Hybrid Organic–Inorganic Frameworks: Routes for Computational Design and Structure Prediction

作者：Caroline Mellot‐Draznieks, Julien Dutour, Gérard Férey · 发表于：Angewandte Chemie International Edition · 年份：2004 · DOI：10.1002/anie.200454251 · 被引用次数：174 · 研究领域：Metal-Organic Frameworks: Synthesis and Applications、Polyoxometalates: Synthesis and Applications、Covalent Organic Framework Applications

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.