We present a tight-binding model which goes beyond the traditional two-center approximation and allows the hopping parameters and the repulsive energy to be dependent on the binding environment. Using carbon as an example, we show that the approach improves remarkably the transferability of the tight-binding model. The properties of the higher-coordinated metallic structures are well described ...

The relaxivity of a magnetically responsive Gd complex can be controlled by non-covalent molecular recognition with a water-soluble deep cavitand. Lowered relaxivity is conferred by a self-assembled micellar "off state", and the contrast can be regenerated by addition of a superior guest.

The statistical treatment of resonating covalent bonds in metals, previously applied to hypoelectronic metals, is extended to hyperelectronic metals and to metals with two kinds of bonds. The theory leads to half-integral values of the valence for hyperelectronic metallic elements.

Foods with novel or improved properties can be created by utilizing non-covalent interactions between proteins and polysaccharides. In solution, either attractive or repulsive interactions between proteins and polysaccharides can be used to create microstructures that give foods novel textural and sensory properties. At interfaces, attractive electrostatic interactions can be used to create foo...

Molecules with a defined crescent shape have been generated from the folding or covalent locking of curved structural components connected together via multiple covalent tethers.

We report a synthetic strategy for construction of the first example of organocatalytic covalent organic frameworks via pore surface engineering. The COF catalyst combines a number of striking features, including enhanced activity, broad applicability, good recyclability, and high capability, to perform catalytic transformation under continuous flow conditions.

Avidin-biotin interaction is one of the strongest non-covalent interactions in the nature. Avidin and its analogues have therefore been extensively utilized as probes and affinity matrices for a wide variety of applications in biochemical assays, diagnosis, affinity purification, and drug delivery. Recently, there has been a growing interest in exploring this non-covalent interaction in nanosca...

Most of the halogen bonding receptors for anions described use halogen bonding binding sites solely in the anion recognition process; only a few examples report the study of anion receptors in which the halogen bonding interaction has been used in combination with any other non-covalent interaction. With the aims to extend the knowledge in the behaviour of this kind of mixed receptors, we repor...

We have studied non-covalent functionalization of boron nitride nanotubes (BNNTs) with benzene molecule and with seven other different heterocyclic aromatic rings (furan, thiophene, pyrrole, pyridine, pyrazine, pyrimidine, and pyridazine, respectively). A hybrid density functional theory (DFT) method with the inclusion of dispersion correction is employed. The structural and electronic properti...

A new concept, the strength of bond, and a new form expressing the hardness of covalent and ionic crystals are presented. Hardness is expressed by means of quantities inherently coupled to the atomistic structure of matter, and, therefore, hardness can be determined by first-principles calculations. Good agreement between theory and experiment is observed in the range of 2 orders of magnitude. ...