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Exploring Polymorphism: The Case of Benzene
Author(s) -
Raiteri Paolo,
Martoňák Roman,
Parrinello Michele
Publication year - 2005
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.200462760
Subject(s) - metadynamics , benzene , crystal structure prediction , phase diagram , polymorphism (computer science) , gibbs free energy , thermodynamics , crystal (programming language) , crystal structure , chemistry , materials science , crystallography , computational chemistry , physics , molecular dynamics , computer science , phase (matter) , organic chemistry , biochemistry , genotype , programming language , gene
Gazing into the crystal ball : The prediction of crystal structures is one of the most challenging problems in theoretical chemistry. In the metadynamics approach described, the search for stable polymorphs is guided by the Gibbs free energy and takes the role of temperature and pressure fully into account. This method was used to predict the polymorphs of benzene (see picture) and solve many contradictions and uncertainties about its phase diagram.