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Product Identifiers

PublisherRoyal Society of Real Chemistry, T.H.E.

ISBN-101788011708

ISBN-139781788011709

eBay Product ID (ePID)3038763504

Product Key Features

Number of Pages668 Pages

LanguageEnglish

Publication NameMethods and Applications of Crystal Structure Prediction : Faraday Discussion 211

SubjectEarth Sciences / Mineralogy, Physics / Crystallography, Physics / Mathematical & Computational

Publication Year2018

TypeTextbook

Subject AreaScience

SeriesFaraday Discussions Ser.

FormatHardcover

Dimensions

Item Weight39 Oz

Item Length9.2 in

Item Width6.2 in

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Intended AudienceScholarly & Professional

LCCN2018-439356

Dewey Edition23

Series Volume NumberVolume 211

Dewey Decimal548.5

Table Of ContentStructure 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

SynopsisThe 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. Theoretical chemists have naturally been drawn to these challenges from an academic perspective, while the development of methods for solving the problem of crystal structure prediction has also been motivated by a growing range of applications where reliable structure prediction is sought and could guide experimentation. Crystal structure predictions have been used to study organic molecules such as polymorphism of pharmaceutical molecules, where changes in crystal form can lead to changes in important physical and chemical properties, which must be strictly controlled in a pharmaceutical product, or inorganic materials where the discovery and computational design of new materials with targeted properties, such as porosity, electronic or mechanical properties are necessary. However, the communities addressing methods and applications in organic and inorganic crystal structure prediction have largely remained separate, due to the different approaches that have been used in these two areas. The community as a whole will benefit from the cross-fertilisation of ideas and methods in this volume, as well as from bringing theoreticians together with interested experimentalists. The volume will appeal to researchers from computational chemistry, informatics, physics (applying solid state electronic structure methods) and materials science in the development of methods. Applications of the methods also cover several fields, including crystallography, crystal engineering, mineralogy and pharmaceutical materials. 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. In this volume the topics covered 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, This volume gathers key researchers representing the full scientific scope of the crystal structure prediction.

LC Classification NumberQD921

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Faraday Discussions Ser.: Methods and Applications of Crystal Structure Prediction : Faraday Discussion 211 (2018, Hardcover)

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