Face-Integrated Fukui Function: Understanding Wettability Anisotropy of Molecular Crystals from Density Functional Theory.
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 di...
| Publicado en: | Journal of the American Chemical Society Vol. 127; no. 5; pp. 1364 - 1366 |
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| Autores principales: | , , , |
| Formato: | Artículo |
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American Chemical Society
2/9/2005
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| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=16097908&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 16097908 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 00027863 ACS jtl: Journal of the American Chemical Society issn: 00027863 maglogo: N pubinfo: dt: 2/9/2005 vid: 127 iid: 5 pid: 997 pub: American Chemical Society artinfo: ui: 16097908 10.1021/ja0476009 ppf: 1364 ppct: 2 formats: tig: atl: Face-Integrated Fukui Function: Understanding Wettability Anisotropy of Molecular Crystals from Density Functional Theory. aug: au: Li, Tonglei Liu, Shubin Feng, Shaoxin Aubrey, Clare E. affil: The University of Kentucky. The University of North Carolina. College of Chemistry and Chemical Engineering, Hunan Normal University, Changsha, Hunan 410081, P.R. China. su: Anisotropy Molecular crystals Density functionals Drug development Contact angle Properties of matter sug: subj: Anisotropy Molecular crystals Density functionals Drug development Contact angle Properties of matter ab: 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. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2005 holdings: @attributes: islocal: N |
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