Densities ρ, Speeds of sound u, isentropic compressibilities κ s , intermolecular free lengths L f , specific acoustic impedances Z, relative association R a , intermolecular attraction α, excess molar volumes VE, excess isentropic compressibilities κ s E, excess intermolecular free lengths L f E and excess specific acoustic impedances ZE of acetophenone with ethyl cyanoacetate have been report...

We apply nonlocal density-functional formalism to describe an equilibrium distribution of the waterlike fluid in the asymmetric nanoscale junction presenting an atomic force microscope tip dwelling above an arbitrary surface. The hydrogen bonding dominating in intermolecular attraction is modeled as a square-well potential with two adjustable parameters (energy and length) characterizing well's...

High-level ab initio calculations were carried out to evaluate the interaction between the hydroquinone and benzene molecules. The intermolecular interaction energy was calculated using the Møller-Plesset second-order perturbation theory at the complete basis set limit and also at the coupled cluster theory with single, double, and perturbatively triple excitations. The calculated binding energ...

It is now well known that details in the intermolecular potential can significantly affect the qualitative features of a phase diagram where temperature is plotted against density for the coexistence curves among fluid and solid phases. While previous calculations of phase diagrams have assumed a time-invariant potential function, this report concerns the phase diagram for “breathing” molecules...

Aqueous solutions of 1,2-pentanediol, 1,5-pentanediol, 1,2-hexanediol and 1,6hexanediol have been studied by small-angle neutron scattering over a wide range of concentrations and temperatures. The structure of the solutions on the mesoscopic length scale, corresponding to the intermolecular distances, was analysed with the help of the Kirkwood–Buff formalism. 1,2-Hexanediol solutions exhibited...

mp2 calculations with cc-pvtz basis set were used to analyze intermolecular interactions in f3cx···yli···nccn and f3cx···nccn···liy triads (x = cl, br; y = cn, nc) which are connected via halogen and lithium bonds. those complexes with the role of liy as halogen acceptor and lithium donor show cooperativity with energy values ranging between -1.97 and -2.92 kj mol-1. those complexes with simult...

The generally observed higher hole mobility relative to electron mobility in conjugated polymers is explained with the defects and adsorbed molecular oxygen. Adsorption of the extrinsic molecular oxygen leads to that electrons are bound more tightly than holes by the traps in the originally symmetric electronic system. Hence, the mobility imbalance emerges from the asymmetric binding energies. ...