Year: 2011
Type: article
Abstract: Considerable effort has been invested in developing methods for predicting the crystalline structure(s) of a given compound, ideally starting from no more than a structural formula of the molecule. Reliable computational predictions would be of great value in many areas of materials chemistry, from the design of materials with novel properties to the avoidance of an undesirable change of form in the late stages of development of an industrially important molecule. Methods used in crystal structure prediction are reviewed, with particular focus on the most common approach – global lattice energy minimization. Progress and current limitations are highlighted, with reference to examples from the literature and the results of blind tests organized to objectively monitor developments in the field.
Source: Crystallography Reviews
Author: Graeme M. Day
Institution: University of Cambridge
Language: English
Subfield: Physical and Theoretical Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: bronze
OpenAlex ID: W2061822674