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Hybrid Organic–Inorganic Frameworks: Routes for Computational Design and Structure Prediction
Author(s) -
MellotDraznieks Caroline,
Dutour Julien,
Férey Gérard
Publication year - 2004
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.200454251
Subject(s) - computer science , space (punctuation) , lattice (music) , crystal structure , theoretical computer science , chemistry , crystallography , physics , acoustics , operating system
Structure prediction of hybrid organic–inorganic frameworks is now computationally possible. The employed method embraces the concept of hybrid framework through the automated assembly of predefined organic and inorganic building units in 3D space. Crystal structures of hybrid candidates are predicted (space group, cell parameters, atomic positions; see picture), together with an estimate of their lattice energies.