Much interest has been evinced on the properties of weakly bound van der Waals
complexes of π-systems because of their utility in diverse fields (Figure 1). 1-14 Theoretical …

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 …

Extensive ab initio calculations have been performed using the 6-31G (d, p) and 6-311++ G
(2d, 2p) basis sets for several possible structures of water clusters (H2O) n, n= 8− 20. It is …

Hydrogen bonding between water and a series of small organic molecules was examined
via electronic structure calculations. Several computational methods were examined …

The optimal structures and harmonic vibrational frequencies of ring water clusters (H2O) n,
n= 1–6 are computed using density functional theory (DFT). The exchange functionals of …

We gauge the importance of self-interaction errors in density functional approximations
(DFAs) for the case of water clusters. To this end, we used the Fermi–Löwdin orbital self …

Density functional and continuum dielectric theories have been combined to calculate
molecular properties such as hydration enthalpies, redox potentials, and absolute p K a …

The correlation of various properties of water clusters (H 2 O) n= 1–10 to the cluster size has
been investigated using extensive ab initio calculations. Since the transition from two …

We present the parametrization of a new polarizable model for water based on Thole's
method [Chem. Phys. 59, 341 (1981)] for predicting molecular polarizabilities using smeared …

Second order Møller–Plesset perturbation theory at the complete basis set limit and diffusion
quantum Monte Carlo are used to examine several low energy isomers of the water …