Books > Science & Mathematics > Chemistry > Physical chemistry > Quantum & theoretical chemistry
|
Buy Now
Methods and Applications of Crystal Structure Prediction - Faraday Discussion 211 (Hardcover)
Loot Price: R5,861
Discovery Miles 58 610
|
|
Methods and Applications of Crystal Structure Prediction - Faraday Discussion 211 (Hardcover)
Series: Faraday Discussions, Volume 211
Expected to ship within 12 - 17 working days
|
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. 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
General
Is the information for this product incomplete, wrong or inappropriate?
Let us know about it.
Does this product have an incorrect or missing image?
Send us a new image.
Is this product missing categories?
Add more categories.
Review This Product
No reviews yet - be the first to create one!
|
|
Email address subscribed successfully.
A activation email has been sent to you.
Please click the link in that email to activate your subscription.