Influence of the Fiscal System on Income Distribution in Regions and Small Areas: Microsimulated CGE Model for Côte d'Ivoire

The objective of this paper is to examine how a small open economy such as Côte d’Ivoire (CI) can obtain growth-based internal tax resources, and how the tax system affects households and individuals through relative prices. A microsimulated CGE model is used to analyse the effects of an alternative tax system on households by utilizing a survey. It is postulated that the military and political crisis that started in 1999 with the first coup d’etat in Côte d’Ivoire is transitory and that CI has an internal tax policy capacity. This paper indicates that an alternative tax structure can reduce distortion in regional poverty, inequality for households, and in cities and small areas of the country. A model is formulated using Côte d’Ivoire’s 1998-based social accounting matrix and the 1998 population survey of 4,200 households. The main findings of this study are that the post-crisis tax policies envisioned by the government (reducing the tax rate on firms, reducing import taxes and increasing taxes on household income) result in an increase in poverty and inequality at the regional, city and small area levels.

Computational Study of Copper(II) Complexation and Hydrolysis in Aqueous Solutions Using Mixed Cluster/Continuum Models

We use density functional theory (B3LYP) and the COSMO continuum solvent model to characterize the structure and stability of the hydrated Cu(II) complexes [Cu(MeNH_2)(H_2O)_(n−1)]^(2+) and [Cu(OH)_x(H_2O)_(n−x)]^(2−x) (x = 1−3) as a function of metal coordination number (4−6) and cluster size (n = 4−8, 18). The small clusters with n = 4−8 are found to be the most stable in the nearly square-planar four-coordinate configuration, except for [Cu(OH)_3(H_2O)]^−, which is three-coordinate. In the presence of the two full hydration shells (n = 18), however, the five-coordinate square-pyramidal geometry is the most favorable for Cu(MeNH_2)^(2+) (5, 6) and Cu(OH)^+ (5, 4, 6), and the four-coordinate geometry is the most stable for Cu(OH)_2 (4, 5) and Cu(OH)_3^− (4). (Other possible coordination numbers for these complexes in the aqueous phase are shown in parentheses.) A small energetic difference between these structures (0.23−2.65 kcal/mol) suggests that complexes with different coordination numbers may coexist in solution. Using two full hydration shells around the Cu^(2+) ion (18 ligands) gives Gibbs free energies of aqueous reactions that are in excellent agreement with experiment. The mean unsigned error is 0.7 kcal/mol for the three consecutive hydrolysis steps of Cu^(2+) and the complexation of Cu^(2+) with methylamine. Conversely, calculations for the complexes with only one coordination shell (four equatorial ligands) lead to a mean unsigned error that is >6.0 kcal/mol. Thus, the explicit treatment of the first and the second shells is critical for the accurate prediction of structural and thermodynamic properties of Cu(II) species in aqueous solution

PAMAM Dendrimers Undergo pH Responsive Conformational Changes without Swelling

Atomistic molecular dynamics (MD) simulations of a G4-NH2 PAMAM dendrimer were carried out in aqueous solution using explicit water molecules and counterions (with the Dreiding III force field optimized using quantum mechanics). Our simulations predict that the radius of gyration (R_g) of the dendrimer changes little with pH from 21.1 Å at pH 10 (uncharged PAMAM) to 22.1 Å at pH 5 (charged with 126 protons), which agrees quantitatively with recent small angle neutron scattering (SANS) experiments (from 21.4 Å at pH 10 to 21.5 Å at pH 5). Even so we predict a dramatic change in the conformation. The ion pairing in the low pH form leads to a locally compact dense shell with an internal surface area only 37% of the high pH form with a dense core. This transformation from “dense core” at high pH to “dense shell” at low pH could facilitate the encapsulation and release of guest molecules (e.g., drugs) using pH as the trigger, making dendrimers a unique drug delivery vehicle

Evaluation of B3LYP, X3LYP, and M06-class density functionals for predicting the binding energies of neutral, protonated, and deprotonated water clusters

In this paper we assess the accuracy of the B3LYP, X3LYP, and newly developed M06-L, M06-2X, and M06 functionals to predict the binding energies of neutral and charged water clusters including (H_2O)_n, n = 2−8, 20), H_3O+(H_2O_)n, n = 1−6, and OH−(H_2O)_n, n = 1−6. We also compare the predicted energies of two ion hydration and neutralization reactions on the basis of the calculated binding energies. In all cases, we use as benchmarks calculated binding energies of water clusters extrapolated to the complete basis set limit of the second-order Møller−Plesset perturbation theory with the effects of higher order correlation estimated at the coupled-cluster theory with single, double, and perturbative triple excitations in the aug-cc-pVDZ basis set. We rank the accuracy of the functionals on the basis of the mean unsigned error (MUE) between calculated benchmark and density functional theory energies. The corresponding MUE (kcal/mol) for each functional is listed in parentheses. We find that M06-L (0.73) and M06 (0.84) give the most accurate binding energies using very extended basis sets such as aug-cc-pV5Z. For more affordable basis sets, the best methods for predicting the binding energies of water clusters are M06-L/aug-cc-pVTZ (1.24), B3LYP/6-311++G(2d,2p) (1.29), and M06/aug-cc-PVTZ (1.33). M06-L/aug-cc-pVTZ also gives more accurate energies for the neutralization reactions (1.38), whereas B3LYP/6-311++G(2d,2p) gives more accurate energies for the ion hydration reactions (1.69)

Obstetrical complications among adolescent girls at the maternity ward of Ignace Deen National Hospital

Background: The objective of this study was to highlight obstetrical complications that occurred among adolescent girls who delivered at the ward and to identify factors associated with the occurrence of such complications.Methods: This was a prospective study of descriptive and analytical type extending over a period of one year from September 1, 2016 to August 31, 2017 carried out at the maternity ward of Ignace Deen National Hospital at Conakry Teaching Hospital (CHU). It covered a continuous series of 1034 deliveries among adolescent girls.Results: The frequency of childbirth among adolescent girls was 16.7%. The main complications identified were dystocia, severe preeclampsia, eclampsia, retroplacental hematoma, placenta previa, uterine rupture, severe anemia, postpartum hemorrhage and puerperal endometritis. These complications occurred among adolescent girls aged 18 to 19, christian, skin and pelvic bones secondary school or university students. Factors associated with such complications were the marital status (p=0.010), the gestational age (p=0.012), the number of prenatal consultations (p=0.001), the place of prenatal consultation (p=0.001), the reason for admission (p=0.000) and the mode of admission (p=0.000).Conclusions: Childbirth among adolescent girls is frequent in this context; complications are numerous but they are preventable in the vast majority of cases