The structure of 4-methylphenol (p-cresol) and its binary water cluster have been elucidated by rotationally resolved laser-induced fluorescence spectroscopy. The electronic origins of the monomer and the cluster are split into four sub-bands by the internal rotation of the methyl group and of the hydroxy group in case of the monomer, and the water moiety in case of the cluster. From the rotati...

As the biological activation and oxidation of water takes place at an inorganic cluster of the stoichiometry CaMn4 O5 , manganese oxide is one of the materials of choice in the quest for versatile, earth-abundant water splitting catalysts. To probe basic concepts and aid the design of artificial water-splitting molecular catalysts, a hierarchical modeling strategy was employed that explores clu...

Ab initio molecular dynamics simulations modeling low-energy collisions of a sodium atom with a cluster with more than 30 water molecules are presented. We follow the dynamics of the atom-cluster interaction and the delocalization of the valence electron of sodium together with the changes in the electron binding energy. This electron tends to be shared by the nascent sodium cation and the wate...

The crystal structure of compound (1), [CuCl(phen)(H₂NCH₂COO)]∙4H₂O, reveals an unusual hydrogen-bond water cluster aggregate T6(2)6(2). Four water molecules in (1) form an isolated water cluster, [(H₂O)14]n, resembling a "phenanthro-[1,2]phenanthrene polymer structure shape" along the ac plane. The two face-face parallel [(H₂O)14]n planes are bridged by Cl atoms in [CuCl(phen) (H₂NCH₂COO)] wit...

We present a detailed mechanism for the proton transfer from a protein-bound protonated water cluster to the bulk water directed by protein side chains in the membrane protein bacteriorhodopsin. We use a combined approach of time-resolved Fourier transform infrared spectroscopy, molecular dynamics simulations, and X-ray structure analysis to elucidate the functional role of a hydrogen bond betw...

Low-energy dissociative electron attachment (DEA) to the CF(2)Cl(2) and CF(3)Cl molecules in a water cluster environment is investigated theoretically. Calculations are performed for the water trimer and water hexamer. It is shown that the DEA cross section is strongly enhanced when the attaching molecule is embedded in a water cluster, and that this cross section grows as the number of water m...

The dynamics following charge transfer to solvent from iodide to a water cluster are studied using time-resolved photoelectron imaging of I-(H2O)n and I-(D2O)n clusters with n< or =28. The results show spontaneous conversion, on a time scale of approximately 1 ps, from water cluster anions with surface-bound electrons to structures in which the excess electron is more strongly bound and possibl...

Dropshafts are commonly used in sewers and stormwater channels as energy dissipator systems. Since recent effort has been devoted to characterize dropshaft hydraulics and air-water flow properties, and the present paper develops an analysis of the bubble clustering process using new experimental data collected in a large-size facility. The results highlight some significant patterns in clusters...