Methods And Applications Of Crystal Structure Prediction
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Methods and Applications of Crystal Structure Prediction
Author | : Royal Society of Chemistry |
Publsiher | : Faraday Discussions |
Total Pages | : 668 |
Release | : 2018 |
Genre | : Crystal growth |
ISBN | : 1788011708 |
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This volume gathers key researchers representing the full scientific scope of the crystal structure prediction.
Prediction and Calculation of Crystal Structures
Author | : Sule Atahan-Evrenk,Alan Aspuru-Guzik |
Publsiher | : Springer |
Total Pages | : 294 |
Release | : 2014-05-06 |
Genre | : Science |
ISBN | : 9783319057743 |
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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
Author | : Artem R. Oganov |
Publsiher | : John Wiley & Sons |
Total Pages | : 378 |
Release | : 2011-08-04 |
Genre | : Science |
ISBN | : 9783527643776 |
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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.
Computational Materials Discovery
Author | : Artem Oganov,Gabriele Saleh,Alexander Kvashnin |
Publsiher | : Royal Society of Chemistry |
Total Pages | : 456 |
Release | : 2018-10-30 |
Genre | : Science |
ISBN | : 9781782629610 |
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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.
Atomic Structure Prediction of Nanostructures Clusters and Surfaces
Author | : Cristian V. Ciobanu,Cai-Zhuan Wang,Kai-Ming Ho |
Publsiher | : John Wiley & Sons |
Total Pages | : 212 |
Release | : 2013-02-14 |
Genre | : Technology & Engineering |
ISBN | : 9783527655045 |
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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.
Computational Structural Biology
Author | : Anonim |
Publsiher | : Unknown |
Total Pages | : 135 |
Release | : 2024 |
Genre | : Electronic Book |
ISBN | : 9789814472418 |
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Computational Pharmaceutical Solid State Chemistry
Author | : Yuriy A. Abramov |
Publsiher | : John Wiley & Sons |
Total Pages | : 424 |
Release | : 2016-05-20 |
Genre | : Science |
ISBN | : 9781119229193 |
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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
Applications of Evolutionary Computation in Chemistry
Author | : H.M. Cartwright |
Publsiher | : Springer Science & Business Media |
Total Pages | : 204 |
Release | : 2004-03-12 |
Genre | : Computers |
ISBN | : 3540402586 |
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H. M. Cartwright: An Introduction to Evolutionary Computation andEvolutionary Algorithms; B. Hartke: Application of Evolutionary Algorithms to Global Cluster Geometry Optimization; K.D.M. Harris, R.L. Johnston, S. Habershon: Application of Evolutionary Computation in Structure Solution from Diffraction Data; S. M.