7,189 research outputs found
Are Suburban Firms More Likely to Discriminate Against African Americans?
This paper presents a test of the hypothesis that employers in suburban locations are more likely to discriminate against African Americans than are employers located in central cities. Using a difference-in-difference framework, we compare central-city/suburban differences in racial hiring outcomes for firms where a white person is in charge of hiring (white employers, for short) to similar geographic differences in outcomes for firms where a black person is in charge of hiring (black employers). We find that both suburban black and white employers hire fewer blacks than their central-city counterparts. Moreover, the central-city/suburban hiring gap among black employers is as large as, or larger than, that of white employers. Suburban black employers, however, receive many more applications from blacks and hire more blacks than do white firms in either location.
Ground state properties of heavy alkali halides
We extend previous work on alkali halides by calculations for the heavy-atom
species RbF, RbCl, LiBr, NaBr, KBr, RbBr, LiI, NaI, KI, and RbI. Relativistic
effects are included by means of energy-consistent pseudopotentials,
correlations are treated at the coupled-cluster level. A striking deficiency of
the Hartree-Fock approach are lattice constants deviating by up to 7.5 % from
experimental values which is reduced to a maximum error of 2.4 % by taking into
account electron correlation. Besides, we provide ab-initio data for in-crystal
polarizabilities and van der Waals coefficients.Comment: accepted by Phys. Rev.
First principles study of local electronic and magnetic properties in pure and electron-doped NdCuO
The local electronic structure of Nd2CuO4 is determined from ab-initio
cluster calculations in the framework of density functional theory.
Spin-polarized calculations with different multiplicities enable a detailed
study of the charge and spin density distributions, using clusters that
comprise up to 13 copper atoms in the CuO2plane. Electron doping is simulated
by two different approaches and the resulting changes in the local charge
distribution are studied in detail and compared to the corresponding changes in
hole doped La2CuO4. The electric field gradient (EFG) at the copper nucleus is
investigated in detail and good agreement is found with experimental values. In
particular the drastic reduction of the main component of the EFG in the
electron-doped material with respect to LaCuO4 is explained by a reduction of
the occupancy of the 3d3z^2-r^2 atomic orbital. Furthermore, the chemical
shieldings at the copper nucleus are determined and are compared to results
obtained from NMR measurements. The magnetic hyperfine coupling constants are
determined from the spin density distribution
Correlation effects in ionic crystals: I. The cohesive energy of MgO
High-level quantum-chemical calculations, using the coupled-cluster approach
and extended one-particle basis sets, have been performed for (Mg2+)n (O2-)m
clusters embedded in a Madelung potential. The results of these calculations
are used for setting up an incremental expansion for the correlation energy of
bulk MgO. This way, 96% of the experimental cohesive energy of the MgO crystal
is recovered. It is shown that only 60% of the correlation contribution to the
cohesive energy is of intra-ionic origin, the remaining part being caused by
van der Waals-like inter-ionic excitations.Comment: LaTeX, 20 pages, no figure
THEORETICAL STUDIES OF BILIPROTEIN CHROMOPHORES AND RELATED BILE PIGMENTS BY MOLECULAR ORBITAL AND RAMACHANDRAN TYPE CALCULATIONS
Ramachandran calculations have been used to gain insight into steric hindrance in bile
pigments related to biliprotein chromophores. The high optical activity of denatured phycocyanin, as
compared to phycoerythrin, has been related to the asymmetric substitution at ring A, which shifts the
equilibrium towards the P-helical form of the chromophore. Geometric effects on the electronic structures
and transitions have then been studied by molecular orbital calculations for several conjugation
systems including the chromophores of phycocyanin. phytochrome P,, cations, cation radicals and
tautomeric forms. For these different chromophores some general trends can be deduced. For instance,
for a given change in the gross shape (e.g. either unfolding of the molecule from a cyclic-helical to a fully
extended geometry, or upon out-of-plane twists of the pyrrole ring A) of the molecules under study, the
predicted absorption spectra all change in a simikar way. Nonetheless, there are characteristic distinctions
between the different n-systems, both in the transition energies and the charge distribution, which
can be related to their known differences in spectroscopic properties and their reactivity
Ground-state properties of rutile: electron-correlation effects
Electron-correlation effects on cohesive energy, lattice constant and bulk
compressibility of rutile are calculated using an ab-initio scheme. A
competition between the two groups of partially covalent Ti-O bonds is the
reason that the correlation energy does not change linearly with deviations
from the equilibrium geometry, but is dominated by quadratic terms instead. As
a consequence, the Hartree-Fock lattice constants are close to the experimental
ones, while the compressibility is strongly renormalized by electronic
correlations.Comment: 1 figure to appear in Phys. Rev.
Analysis of the impact of climate change on groundwater related hydrological fluxes: a multi-model approach including different downscaling methods
Climate change related modifications in the spatio-temporal distribution of precipitation and evapotranspiration will have an impact on groundwater resources. This study presents a modelling approach exploiting the advantages of integrated hydrological modelling and a broad climate model basis. We applied the integrated MIKE SHE model on a perialpine, small catchment in northern Switzerland near Zurich. To examine the impact of climate change we forced the hydrological model with data from eight GCM-RCM combinations showing systematic biases which are corrected by three different statistical downscaling methods, not only for precipitation but also for the variables that govern potential evapotranspiration. The downscaling methods are evaluated in a split sample test and the sensitivity of the downscaling procedure on the hydrological fluxes is analyzed. The RCMs resulted in very different projections of potential evapotranspiration and, especially, precipitation. All three downscaling methods reduced the differences between the predictions of the RCMs and all corrected predictions showed no future groundwater stress which can be related to an expected increase in precipitation during winter. It turned out that especially the timing of the precipitation and thus recharge is very important for the future development of the groundwater levels. However, the simulation experiments revealed the weaknesses of the downscaling methods which directly influence the predicted hydrological fluxes, and thus also the predicted groundwater levels. The downscaling process is identified as an important source of uncertainty in hydrological impact studies, which has to be accounted for. Therefore it is strongly recommended to test different downscaling methods by using verification data before applying them to climate model data
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