Prediction and Calculation of Crystal Structures PDF Download
Are you looking for read ebook online? Search for your book and save it on your Kindle device, PC, phones or tablets. Download Prediction and Calculation of Crystal Structures PDF full book. Access full book title Prediction and Calculation of Crystal Structures by Sule Atahan-Evrenk. Download full books in PDF and EPUB format.
Author: Sule Atahan-Evrenk
Publisher: Springer
ISBN: 331905774X
Category : Science
Languages : en
Pages : 299
Get Book Here
Book Description
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.
Author: Sule Atahan-Evrenk
Publisher: Springer
ISBN: 331905774X
Category : Science
Languages : en
Pages : 299
Get Book Here
Book Description
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.
Author: Dominik Kurzydlowsk
Publisher: MDPI
ISBN: 3039216708
Category : Science
Languages : en
Pages : 128
Get Book Here
Book Description
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.
Author: Royal Society of Chemistry
Publisher: Faraday Discussions
ISBN: 9781788011709
Category : Crystal growth
Languages : en
Pages : 668
Get Book Here
Book Description
This volume gathers key researchers representing the full scientific scope of the crystal structure prediction.
Author:
Publisher:
ISBN:
Category : Crystallography
Languages : en
Pages : 666
Get Book Here
Book Description
The prediction of crystal structures from first principles has been one of the grand challenges for computational methods in chemistry and materials science. The goal of being able to reliably predict crystal structures at an atomistic level of detail, given only the chemical composition as input, presents several challenges. A solution to the crystal structure prediction challenge requires advances in several areas of computational chemistry. This volume gathers key researchers representing the full scientific scope of the topic, including the developers of methods and software, those developing the application of the methods and interested experimentalists who may benefit from advances in predictive computational methods. This volume will appeal to researchers from computational chemistry, informatics, physics and materials science. Applications of crystal structure prediction methods also cover several fields, including crystallography, crystal engineering, mineralogy and pharmaceutical materials. The topics covered in this volume include: Structure searching methods ; Crystal structure evaluation: calculating relative stabilities and other criteria ; Applications of crystal structure prediction: organic molecular structures ; Applications of crystal structure prediction: inorganic and network structures.
Author: Artem R. Oganov
Publisher: John Wiley & Sons
ISBN: 352764377X
Category : Science
Languages : en
Pages : 378
Get Book Here
Book Description
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.
Author: Hin Chung Stephen Chan
Publisher:
ISBN:
Category :
Languages : en
Pages :
Get Book Here
Book Description
A molecule can crystallise in more than one crystal structure, a common phenomenon in organic compounds known as polymorphism. Different polymorphic forms may have significantly different physical properties, and a reliable prediction would be beneficial to the pharmaceutical industry. However, crystal structure prediction (CSP) based on the knowledge of the chemical structure had long been considered impossible. Previous failures of some CSP attempts led to speculation that the thermodynamic calculations in CSP methodologies failed to predict the kinetically favoured structures. Similarly, regarding the stabilities of co-crystals relative to their pure components, the results from lattice energy calculations and full CSP studies were inconclusive. In this thesis, these problems are addressed using the state-of-the-art CSP methodology implemented in the GRACE software. Firstly, it is shown that the low-energy predicted structures of four organic molecules, which have previously been considered difficult for CSP, correspond to their experimental structures. The possible outcomes of crystallisation can be reliably predicted by sufficiently accurate thermodynamic calculations. Then, the polymorphism of 5- chloroaspirin is investigated theoretically. The order of polymorph stability is predicted correctly and the isostructural relationships between a number of predicted structures and the experimental structures of other aspirin derivatives are established. Regarding the stabilities of co-crystals, 99 out of 102 co-crystals and salts of nicotinamide, isonicotinamide and picolinamide reported in the Cambridge Structural Database (CSD) are found to be more stable than their corresponding co-formers. Finally, full CSP studies of two co-crystal systems are conducted to explain why the co-crystals are not easily obtained experimentally.
Author: Artem Oganov
Publisher: Royal Society of Chemistry
ISBN: 1782629610
Category : Science
Languages : en
Pages : 470
Get Book Here
Book Description
A unique and timely book providing an overview of both the methodologies and applications of computational materials design.
Author: Dominik Kurzydlowski
Publisher:
ISBN: 9783039216710
Category : Electronic books
Languages : en
Pages : 1
Get Book Here
Book Description
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.
Author: Angelo Gavezzotti
Publisher: Elsevier
ISBN: 0128237481
Category : Science
Languages : en
Pages : 304
Get Book Here
Book Description
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
Author: Deepak Chopra
Publisher: Royal Society of Chemistry
ISBN: 1788010795
Category : Science
Languages : en
Pages : 358
Get Book Here
Book Description
An overview of the latest techniques for studying intermolecular interactions in crystalline matter.
