Energy frameworks: insights into interaction anisotropy and the mechanical properties of molecular crystals
Abstract
We present an approach to understanding crystal packing via ‘energy frameworks’, that combines efficient calculation of accurate intermolecular interaction energies with a novel graphical representation of their magnitude. In this manner intriguing questions, such as why some crystals bend with an applied force while others break, and why one polymorph of a drug exhibits exceptional tabletability compared to others, can be addressed in terms of...
Paper Details
Title
Energy frameworks: insights into interaction anisotropy and the mechanical properties of molecular crystals
Published Date
Feb 17, 2015
Journal
Volume
51
Issue
18
Pages
3735 - 3738
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