The anisotropic electronic densities of covalently-bonded Group IV–VII atoms frequently give
rise to regions of positive electrostatic potential on the extensions of covalent bonds to these …

The effect of weak intermolecular interactions on the binding affinity between ligand-protein
complexes plays an important role in stabilizing a ligand at the interface of a protein …

The site of the greatest electronic density of the highest occupied molecular orbital (HOMO)
is often taken to be the location of the most energetic electrons in a molecule, and thus the …

A set of 36 pnicogen homo-and heterodimers, R3E··· ER3 and R3E··· E′ R3′, involving
differently substituted group Va elements E= N, P, and As has been investigated at the …

The intrinsic bonding nature of λ 3-iodanes was investigated to determine where its
hypervalent bonds fit along the spectrum between halogen bonding and covalent bonding …

A method for the calculation of the intramolecular hydrogen bond (HB) energy (E HB) by
molecular tailoring approach for hydroxycarbonyl aliphatic compounds has been used for …

A computational study of the intramolecular pnicogen bond in 1, 8-bis-substituted
naphthalene derivatives (ZXH and ZX2 with Z= P, As and X= H, F, Cl, and Br), structurally …

The reactivity of a B3P3-doped hexa-cata-hexabenzocoronene, as a model of
nanographene (B3P3-NG), towards carbon dioxide was studied at the DFT M06-2X/6-311++ …

We report herein a combined structural and theoretical study of a novel hydrogen bond in
which a methyl group, when bound to an electropositive atom E, acts as the acceptor via its …

A simple and universal method for the estimation of the intramolecular hydrogen bond (HB)
energy (E HB) in hydroxycarbonyl aliphatic compounds is proposed by the application of the …