Author(s): Vercillo S; Rao S; Ragetlie R; Vansteenkiste J;
This article applies feminist critiques to investigate how agri-food and nutritional development policy and interventions address gender inequality. Based on the analysis presented of global policies and examples of project experiences from Haiti, Benin, Ghana, and Tanzania, we find that the widespread emphasis on gender equality in policy and practice ge ...
Article GUID: 37361474
Author(s): Jenner AL; Aogo RA; Alfonso S; Crowe V; Smith AP; Morel PA; Davis CL; Smith AM; Craig M;
To understand the diversity of immune responses to SARS-CoV-2 and distinguish features that predispose individuals to severe COVID-19, we developed a mechanistic, within-host mathematical model and virtual patient cohort. Our results indicate that virtual patients with low production rates of infected cell derived IFN subsequently experienced highly infla ...
Article GUID: 33442689
Author(s): Abkar L; Aghili Mehrizi A; Jafari M; Beck SE; Ghassemi A; Van Loosdrecht MCM;
Reverse osmosis (RO) systems offer a viable solution for treating brackish water (BW), a common but underutilized water resource. However, the energy-intensive nature of brackish water reverse osmosis (BWRO) systems poses affordability challenges to water supply, necessitating a focus on minimizing their energy consumption to support SDG6's goal of pr ...
Article GUID: 38688362
Author(s): Toubin C; Yeung DY; English AM; Peslherbe GH;
The degradation of S-nitrosothiols (RSNOs) to release NO is believed to be catalyzed by CuI ions, but the mechanism remains unclear. Kinetic experiments have shown that decomposition rates vary significantly with the chemical nature of the RSNO considered. On the basis of first-principles calculations, the catalytic role of CuI ion is investigated for the ...
Article GUID: 12475301
Author(s): Qadir K Timerghazin
First-principles molecular dynamics simulations of the excited-state dynamics of I-(H2O)3 have been performed to gain some insight into the general features of the relaxation process of photoexcited I-(H2O)n clusters. The relaxation of excited I-(H2O)3 is characterized by rapid motion of water molecules and slow recoil motion of the iodine atom. Both solv ...
Article GUID: 12914436
Author(s): Robert C Mawhinney
A combination of density-functional theory and natural resonance theory has been used to show that a complete description of the electronic structure of nitrilimines, R(1)CNNR(2), requires four resonance structures (propargylic, allenic, 1,3-dipolar and carbenic); appropriate substituents were shown to enhance the carbene character of nitrilimines to the ...
Article GUID: 15306921
Author(s): Paul G Loncke
Substituent effects and the role of negative hyperconjugation in 1,2-silyl migration and decarbonylation of methoxy(substituted-siloxy)carbenes have been investigated using quantum chemical calculations and natural bond orbital analysis. It has been found that sigma-electron-withdrawing substituents generally lower the barriers for 1,2-silyl migration and ...
Article GUID: 15917909
Author(s): Lei Zhang
Vertical excitation energies for electronic transitions from the ground state to the first two excited states of phenol, mono- and disubstituted methoxyphenols and methyl-substituted phenols have been characterized with the Time-Dependent Density Functional Theory (TD-DFT), the Complete Active Space Self-Consistent Field method (CASSCF) and the Coupled Cl ...
Article GUID: 16313201
Author(s): Denise M Koch
We have investigated the photodissociation dynamics of NaI(H(2)O)(n) [n = 1-4] clusters using the molecular dynamics with quantum transitions method and a quantum mechanics/molecular mechanics description of NaI(H(2)O)(n), which involves a semiempirical valence-bond approach to describe the NaI electronic structure and classical solvent-solvent and solute ...
Article GUID: 16435804
Author(s): Pascal Larrégaray
The unimolecular dissociation dynamics of aluminum clusters following collision with either a rare gas atom or a surface is investigated by classical trajectory simulations with model potentials. Two conformers of Al(6) with very distinct shapes, i.e., the spherical O(h) and planar C(2)(h) clusters, are considered in this work. The initial vibrational ene ...
Article GUID: 16435829
Author(s): Qadir K Timerghazin
High-level ab initio calculations employing the multireference configuration interaction and coupled clusters methods with a correlation-consistent sequence of basis sets have been used to obtain accurate potential energy curves for the complex of the sodium cation with the iodine atom. Potential curves for the first two electronic Lambda-S states have ve ...
Article GUID: 16438589
Author(s): Grygoriy Dolgonos
The potential stabilization of normally unstable C20, the smallest fullerene, via its encapsulation inside a tetraureacalix[4]arene dimer has been analyzed using molecular mechanics calculations with different force fields, the self-consistent-charge density-functional tight-binding with dispersion correction (SCC-DFTB-D) model, and standard density-funct ...
Article GUID: 16869690
