Garciakahn2045

In this work, we show the advantages of using the Coulomb hole plus screened exchange (COHSEX) approach in the calculation of potential energy surfaces (PES). In particular, we demonstrate that, unlike perturbative GW and partial self-consistent GW approaches, such as eigenvalue self-consistent GW and quasi-particle (QP) self-consistent GW, the COHSEX approach yields smooth PES without irregularities and discontinuities. Moreover, we show that the ground-state PES obtained from the Bethe-Salpeter equation (BSE), within the adiabatic connection fluctuation dissipation theorem, built with QP energies obtained from perturbative COHSEX on top of Hartree-Fock (BSE@COHSEX@HF) yield very accurate results for diatomic molecules close to their equilibrium distance. When self-consistent COHSEX QP energies and orbitals are used to build the BSE equation, the results become independent of the starting point. We show that self-consistency worsens the total energies but improves the equilibrium distances with respect to BSE@COHSEX@HF. This is mainly due to the changes in the screening inside the BSE.The construction of partially protected nonsymmetrical biaryldiols catalyzed by AgBF4 has been achieved. The approach facilitates the formation of two new aryl rings and the introduction of two hydroxyl groups (one free and one TBS-protected) via the o-NQM generation/semipinacol rearrangement cascade, featuring high atom- and step-economy to afford a diverse array of partially protected nonsymmetrical biaryldiols under mild conditions.Solvation thermodynamics is concerned with the evaluation and physical interpretation of solvation free energies. Endpoints DFT provides a framework for computing solvation free energies by combining molecular simulations with a version of the classical density-functional theory of solutions which focuses on ω, the indirect (solvent-mediated) part of the solute-solvent potential of mean force (indirect PMF). The simulations are performed at the endpoints of a hypothetical charging process which transforms the solvent density from the pure liquid state to that of the solution state. The endpoints DFT expression for solvation free energy can be shown to be equivalent to the standard expression for which the key quantity is the direct correlation function, but it has the advantage that the indirect term ω is more focused on the change in solvent-solvent correlations with respect to the pure liquid as the solute is inserted into the solution. In this Perspective, we review recent developments of endpoints DFT, hit both endpoints of the charging process, and we review how it might be employed in future work.Understanding the O2 permeation phenomenon in the ionomer thin film on platinum (Pt) nanoparticles is vital to improve the electrocatalyst performance of proton exchange membrane fuel cells at a low Pt loading. In this study, the ionomer film structure, O2 density distribution, transport fluxes, and permeation routes are investigated for carbon-supported polyhedral Pt nanoparticles (cube and tetrahedron) in the facet, edge, and corner regions. The molecular dynamic simulation takes into account the molecular interactions among the ionomer, Pt nanoparticles, carbon support, and O2 molecules. The results show that a dense ionomer ultrathin layer with a tight arrangement of perfluorosulfonic acid is present on the Pt facets (namely region A). In the ionomer near the Pt edges and corners (namely region B), the structure is less dense due to the weaker Pt attraction, resulting in a higher O2 density than that in region A. O2 fluxes in the different regions show that approximately 90% of O2 molecules reach the Pt cube and tetrahedron nanoparticles via their upper corner and edge regions. In the vicinity of Pt nanoparticles, O2 permeation routes are inferred to penetrating region B to the Pt upper corners or edges instead of region A to the Pt facets.

The objective was to identify the presence of the capacity for reflexive-critical thinking or similar, in Nursing Curricula in Iberian America.

The article gathers the results of one of the objectives of the macro-project developed by the Iberian American Network on Nursing Education Research, titled Strategies to develop reflective and critical thinking in nursing students Iberian America situation. To achieve this, a descriptive and exploratory research was conducted with qualitative approach. An instrument created for this project was used, along with some guiding questions to focus the information.

Eight countries participated (Bolivia, Brazil, Colombia, Ecuador, Spain, Mexico, Peru, and Venezuela), which contributed information from 189 curricular plans. The R&CT was found in the majority of the curricula, although with diverse denominations. Guadecitabine mouse The principal learning strategies used were problem-based learning, group dynamics, reflective reading, clinical practice, and simulation laboratories. The evaluation methods used are the knowledge test, case analysis, and practical exam.

Significant stress exists in the discourse and curricular organization. Incongruences were found and a clear inclination toward the formation of professionals with broad technical skills under a traditional, memory, banking and knowledge accumulation education.

Significant stress exists in the discourse and curricular organization. Incongruences were found and a clear inclination toward the formation of professionals with broad technical skills under a traditional, memory, banking and knowledge accumulation education.

Determine the level of environmental and periauricular noise in preterm babies and identify the sources generating noise in the Neonatal Intensive Care Unit -NICU- of a reference hospital in San Luis Potosí, Mexico.

Cross-sectional and analytic study of the measurement of the level of environmental noise in five critical areas of the NICU, according with the method of measurement of noise from fixed sources by the Mexican Official Norm and periauricular at 20 cm from the preterm patient's pinna. The measurements were carried out during three representative days of a week, morning, evening and nocturnal shifts. A STEREN 400 sound level meter was used with 30 to 130 dB range of measurement and a rate of 0.5 s.

The average level of periauricular noise (64.5±1.91dB) was higher than the environmental noise (63.3±1.74 dB) during the days and shifts evaluated. The principal noise sources were activities carried out by the staff, like the nursing change of shift and conversations by the staff, which raised the level continuously or intermittently, operation of vital support equipment (alarms) and incidences (clashing of baby bottles and moving furnishings) produced sudden rises of noise.