Energetic and structural properties of liquid water have been calculated using molecular
dynamics simulations in order to investigate the effect of different formulations of the van der …

A recent formulation of intermolecular interactions has been adopted to describe the C6H6–
H2O system by combining a few interaction components. The pure electrostatic contribution …

The size-specific influence of alkali metal ions in the gradual transition from cluster
rearrangement to solvation dynamics is investigated by means of molecular dynamics …

The intermolecular potential energy of the C6H6–SH2 and C6H6–NH3 dimers is formulated
as combination of independent electrostatic and nonelectrostatic contributions. The relevant …

The possibility that methane hydrates form in sodium dodecyl sulfate (SDS) water solutions
without the help of micelles formation has been investigated. To asses whether micelles are …

A portable model potential, representing the intermolecular interaction of acetonitrile with
itself and with ions, is proposed. Such model, formulated as a combination of a few effective …

Metalation of bulky tris (2-(piperidin-1-yl-methyl) phenyl) methanol [(C5H10N) CH2C6H4-o]
3COH with (Me3Si) 2NK in Et2O results in a dimeric potassium alkoxide {[(C5H10N) …

Cation–π interactions have long been considered a challenge for molecular modelling and
a shortcoming of most of the commonly used biomolecular force fields. In this article, we …

Various effective components of the intermolecular interaction of water containing
aggregates are examined and their modeling, in terms of the fundamental physical …

The effect of some leading intermolecular interaction components on specific features of
weakly bound clusters involving an aromatic molecule, a closed shell ion, and Ar atoms is …