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