Towards rapid computational screening of metal-organic frameworks for carbon dioxide capture: Calculation of framework charges via charge equilibration

Title
Towards rapid computational screening of metal-organic frameworks for carbon dioxide capture: Calculation of framework charges via charge equilibration
Authors
Keywords
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Journal
CHEMICAL ENGINEERING JOURNAL
Volume 171, Issue 3, Pages 775-781
Publisher
Elsevier BV
Online
2010-10-22
DOI
10.1016/j.cej.2010.10.035

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