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Crystal Structure Prediction and Isostructurality of Three Small Molecules

✍ Scribed by Dr. Aldi Asmadi; Dr. John Kendrick; Dr. Frank J. J. Leusen

Book ID
102796729
Publisher
John Wiley and Sons
Year
2010
Tongue
English
Weight
502 KB
Volume
16
Category
Article
ISSN
0947-6539

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## 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