A cluster is an aggregate of bound atoms or molecules, intermediate in size between a
molecule and a bulk solid. Clusters of a variety of molecules are receiving increasing …

Understanding the behaviour of liquid ammonia is subjected to understanding the hydrogen
bond networks in ammonia clusters as well as their interactions. In comparison to water …

A thorough exploration of the molecular basis for hydrophobicity with a comprehensive set of
theoretical tools and an extensive set of organic solvent S/water binary systems is discussed …

We report in this work the absolute solvation enthalpies and the absolute solvation free
energies of the proton in methanol at temperatures ranging from 20 to 340 K and an …

The potential energy surfaces (PESs) of the ethanol clusters become increasingly complex
as the cluster size increases. This is mainly due to the fact that there are up to three stable …

A computational study of the water pentamer gas phase conformational space is reported in
this Letter. Forty-four stationary points distributed among 12 structural patterns were located …

The gas-phase geometries, binding energies (BEs), vibrational spectra, and electron density
topological features of methanol (M), water (W), and methanol− water mixed clusters (M m W …

Structures and relative stabilities of neutral acetonitrile clusters up to decamer have been
investigated. We used the ABCluster code to thoroughly explore the potential energy …

In this paper we report the geometries and properties of 24 structural isomers located on the
MP2/6-311++ g** potential energy surface of the water hexamer. At least 15 structural …

A stochastic search of the potential energy surface for the formic acid dimers results in 21
well-defined minima. A number of structures are reported here for the first time, others have …