How strong are H-bonds at the fully hydroxylated silica surfaces? Insights from the B3LYP electron density topological analysis

CRYSTAL14: A program for theab initioinvestigation of crystalline solids

(2014) Roberto Dovesi et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Adsorption of Nitrogen-Containing Compounds on the (100) α-Quartz Surface: Ab Initio Cluster Approach

(2014) Oksana Tsendra et al.   Journal of Physical Chemistry C

Intermolecular hydrogen bond energies in crystals evaluated using electron density properties: DFT computations with periodic boundary conditions

(2012) M. V. Vener et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Relationships between interaction energy, intermolecular distance and electron density properties in hydrogen bonded complexes under external electric fields

(2011) I. Mata et al.   CHEMICAL PHYSICS LETTERS

Do H-Bond Features of Silica Surfaces Affect the H2O and NH3Adsorption? Insights from Periodic B3LYP Calculations

(2011) Federico Musso et al.   JOURNAL OF PHYSICAL CHEMISTRY A

H-Bond Features of Fully Hydroxylated Surfaces of Crystalline Silica Polymorphs: A Periodic B3LYP Study

(2009) Federico Musso et al.   Journal of Physical Chemistry C

B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals

(2007) Bartolomeo Civalleri et al.   CRYSTENGCOMM