Prediction And Calculation Of Crystal Structures
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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.
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.
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.
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.
Supramolecular Chemistry
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Author : Jonathan W. Steed
language : en
Publisher: John Wiley & Sons
Release Date : 2022-02-22
Supramolecular Chemistry written by Jonathan W. Steed 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 2022-02-22 with Science categories.
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.
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.
Annual Reports On Nmr Spectroscopy
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Author : Graham A. Webb
language : en
Publisher: Academic Press
Release Date : 2021-02-26
Annual Reports On Nmr Spectroscopy written by Graham A. Webb and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-02-26 with Science categories.
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)
First Principles Prediction Of Structures And Properties In Crystals
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Author : Dominik Kurzydlowski
language : en
Publisher:
Release Date : 2019
First Principles Prediction Of Structures And Properties In Crystals written by Dominik Kurzydlowski and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019 with Electronic books 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.
Polymorphism In The Pharmaceutical Industry
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Author : Rolf Hilfiker
language : en
Publisher: John Wiley & Sons
Release Date : 2019-04-29
Polymorphism In The Pharmaceutical Industry written by Rolf Hilfiker 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 2019-04-29 with Science categories.
"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.
Science Of Crystal Structures
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Author : Istvan Hargittai
language : en
Publisher: Springer
Release Date : 2015-09-09
Science Of Crystal Structures written by Istvan Hargittai and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-09-09 with Science categories.
A volume which includes entries on quasicrystals, icosahedral packing, other packing considerations, extended structures, data treatment and data mining is presented by luminaries from the crystallography community. Several of the contributions are from the schools of such trend-setting crystallographers as J. Desmond Bernal and Aleksandr I. Kitaigorodskii. Internationally renowned scientists contributed such as Tom L. Blundell, Johann Jacob Burckhardt, John L. Finney, Jenny P. Glusker, Nobel laureate Herbert A. Hauptman, the 2014 Ewald-Prize winner A. Janner, Aminoff-Prize winner Isabella Karle, Nobel laureate Jerome Karle, Buckley-Prize winner Alan L. Mackay, Ewald-Prize winner David Sayre, Vladimir Shevchenko, and J. Fraser Stoddart. A few frontier topics dominate the selected material. Pioneers of the direct methods describe the phase problem and how it was solved, including the mathematical approach and the utilization of experience with gas-phase electron diffraction. The reviews by Herbert Hauptman, Jerome and Isabella Karle, and David Sayre reach to the present day in assessing the possibilities of X-ray crystallography. Another focus topic is the investigation of systems that are outside the so-called classical system of crystals. They include quasicrystals, imperfect and very small crystals, supramolecular species, crystal structures without lattice, clusters, nanomaterials among others. Application of synchrotron and cryoprotection techniques, the free-electron laser flash technique and others are mentioned in addition to X-ray crystallography. The relationship between structural and materials properties are examined and uncovered. The broader topics of the so-called generalized crystallography include polymers, clusters, polydisperse chain assemblies, and giant icosahedral fullerenes. There are some key contributions related to the structural investigation of biological macromolecules.