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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.
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.
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 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.
This book can be regarded as 'Soft computing for physicists and chemists self-taught'. It prepares the readers with a solid background of soft computing and how to adapt soft computing techniques to problem solving in physical and chemical research. Soft computing methods have been little explored by researchers in physical and chemical sciences primarily because of the absence of books that bridge the gap between the traditional computing paradigm pursued by researchers in science and the new soft computing paradigm that has emerged in computer science. This book is the interface between these primary sources and researchers in physics and chemistry.
Book Synopsis Soft Computing in Chemical and Physical Sciences by : Kanchan Sarkar
Download or read book Soft Computing in Chemical and Physical Sciences written by Kanchan Sarkar and published by CRC Press. This book was released on 2017-11-06 with total page 439 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book can be regarded as 'Soft computing for physicists and chemists self-taught'. It prepares the readers with a solid background of soft computing and how to adapt soft computing techniques to problem solving in physical and chemical research. Soft computing methods have been little explored by researchers in physical and chemical sciences primarily because of the absence of books that bridge the gap between the traditional computing paradigm pursued by researchers in science and the new soft computing paradigm that has emerged in computer science. This book is the interface between these primary sources and researchers in physics and chemistry.
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.
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 456 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Genes—Advances in Research and Application / 2013 Edition is a ScholarlyBrief™ that delivers timely, authoritative, comprehensive, and specialized information about ZZZAdditional Research in a concise format. The editors have built Genes—Advances in Research and Application: 2013 Edition on the vast information databases of ScholarlyNews.™ You can expect the information about ZZZAdditional Research in this book to be deeper than what you can access anywhere else, as well as consistently reliable, authoritative, informed, and relevant. The content of Genes—Advances in Research and Application / 2013 Edition has been produced by the world’s leading scientists, engineers, analysts, research institutions, and companies. All of the content is from peer-reviewed sources, and all of it is written, assembled, and edited by the editors at ScholarlyEditions™ and available exclusively from us. You now have a source you can cite with authority, confidence, and credibility. More information is available at http://www.ScholarlyEditions.com/.
Book Synopsis Genes—Advances in Research and Application: 2013 Edition by :
Download or read book Genes—Advances in Research and Application: 2013 Edition written by and published by ScholarlyEditions. This book was released on 2013-06-21 with total page 72 pages. Available in PDF, EPUB and Kindle. Book excerpt: Genes—Advances in Research and Application / 2013 Edition is a ScholarlyBrief™ that delivers timely, authoritative, comprehensive, and specialized information about ZZZAdditional Research in a concise format. The editors have built Genes—Advances in Research and Application: 2013 Edition on the vast information databases of ScholarlyNews.™ You can expect the information about ZZZAdditional Research in this book to be deeper than what you can access anywhere else, as well as consistently reliable, authoritative, informed, and relevant. The content of Genes—Advances in Research and Application / 2013 Edition has been produced by the world’s leading scientists, engineers, analysts, research institutions, and companies. All of the content is from peer-reviewed sources, and all of it is written, assembled, and edited by the editors at ScholarlyEditions™ and available exclusively from us. You now have a source you can cite with authority, confidence, and credibility. More information is available at http://www.ScholarlyEditions.com/.
This title provides a brief but accurate summary of all the basic ideas, theories, methods, and conspicuous results of structure analysis and molecular modelling of the condensed phases of organic compounds.
Book Synopsis Molecular Aggregation by : Angelo Gavezzotti
Download or read book Molecular Aggregation written by Angelo Gavezzotti and published by OUP Oxford. This book was released on 2007 with total page 446 pages. Available in PDF, EPUB and Kindle. Book excerpt: This title provides a brief but accurate summary of all the basic ideas, theories, methods, and conspicuous results of structure analysis and molecular modelling of the condensed phases of organic compounds.
Energy Landscapes of Nanoscale Systems provides a snapshot of the state-of-the-art in energy landscapes theory and applications. The book's chapters reflect diversity and knowledge transfer that is a key strength of the energy landscape approach. To reflect the breadth of this field, contributions include applications for clusters, biomolecules, crystal structure prediction and glassy materials. Chapters highlighting new methodologies, especially enhanced sampling techniques are included. In particular, the development and application of global optimization for structure prediction, methods for treating broken ergodicity on multifunnel landscapes, and treatment of rare event dynamics that reflect the state-of-the-art are featured. This book is an important reference source for materials scientists and energy engineers who want to understand more about how nanotechnology applies to the energy landscape approach. This volume is dedicated to Prof. Roy L. Johnston, who was formerly Co-Editor of the Frontiers of Nanoscience series, and who passed away in 2019. Outlines applications and advances in theory and simulation of energy systems at the nanoscale Explores how the energy landscapes approach is being applied to nanoscale materials Assesses major challenges in applying nanomaterials for energy applications on an industrial scale
Book Synopsis Energy Landscapes of Nanoscale Systems by : David J. Wales
Download or read book Energy Landscapes of Nanoscale Systems written by David J. Wales and published by Elsevier. This book was released on 2022-06-08 with total page 368 pages. Available in PDF, EPUB and Kindle. Book excerpt: Energy Landscapes of Nanoscale Systems provides a snapshot of the state-of-the-art in energy landscapes theory and applications. The book's chapters reflect diversity and knowledge transfer that is a key strength of the energy landscape approach. To reflect the breadth of this field, contributions include applications for clusters, biomolecules, crystal structure prediction and glassy materials. Chapters highlighting new methodologies, especially enhanced sampling techniques are included. In particular, the development and application of global optimization for structure prediction, methods for treating broken ergodicity on multifunnel landscapes, and treatment of rare event dynamics that reflect the state-of-the-art are featured. This book is an important reference source for materials scientists and energy engineers who want to understand more about how nanotechnology applies to the energy landscape approach. This volume is dedicated to Prof. Roy L. Johnston, who was formerly Co-Editor of the Frontiers of Nanoscience series, and who passed away in 2019. Outlines applications and advances in theory and simulation of energy systems at the nanoscale Explores how the energy landscapes approach is being applied to nanoscale materials Assesses major challenges in applying nanomaterials for energy applications on an industrial scale
The Crystalline States of Organic Compounds is a broad survey of the techniques by which molecular crystals are investigated, modeled, and applied, starting with the fundamentals of intra- and intermolecular bonding supplemented by a concise tutorial on present-day diffraction methods, then proceeding to an examination of crystallographic databases with their statistics and of such fundamental and fast-growing topics as intermolecular potentials, polymorphism, co-crystallization, and crystal structure prediction by computer. A substantial part of the book is devoted to the techniques of choice in modern simulation, Monte Carlo and molecular dynamics, with their most recent developments and application to formed crystals and to the concomitant phases involved in nucleation and growth. Drawing on the decades-long experience of its author in teaching and research in the field of organic solid state, The Crystalline States of Organic Compounds is an indispensable source of key insights and future directions for students and researchers at any level, in academia and in industry. Condenses theoretical information and practical methods in a single resource Provides a guide on the use of crystallographic databases, structure statistics, and molecular simulations Includes a large number of worked examples and tutorials, with extensive graphics and multimedia
Book Synopsis The Crystalline States of Organic Compounds by : Angelo Gavezzotti
Download or read book The Crystalline States of Organic Compounds written by Angelo Gavezzotti and published by Elsevier. This book was released on 2021-11-25 with total page 304 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Crystalline States of Organic Compounds is a broad survey of the techniques by which molecular crystals are investigated, modeled, and applied, starting with the fundamentals of intra- and intermolecular bonding supplemented by a concise tutorial on present-day diffraction methods, then proceeding to an examination of crystallographic databases with their statistics and of such fundamental and fast-growing topics as intermolecular potentials, polymorphism, co-crystallization, and crystal structure prediction by computer. A substantial part of the book is devoted to the techniques of choice in modern simulation, Monte Carlo and molecular dynamics, with their most recent developments and application to formed crystals and to the concomitant phases involved in nucleation and growth. Drawing on the decades-long experience of its author in teaching and research in the field of organic solid state, The Crystalline States of Organic Compounds is an indispensable source of key insights and future directions for students and researchers at any level, in academia and in industry. Condenses theoretical information and practical methods in a single resource Provides a guide on the use of crystallographic databases, structure statistics, and molecular simulations Includes a large number of worked examples and tutorials, with extensive graphics and multimedia
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 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.
