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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
List of contents
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
About the author
Faraday Discussions documents a long-established series of Faraday Discussion meetings which provide a unique international forum for the exchange of views and newly acquired results in developing areas of physical chemistry, biophysical chemistry and chemical physics. The papers presented are published in the Faraday Discussion volume together with a record of the discussion contributions made at the meeting. Faraday Discussions therefore provide an important record of current international knowledge and views in the field concerned. The latest (2016) impact factor of Faraday Discussions is 3.588.
Summary
This volume gathers key researchers representing the full scientific scope of the crystal structure prediction.
