| Sumario: | This article discusses various issues related to understanding the wettability anisotropy of molecular crystals from density functional theory in relation to face integrated Fukui function. For pharmaceuticals, not only does wettability affect the drug development process but also it controls the dissolution and final therapeutic effects. Because wettability is anisotropic, a crystal with different shapes or polymorphs may have its overall wettability greatly changed. Understanding and controlling it are essential in the industry, as well as in basic science research. Wettability is often characterized by the contact angle of a liquid droplet residing on a surface. When a liquid, such as water, is in contact with a crystal, solid-liquid interactions will solely determine the wettability difference among individual surfaces.
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