods Of Crystal Structure Prediction written by Artem R. Oganov and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-08-04 with Science categories.
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.
Atomic Structure Prediction Of Nanostructures Clusters And Surfaces
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Author : Cristian V. Ciobanu
language : en
Publisher: John Wiley & Sons
Release Date : 2013-02-14
Atomic Structure Prediction Of Nanostructures Clusters And Surfaces written by Cristian V. Ciobanu and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-02-14 with Technology & Engineering categories.
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.
Materials Informatics
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Author : Olexandr Isayev
language : en
Publisher: John Wiley & Sons
Release Date : 2019-12-04
Materials Informatics written by Olexandr Isayev and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-12-04 with Technology & Engineering categories.
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.
Computational Materials Discovery
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Author : Artem R Oganov
language : en
Publisher: Royal Society of Chemistry
Release Date : 2018-10-30
Computational Materials Discovery written by Artem R Oganov and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-10-30 with Science categories.
New technologies are made possible by new materials, and until recently new materials could only be discovered experimentally. Recent advances in solving the crystal structure prediction problem means that the computational design of materials is now a reality. Computational Materials Discovery provides a comprehensive review of this field covering different computational methodologies as well as specific applications of materials design. The book starts by illustrating how and why first-principle calculations have gained importance in the process of materials discovery. The book is then split into three sections, the first exploring different approaches and ideas including crystal structure prediction from evolutionary approaches, data mining methods and applications of machine learning. Section two then looks at examples of designing specific functional materials with special technological relevance for example photovoltaic materials, superconducting materials, topological insulators and thermoelectric materials. The final section considers recent developments in creating low-dimensional materials. With contributions from pioneers and leaders in the field, this unique and timely book provides a convenient entry point for graduate students, researchers and industrial scientists on both the methodologies and applications of the computational design of materials.
Introduction To Protein Structure Prediction
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Author : Huzefa Rangwala
language : en
Publisher: John Wiley & Sons
Release Date : 2011-03-16
Introduction To Protein Structure Prediction written by Huzefa Rangwala and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-03-16 with Science categories.
A look at the methods and algorithms used to predict protein structure A thorough knowledge of the function and structure of proteins is critical for the advancement of biology and the life sciences as well as the development of better drugs, higher-yield crops, and even synthetic bio-fuels. To that end, this reference sheds light on the methods used for protein structure prediction and reveals the key applications of modeled structures. This indispensable book covers the applications of modeled protein structures and unravels the relationship between pure sequence information and three-dimensional structure, which continues to be one of the greatest challenges in molecular biology. With this resource, readers will find an all-encompassing examination of the problems, methods, tools, servers, databases, and applications of protein structure prediction and they will acquire unique insight into the future applications of the modeled protein structures. The book begins with a thorough introduction to the protein structure prediction problem and is divided into four themes: a background on structure prediction, the prediction of structural elements, tertiary structure prediction, and functional insights. Within those four sections, the following topics are covered: Databases and resources that are commonly used for protein structure prediction The structure prediction flagship assessment (CASP) and the protein structure initiative (PSI) Definitions of recurring substructures and the computational approaches used for solving sequence problems Difficulties with contact map prediction and how sophisticated machine learning methods can solve those problems Structure prediction methods that rely on homology modeling, threading, and fragment assembly Hybrid methods that achieve high-resolution protein structures Parts of the protein structure that may be conserved and used to interact with other biomolecules How the loop prediction problem can be used for refinement of the modeled structures The computational model that detects the differences between protein structure and its modeled mutant Whether working in the field of bioinformatics or molecular biology research or taking courses in protein modeling, readers will find the content in this book invaluable.
Protein Structure Prediction
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Author : Anna Tramontano
language : en
Publisher: John Wiley & Sons
Release Date : 2006-02-20
Protein Structure Prediction written by Anna Tramontano and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006-02-20 with Medical categories.
While most textbooks on bioinformatics focus on genetic algorithms and treat protein structure prediction only superficially, this course book assumes a novel and unique focus. Adopting a didactic approach, the author explains all the current methods in terms of their reliability, limitations and user-friendliness. She provides practical examples to help first-time users become familiar with the possibilities and pitfalls of computer-based structure prediction, making this a must-have for students and researchers.
Making Crystals By Design
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Author : Dario Braga
language : en
Publisher: John Wiley & Sons
Release Date : 2007-02-27
Making Crystals By Design written by Dario Braga and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-02-27 with Science categories.
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.
First Principles Prediction Of Structures And Properties In Crystals
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Author : Dominik Kurzydlowsk
language : en
Publisher: MDPI
Release Date : 2019-10-25
First Principles Prediction Of Structures And Properties In Crystals written by Dominik Kurzydlowsk and has been published by MDPI this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-10-25 with Science categories.
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.