Day, Graeme M.
Crystal structure prediction
Steed, Jonathan and Gale, Philip A. (eds.)
Supramolecular Chemistry: From Molecules to Nanomaterials.
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This review will overview current computational approaches to predicting crystal structures of organic molecules from first principles. The global lattice energy minimization approach to crystal structure prediction is described, along with the use of knowledge-based methods, providing a perspective on current predictive capabilities, as well as the current areas of development in crystal structure prediction
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