A functional approach to model intrinsic capacity in ageing trajectories.

The ageing process is a multifaceted phenomenon that affects individuals' physical, cognitive, and psychological well-being over time. To promote healthy ageing, in the mid-2010s, the World Health Organisation introduced the concept of intrinsic capacity (IC) as the set of physical and mental capacities of an individual. These capacities, categorised into five domains, namely cognition, vitality, locomotion, psychological well-being, and sensory, are assessed by healthcare practitioners using the ICOPE guidelines, a laborious and time-consuming task.

Structural and Electronic Properties of Anionic (ThO) ( = 2-4) Clusters.

Thorium dioxide nanomaterials have attracted broad interest due to their catalytic properties and their possible use as fuel in next generation nuclear reactors. Investigation of their chemical and physical properties benefits from exploration of the electronic structure of small cluster units. A joint computational and experimental study is reported herein of the geometric and electronic structure of the neutral and anionic thorium dioxide clusters (ThO), n = 2, 3, 4.

On the Importance of Configuration Search to the Predictivity of Lanthanide Selectivity.

The lanthanide elements are crucial components in numerous technologies, yet their industrial production through liquid-liquid extraction continues to be economically and environmentally costly due to the challenge of separating elements with similar physicochemical properties. While computational ligand screening has shown promise toward discovering efficient extractants, the complexity of constructing chemically sensible 3D structures (often by hand), coupled with the high cost of quantum chemistry calculations, often limits exploration of the vast ligand chemical and conformational space in favor of local exploration around known chemistries. Moreover, metal complexes can have many stable configurations whose differences in energies exceed the small energy differences that determine the extractant selectivity for certain lanthanides.

Unveiling new perspectives about the onset of neurological and cognitive deficits in cerebral malaria: exploring cellular and neurochemical mechanisms.

Cerebral malaria is the most severe and lethal complication caused by infection, leading to critical neurological impairments and long-term cognitive, behavioral, and neurological sequelae in survivors, particularly affecting children under the age of five. Various hypotheses have been proposed to explain the neurological syndrome associated to cerebral malaria condition, including vascular occlusion and sequestration, cytokine storm or inflammatory response, or a combination of these mechanisms and despite extensive research and a growing range of scientific information, the precise pathophysiological mechanism remains poorly understood. In this sense, this review aims to explore the neurological impairment in cerebral malaria and elucidate novel mechanisms to explain the severity of this disease.

MLTB: Enhancing Transferability and Extensibility of Density Functional Tight-Binding Theory with Many-body Interaction Corrections.

We present a hybrid semiempirical density functional tight-binding (DFTB) model with a machine learning neural network potential as a correction to the repulsive term. This hybrid model, termed machine learning tight-binding (MLTB), employs the standard self-consistent charge (SCC) DFTB formalism as a baseline, enhanced by the HIP-NN potential as an effective many-body correction for short-range pairwise repulsive interactions. The MLTB model demonstrates significantly improved transferability and extensibility compared to the SCC-DFTB and HIP-NN models.