Water is of fundamental importance for human life and plays an important role in many
biological and chemical systems. Although water is the most abundant compound on earth …

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 …

A density functional theory-based algorithm for periodic and non-periodic ab initio
calculations is presented. This scheme uses pseudopotentials in order to integrate out the …

An understanding of electron-initiated processes in aqueous systems and the subsequent
radical chemistry these processes induce is significant in such diverse fields as waste …

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 …

In this study, transmission FT-IR spectroscopy is used to investigate the adsorption of water
on aluminum oxide surfaces, including both single-crystal and particle surfaces. The FT-IR …

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 …

Non-pairwise-additive or cooperative intermolecular forces may account for up to 25% of the
cohesive energy of bulk-phase water, most of which result from three-body effects. 1 …

Resonant two-photon ionization, ultraviolet hole-burning, and resonant ion-dip infrared
(RIDIR) spectroscopy were used to assign and characterize the hydrogen-bonding topology …

The value of the proton hydration free energy, ΔG hyd (H+), has been quoted in the literature
to be from− 252.6 to− 262.5 kcal/mol. In this article, we present a theoretical model for …