Intercalation of HF, H2O, and NH3 Clusters within the Bilayers of Graphene and Graphene Oxide: Predictions from Coronene-Based Model Systems. The Journal of Physical Chemistry A 2015, 119 (44) ...

We carried out an extensive survey of wave function and DFT methods to test their accuracy on geometries and dissociation energies of halogen bonds (XB). For that purpose, we built two benchmark sets ...

The bond of the ammonia molecule to the metal clusters can be compared with the pyridine-M n systems. As shown in Figures 1 to 3, the structures with ammonia are quite similar to those with ...

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Adsorption of NH3 molecule on graphene/hexagonal boron nitride heterostructure (G/h-BN) was investigated by applying density functional theory. Structural, electronic and adsorption properties of this ...