Ab initio crystal structure predictionβI
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Panagiotis G. Karamertzanis; Constantinos C. Pantelides
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Article
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2004
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John Wiley and Sons
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English
β 356 KB
## Abstract A new methodology for the prediction of molecular crystal structures using only the atomic connectivity of the molecule under consideration is presented. The approach is based on the global minimization of the lattice enthalpy of the crystal. The modeling of the electrostatic interactio