How strong are H-bonds at the fully hydroxylated silica surfaces? Insights from the B3LYP electron density topological analysis
Author:
Publisher
Springer Science and Business Media LLC
Subject
Physical and Theoretical Chemistry,Condensed Matter Physics
Link
http://link.springer.com/article/10.1007/s11224-016-0906-7/fulltext.html
Reference32 articles.
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3. Musso F, Sodupe M, Corno M, Ugliengo P (2009) H-bond features of fully hydroxylated surfaces of crystalline silica polymorphs: a periodic B3LYP study. J Phys Chem C 113(41):17876–17884
4. Musso F, Ugliengo P, Sodupe M (2011) Do H-bond features of silica surfaces affect the H2O and NH3 adsorption? Insights from periodic B3LYP calculations. J Phys Chem A 115(41):11221–11228. doi: 10.1021/Jp203988j
5. Vener MV, Egorova AN, Churakov AV, Tsirelson VG (2012) Intermolecular hydrogen bond energies in crystals evaluated using electron density properties: DFT computations with periodic boundary conditions. J Comp Chem 33(29):2303–2309. doi: 10.1002/jcc.23062
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