Photoelectron spectra of large size selected water cluster anions (H2O)n– (n = 100–1100) have been measured at a low temperature (80 K). An extensive peak analysis has conducted in order to determine average and isomer-resolved vertical detachment energies (VDE) the hydrated electron. This allows us, combination with reevaluated data previously reported results on small- medium-sized ( J. Chem....

The electronic relaxation dynamics of water cluster anions, (H(2)O)(n)(-), have been studied with time-resolved photoelectron imaging. In this investigation, the excess electron was excited through the p<--s transition with an ultrafast laser pulse, with subsequent electronic evolution monitored by photodetachment. All excited-state lifetimes exhibit a significant isotope effect (tau(D)2(O)/tau...

Relatively efficient and precise quantum molecular dynamics simulations were performed to gain fundamental insights into the mechanisms for the primary detonation process of water under shock wave loading using self-consistent charge density-functional tight binding (SCC-DFTB) calculations combined with the multiscale shock technique (MSST) as well as DFTB+ program conjunct with MSST. We observ...

Multivariate statistical techniques such as cluster analysis, multidimensional scaling and principal component analysis were applied to evaluate the temporal and spatial variations in water quality data set generated for two years (2008-2010) from six monitoring stations of Veli-Akkulam Lake and compared with a regional reference lake Vellayani of south India. Seasonal variations of 14 differen...

The interaction of a water molecule with the (100) surface of MgO as described by cluster models is studied using MP2, coupled MP2 (MP2C) and symmetry-adapted perturbation theory (SAPT) methods. In addition, diffusion Monte Carlo (DMC) results are presented for several slab models as well as for the smallest, 2X2 cluster model. For the 2X2 model it is found that the MP2C, DMC, and CCSD(T) metho...

Cluster analysis is presented as a technique for analyzing the conservation and chemistry of water sites from independent protein structures, and applied to thrombin, trypsin, and bovine pancreatic trypsin inhibitor (BPTI) to locate shared water sites, as well as those contributing to specificity. When several protein structures are superimposed, complete linkage cluster analysis provides an ob...

The cluster morphology in a water-swollen Na®on per ̄uorinated membrane is studied using a micromechanics approach. The cluster size is determined from the minimization of the free energy as a function of the equivalent weight of Na®on, the volume fraction of water, and the temperature, taking into account the electrostatic dipole interaction energy, the elastic polymer chain reorganization ener...