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Prediction And Calculation Of Crystal Structures
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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 First-Principles Prediction of Structures and Properties in Crystals by : Dominik Kurzydlowsk
Download or read book First-Principles Prediction of Structures and Properties in Crystals written by Dominik Kurzydlowsk and published by MDPI. This book was released on 2019-10-25 with total page 128 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
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 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 Supramolecular Chemistry by : Jonathan W. Steed
Download or read book Supramolecular Chemistry written by Jonathan W. Steed and published by John Wiley & Sons. This book was released on 2022-02-22 with total page 1220 pages. Available in PDF, EPUB and Kindle. Book excerpt: A one-stop, comprehensive, and thoroughly updated resource for students, professors, and researchers alike Thoroughly revised and updated, the Third Edition of Supramolecular Chemistry delivers a comprehensive and integrated approach to this rapidly evolving and quickly expanding field. Distinguished professors and authors Jonathan Steed and Jerry Atwood provide readers with a broad and exhaustive resource that assumes little in the way of prior knowledge of supramolecular chemistry. Extensive new content on cutting edge research throughout the field including molecular machines and the mechanical bond, mechanochemistry, halogen bonding, and crystal nucleation accompanies full-color imagery and study problems designed to help students understand and apply the principles introduced within the book. Additional material is provided in the supplementary online resources, including solutions to the student exercises and PowerPoint slides of the figures in the book. Supramolecular Chemistry, Third Edition also includes: The latest research and developments reported over the last decade A unique “key references” system that highlights crucial reviews and primary literature A description of key experimental techniques included in accessible “boxes” for the non-expert Exercises and problems for students, complete with online solutions Full-color illustrations and imagery designed to facilitate learning and retention of the key concepts and state-of-the art of the field Perfect for undergraduate and postgraduate students taking courses on supramolecular chemistry, the Third Edition of Supramolecular Chemistry also belongs on the bookshelves of all researchers in this, and any closely related, fields. Academics, in particular postdoctoral students and professors, will benefit significantly from this text.
Book Synopsis First-Principles Prediction of Structures and Properties in Crystals by : Dominik Kurzydlowski
Download or read book First-Principles Prediction of Structures and Properties in Crystals written by Dominik Kurzydlowski and published by . This book was released on 2019 with total page 1 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Crystal Structure of Electroceramics by : Stevin Snellius Pramana
Download or read book Crystal Structure of Electroceramics written by Stevin Snellius Pramana and published by MDPI. This book was released on 2018-04-03 with total page 139 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is a printed edition of the Special Issue "Crystal Structure of Electroceramics" that was published in Crystals
Book Synopsis Crystal structure prediction using neural network potential and age-fitness Pareto genetic algorithm by : Sadman Sadeed Omee
Download or read book Crystal structure prediction using neural network potential and age-fitness Pareto genetic algorithm written by Sadman Sadeed Omee and published by OAE Publishing Inc.. This book was released on 2024-03-02 with total page 24 pages. Available in PDF, EPUB and Kindle. Book excerpt: While crystal structure prediction (CSP) remains a longstanding challenge, we introduce ParetoCSP, a novel algorithm for CSP, which combines a multi-objective genetic algorithm (GA) with a neural network inter-atomic potential model to find energetically optimal crystal structures given chemical compositions. We enhance the updated multi-objective GA (NSGA-III) by incorporating the genotypic age as an independent optimization criterion and employ the M3GNet universal inter-atomic potential to guide the GA search. Compared to GN-OA, a state-of-the-art neural potential-based CSP algorithm, ParetoCSP demonstrated significantly better predictive capabilities, outperforming by a factor of 2.562 across 55 diverse benchmark structures, as evaluated by seven performance metrics. Trajectory analysis of the traversed structures of all algorithms shows that ParetoCSP generated more valid structures than other algorithms, which helped guide the GA to search more effectively for the optimal structures. Our implementation code is available at https://github.com/sadmanomee/ParetoCSP.
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.
Book Synopsis Pharmaceutical Salts and Co-crystals by : Johan Wouters
Download or read book Pharmaceutical Salts and Co-crystals written by Johan Wouters and published by Royal Society of Chemistry. This book was released on 2011-11-04 with total page 406 pages. Available in PDF, EPUB and Kindle. Book excerpt: From crystal structure prediction to totally empirical screening, the quest for new crystal forms has become one of the most challenging issues in the solid state science and particularly in the pharmaceutical world. In this context, multi-component crystalline materials like co-crystals have received renewed interest as they offer the prospect of optimized physical properties. As illustrated in this first book_ entirely dedicated to this emerging class of pharmaceutical compounds_ the outcome of such endeavours into crystal engineering have demonstrated clear impacts on production, marketing and intellectual property protection of active pharmaceutical ingredients (APIs). Indeed, co-crystallization influences relevant physico-chemical parameters (such as solubility, dissolution rate, chemical stability, melting point, hygroscopicity, à) and often offers solids with properties superior to those of the free drug. Combining both reports of the latest research and comprehensive overviews of basic principles, with contributions from selected experts in both academia and industry, this unique book is an essential reference, ideal for pharmaceutical development scientists and graduate students in pharmaceutical science.
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 International Tables for Crystallography, Volume B by : Uri Shmueli
Download or read book International Tables for Crystallography, Volume B written by Uri Shmueli and published by Springer Science & Business Media. This book was released on 2008-08-27 with total page 704 pages. Available in PDF, EPUB and Kindle. Book excerpt: International Tables for Crystallography are no longer available for purchase from Springer. For further information please contact Wiley Inc. (follow the link on the right hand side of this page). Volume B presents accounts of the numerous aspects of reciprocal space in crystallographic research. After an introductory chapter, Part 1 presents the reader with an account of structure-factor formalisms, an extensive treatment of the theory, algorithms and crystallographic applications of Fourier methods, and fundamental as well as advanced treatments of symmetry in reciprocal space. In Part 2, these general accounts are followed by detailed expositions of crystallographic statistics, the theory of direct methods, Patterson techniques, isomorphous replacement and anomalous scattering, and treatments of the role of electron microscopy and diffraction in crystal structure determination, including applications of direct methods to electron crystallography. Part 3 deals with applications of reciprocal space to molecular geometry and `best'-plane calculations, and contains a treatment of the principles of molecular graphics and modelling and their applications. A convergence-acceleration method of importance in the computation of approximate lattice sums is presented and the part concludes with a discussion of the Ewald method. Part 4 contains treatments of various diffuse-scattering phenomena arising from crystal dynamics, disorder and low dimensionality (liquid crystals), and an exposition of the underlying theories and/or experimental evidence. Polymer crystallography and reciprocal-space images of aperiodic crystals are also treated. Part 5 of the volume contains introductory treatments of the theory of the interaction of radiation with matter (dynamical theory) as applied to X-ray, electron and neutron diffraction techniques. The simplified trigonometric expressions for the structure factors in the 230 three-dimensional space groups, which appeared in Volume I of International Tables for X-ray Crystallography, are now given in Appendix 1.4.3 to Chapter 1.4 of this volume. Volume B is a vital addition to the library of scientists engaged in crystal structure determination, crystallographic computing, crystal physics and other fields of crystallographic research. Graduate students specializing in crystallography will find much material suitable for self-study and a rich source of references to the relevant literature.
Book Synopsis Reactivity in Molecular Crystals by : Yuji Ohashi
Download or read book Reactivity in Molecular Crystals written by Yuji Ohashi and published by John Wiley & Sons. This book was released on 2008-09-26 with total page 360 pages. Available in PDF, EPUB and Kindle. Book excerpt: Do you need to design syntheses that are * highly selective * fast * enantioselective with quantitative enantiomeric yield? This book describes in detail how best to exploit the enormous synthetic potential of solid state reactions. Written by leading experts, it provides in-depth information on * the theoretical and physico-chemical approach to solid state reactions * solid-to-solid organic reactions * stereoselective solid state photoreactions * reactivity and crystal structure An ideal companion to Dunitz and Bürgi's 'Structure Correlation', this book will be highly useful to synthetic organic chemists, stereochemists, crystallographers, and solid-state chemists
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 High Performance Pigments by : Edwin B. Faulkner
Download or read book High Performance Pigments written by Edwin B. Faulkner and published by John Wiley & Sons. This book was released on 2009-03-09 with total page 538 pages. Available in PDF, EPUB and Kindle. Book excerpt: High Performance Pigments have become increasingly important in recent years, with a growth rate well in advance of the more classical types of pigments. This book provides up-to-date information on the market for high performance pigments, synthesis, reaction mechanisms, physical and chemical properties, applications, regulatory affairs, toxicology and ecotoxicology. It is the only one on the market covering all high performance pigments in a single volume, offering both producers and users of High Performance Pigments the opportunity to review and update their understanding of latest technologies and market issues, together with assessing key regulatory affairs, in this specialty niche of the chemical industry. The new edition has been revised and provides an up-to-date overview of scientific and technological aspects on high performance pigments. It addresses current issues such as environmental and health aspects, and regulatory affairs. "Anyone seeking up-to-date information about the physical-chemical principles of high performance pigments and their special technical properties will find that this book gives an excellent survey of relevant aspects." Angewandte Chemie International Edition. "This book will effectively help chemists, physicists, engineers and material scientists to stay ahead in this fast-changing field." Österreichische Chemie "... Wiley-VCH has assembled an international team of high performance experts... This is an enjoyable and stimulating read and beautifully produced. You will find it fascinating - don't miss it." Colour Chemistry
Book Synopsis Annual Reports on NMR Spectroscopy by : Graham A. Webb
Download or read book Annual Reports on NMR Spectroscopy written by Graham A. Webb and published by Academic Press. This book was released on 2021-02-26 with total page 394 pages. Available in PDF, EPUB and Kindle. Book excerpt: Annual Reports on NMR Spectroscopy, Volume 102 has established itself as a premier resource for both specialists and non-specialists who are looking to become familiar with new techniques and applications pertaining to NMR spectroscopy. Serves as the premier resource for learning the new techniques and applications of NMR spectroscopy Provides a key reference for chemists and physicists using NMR spectroscopy to study the structure and dynamics of molecules Covers all aspects of molecular science, including MRI (Magnetic Resonance Imaging)
Book Synopsis Machine learning-accelerated first-principles predictions of the stability and mechanical properties of L12-strengthened cobalt-based superalloys by : Shengkun Xi
Download or read book Machine learning-accelerated first-principles predictions of the stability and mechanical properties of L12-strengthened cobalt-based superalloys written by Shengkun Xi and published by OAE Publishing Inc.. This book was released on 2022-09-20 with total page 20 pages. Available in PDF, EPUB and Kindle. Book excerpt: As promising next-generation candidates for applications in aero-engines, L12-strengthened cobalt (Co)-based superalloys have attracted extensive attention. However, the L12 strengthening phase in first-generation Co-Al-W-based superalloys is metastable, and both its solvus temperature and mechanical properties still need improvement. Therefore, it is necessary to discover new L12-strengthened Co-based superalloy systems with a stable L12 phase by exploring the effect of alloying elements on their stability. Traditional first-principles calculations are capable of providing the crystal structure and mechanical properties of the L12 phase doped by transition metals but suffer from low efficiency and relatively high computational costs. The present study combines machine learning (ML) with first-principles calculations to accelerate crystal structure and mechanical property predictions, with the latter providing both the training and validation datasets. Three ML models are established and trained to predict the occupancy of alloying elements in the supercell and the stability and mechanical properties of the L12 phase. The ML predictions are evaluated using first-principles calculations and the accompanying data are used to further refine the ML models. Our ML-accelerated first-principles calculation approach offers more efficient predictions of the crystal structure and mechanical properties for Co-V-Ta- and Co-Al-V-based systems than the traditional counterpart. This approach is applicable to expediting crystal structure and mechanical property calculations and thus the design and discovery of other advanced materials beyond Co-based superalloys.
