Quantitative interpretation of stable hydrogen isotope ratios (H/H) in organic compounds is greatly aided by knowledge of the relevant equilibrium fractionation factors (eeq). Previous efforts have combined experimental measurements and hybrid Density Functional Theory (DFT) calculations to accurately predict equilibrium fractionations in linear (acyclic) organic molecules (Wang et al., 2009a,b...

In this work, two clay-based composites are prepared for the adsorptive removal of the chloride ions from aqueous solutions. These composites are characterized through Fourier transform-infrared spectroscopy, scanning electron microscopy, X-ray fluorescence spectroscopy, and X-ray diffraction analysis. The effects of different parameters such as the contact time, amount of adsorbent, chlo...

The molecular structures of Zr[(mu-H)(3)BH](4) and U[(mu-H)(3)BH](4) have been investigated by density functional theory (DFT) calculations and gas electron diffraction (GED). The triply bridged bonding mode of the tetrahydroborate groups in the former is confirmed, but both DFT calculations and GED structure refinements indicate that the BH(4) groups are rotated some 12 degrees away from the o...

The fifth-order two-dimensional (2D) Raman signals have been calculated from the equilibrium and nonequilibrium (finite field) molecular dynamics simulations. The equilibrium method evaluates response functions with equilibrium trajectories, while the nonequilibrium method calculates a molecular polarizability from nonequilibrium trajectories for different pulse configurations and sequences. In...