In this review, we report recent progress in the field of supercooled water. Due to its
uniqueness, water presents numerous anomalies with respect to most simple liquids …

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 …

Kohn-Sham density functional theory (DFT) has become established as an indispensable
tool for investigating aqueous systems of all kinds, including those important in chemistry …

Ozone–water complexes O3···(H2O) n (n= 1–4) have been theoretically investigated using
QCISD and CCSD (T) methods along with the 6-311G (2df, 2p), 6-311+ G (2df, 2p), aug-cc …

Radical-closed shell and radical-radical intermolecular interactions are less well-understood
than those between closed shell species. With the objective of gaining additional insight, this …

Many schemes for decomposing quantum-chemical calculations of intermolecular
interaction energies into physically meaningful components can be found in the literature …

Charge-transfer (CT) is an important binding force in the formation of intermolecular
complexes, and there have been a variety of theoretical models proposed to quantify this …

We assess the performance of different dispersion models for several popular density
functionals across a diverse set of noncovalent systems, ranging from the benzene dimer to …

It is well-established that strong electric fields (EFs) can align water dipoles, partially order
the H-bond network of liquid water, and induce water splitting and proton transfers. To …

The stability and distributions of small water clusters generated in a supersonic beam
expansion are interrogated by tunable vacuum ultraviolet (VUV) radiation generated at a …