Small-area population forecasting in a segregated city using density-functional fluctuation theory.

Policy decisions concerning housing, transportation, and resource allocation would all benefit from accurate small-area population forecasts. However, despite the success of regional-scale migration models, developing neighborhood-scale forecasts remains a challenge due to the complex nature of residential choice. Here, we introduce an innovative approach to this challenge by extending density-functional fluctuation theory (DFFT), a proven approach for modeling group spatial behavior in biological systems, to predict small-area population shifts over time.

Oxygen Reduction Pathway for Spinel Metal Oxides in Alkaline Media: An Experimentally Supported Ab Initio Study.

Precious-metal-free spinel oxide electrocatalysts are promising candidates for catalyzing the oxygen reduction reaction (ORR) in alkaline fuel cells. In this theory-driven study, we use joint density functional theory (JDFT) in tandem with supporting electrochemical measurements to identify a novel theoretical pathway for the ORR on cubic CoO nanoparticle electrocatalysts, which aligns more closely with experimental results than previous models. The new pathway employs the cracked adsorbates *(OH)(O) and *(OH)(OH), which, through hydrogen bonding, induce spectator surface *H.

Fully Ab Initio Approach to Inelastic Atom-Surface Scattering.

We introduce a fully ab initio theory for inelastic scattering of any atom from any surface exciting single phonons, and apply the theory to helium scattering from Nb(100). The key aspect making our approach general is a direct first-principles evaluation of the scattering atom-electron vertex. By correcting misleading results from current state-of-the-art theories, this fully ab initio approach will be critical in guiding and interpreting experiments that adopt next-generation, nondestructive atomic beam scattering.

Description of a single centre cohort of patients with systemic sclerosis from the University Hospital of Buenos Aires and factors associated with lung function deterioration. A retrospective study.

Introduction: Given the paucity of data in Latin America and especially in Argentina regarding the epidemiology of SSc, the prevalence of ILD, its course, and particularly the response to treatment, our objective was to evaluate a cohort of SSc patients evaluated in a single University Hospital in Buenos Aires.

Patients/methods: We included 152 patients with SSc, followed from disease onset to last pulmonary function test and with at least two PFT and up to 30 months between each.

Results: Sixty-one percent had diffuse SSc (DSSc) and 32% limited SSc (LSSc).

Checklist of Orchidaceae from Caquetá, Colombia.

A checklist of Orchidaceae from Caquetá, Colombia is presented here. We recorded 98 genera and 418 species, exceeding a previous inventory by 276 species. The checklist is conservative in the number of genera and species by including only taxa that were fully and reliably identified and that are either linked to a corresponding herbarium voucher, a living collection specimen or a photo taken in the field and published in iNaturalist by one of the authors or a collaborator.