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SIMULATING AND PREDICTING CRYSTAL-STRUCTURES

CATLOW, CRA; THOMAS, JM; FREEMAN, CM; WRIGHT, PA; BELL, RG; (1993) SIMULATING AND PREDICTING CRYSTAL-STRUCTURES. P R SOC A , 442 (1914) 85 - +.

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Abstract

We summarize the computational techniques used in modelling crystal structures. Special attention is paid to energy minimization methodologies and more sophisticated simulated annealing techniques. We describe recent applications to the refinement of the structures of novel microporous catalysts and to the generation of the structures of the polymorphs of TiO2.

Type:Article
Title:SIMULATING AND PREDICTING CRYSTAL-STRUCTURES
Keywords:RESOLUTION ELECTRON-MICROSCOPY, COMPUTER-SIMULATION, ORGANIC-MOLECULES, ZEOLITE-BETA, ENERGETICS, CATALYSTS, SILICATES, CHEMISTRY, FRAMEWORK, ZSM-5
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry

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