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Both first-principles molecular dynamics and theoretical X-ray absorption spectroscopy have been used to investigate the aqueous solvation of cations in 0.5 M MgCl(2), CaCl(2), and NaCl solutions. We focus here on the species-specific effects that Mg(2+), ...
The energy levels of the As-As dimer defect at GaAs/oxide interfaces are accurately determined within a hybrid functional scheme and aligned with respect to the GaAs band gap. An As-As dimer is constructed at a model interface between GaAs and kappa-Al2O3, ...
As the simplest variant of the valence bond (VB) theory, the block-localized wave function (BLW) method defines the intermediate electron-localized state self-consistently at the DFT level and can be used to explore the nature of intermolecular interaction ...
We calculate band-to-band radiative transition rate spectra in pure Ge as functions of applied tensile strain, heavy doping, charge injection density, and temperature. Direct and indirect phonon-assisted transitions are considered. Deformation potential th ...
Solvation dynamics, the process of solvent reorganization upon electronic excitation of a solute, is central to our understanding chemical reactions in liquid phase. Ultrafast optical studies of solvation dynamics have so far been carried out on polyatomic ...
The results of an experimental investigation into the threshold boundary between laminar and disordered pipe flow are presented. Complex features have been uncovered using a highly refined experimental approach where an intermediate periodic state forms an ...
Single metal ion-phospholipid complexes are observed in biphasic electrospray ionization mass spectrometry (BESI-MS) using a dual-channel microsprayer. Such a microsprayer makes it possible to put into contact two immiscible liquids within the Taylor cone. ...
One- and two-photon excitation spectra of sodium atoms on the surface of helium droplets are reported. The spectra are recorded by monitoring the photoionization yield of desorbed atoms as function of excitation frequency. The excitation spectra involving ...
The kinetics and oxidation products (OPs) of tramadol (TRA), an opioid, were investigated for its oxidation with ferrate (Fe(VI)) and ozone (O-3). The kinetics could be explained by the speciation of the tertiary amine moiety of TRA, with apparent second-o ...
3d metal K-shell X-ray absorption spectra of perovskites with the composition La1-xCaxCoO3-delta (x=0, 0.2, 0.4, 0.5, 0.6, 0.8), La1-xSrxCoO3-delta (x=0, 0.1, 0.2, 0.3, 0.4, 0.5) and La1-xSrxFeO3-delta (x=0, 0.2, 0.4, 0.5, 0.6, 0.8) are compared on the bas ...