Controlling Charge Carrier Dynamics in Porphyrin Nanorings by Optically Active Templates.

Understanding the dynamics of photogenerated charge carriers is essential for enhancing the performance of solar and optoelectronic devices. Using atomistic quantum dynamics simulations, we demonstrate that a short π-conjugated optically active template can be used to control hot carrier relaxation, charge carrier separation, and carrier recombination in light-harvesting porphyrin nanorings. Relaxation of hot holes is slowed by 60% with an optically active template compared to that with an analogous optically inactive template.

Wavy Two-Dimensional Conjugated Metal-Organic Framework with Metallic Charge Transport.

Two-dimensional conjugated metal-organic frameworks (2D c-MOFs) have emerged as a new class of crystalline layered conducting materials that hold significant promise for applications in electronics and spintronics. However, current 2D c-MOFs are mainly made from organic planar ligands, whereas layered 2D c-MOFs constructed by curved or twisted ligands featuring novel orbital structures and electronic states remain less developed. Herein, we report a Cu-catecholate wavy 2D c-MOF (Cu(HFcHBC)) based on a fluorinated core-twisted contorted hexahydroxy-hexa-cata-hexabenzocoronene (HFcHBC) ligand.

Artificial intelligence for prediction of biological activities and generation of molecular hits using stereochemical information.

In this work, we develop a method for generating targeted hit compounds by applying deep reinforcement learning and attention mechanisms to predict binding affinity against a biological target while considering stereochemical information. The novelty of this work is a deep model Predictor that can establish the relationship between chemical structures and their corresponding [Formula: see text] values. We thoroughly study the effect of different molecular descriptors such as ECFP4, ECFP6, SMILES and RDKFingerprint.

Contributions of one hypothetical model of predictive relationships between psychological skills and emotional intelligence in university student-athletes: A cross-sectional study.

Psychological skills are considered in sport psychology as indispensable capabilities to analyze the athlete's own vision of his or her own personality. These skills encompass self-confidence, positive and negative coping control, attentional control, visual-imaginative control, motivational level, and attitudinal control. The significance of this research lies in demonstrating the relationship established between each of the dimensions of emotional intelligence and the constituent skills of the personality.

Exploring the Potential of Pure Germanium Kesterite for a 2T Kesterite/Silicon Tandem Solar Cell: A Simulation Study.

Recently, the development of tandem devices has become one of the main strategies for further improving the efficiency of photovoltaic modules. In this regard, combining well-established Si technology with thin film technology is one of the most promising approaches. However, this imposes several limitations on such thin film technology, such as low prices, the absence of scarce or toxic elements, the possibility to tune optical properties and long lifetime stability.

Empowering frail older adults: multicomponent elastic-band exercises and BCAA supplementation unleash physical health and preserve haematological biomarkers.

The effectiveness of Branched Chain Amino Acids (BCAAs) supplementation on enhancing exercise performance in both young and older adults remains a topic of debate. Recent research suggests that BCAAs combined with regular exercise might have an impact on human erythropoiesis, blood dynamics, and iron homeostasis. Given the increasing longevity of the global population, it is crucial to investigate the potential benefits of BCAA supplementation and regular exercise as non-pharmacological interventions for improving the overall health of frail older adults.

Decentralized approach toward organic pollutants removal using UV radiation in combination with HO-based electrochemical water technologies.

The current literature lacks a comprehensive discussion on the trade-off between pollutant degradation/mineralization and treatment time costs in utilizing UV light in combination with HO-based electrochemical advanced oxidation processes (EAOPs). The present study sheds light on the benefits of using the photoelectro-Fenton (PEF) process with UVA or UVC for methylparaben (MetP) degradation in real drinking water. Although light boosts the photodegradation of refractory Fe(III) complexes and the photolysis of HO (with UVC only), the energy-intensive nature of light-based treatments is acknowledged.

Improved Electrocatalytic Activity and Stability by Single Iridium Atoms on Iron-based Layered Double Hydroxides for Oxygen Evolution.

Full understanding to the origin of the catalytic performance of a supported nanocatalyst from the points of view of both the active component and support is significant for the achievement of high performance. Herein, based on a model electrocatalyst of single-iridium-atom-doped iron (Fe)-based layered double hydroxides (LDH) for oxygen evolution reaction (OER), we reveal the first completed origin of the catalytic performance of such supported nanocatalysts. Specially, besides the activity enhancement of Ir sites by LDH support, the stability of surface Fe sites is enhanced by doped Ir sites: DFT calculation shows that the Ir sites can reduce the activity and enhance the stability of the nearby Fe sites; while further finite element simulations indicate, the stability enhancement of distant Fe sites could be attributed to the much low concentration of OER reactant (hydroxyl ions, OH ) around them induced by the much fast consumption of OH on highly active Ir sites.

FSM-DDTR: End-to-end feedback strategy for multi-objective De Novo drug design using transformers.

The design of compounds that target specific biological functions with relevant selectivity is critical in the context of drug discovery, especially due to the polypharmacological nature of most existing drug molecules. In recent years, in silico-based methods combined with deep learning have shown promising results in the de novo drug design challenge, leading to potential leads for biologically interesting targets. However, several of these methods overlook the importance of certain properties, such as validity rate and target selectivity, or simplify the generative process by neglecting the multi-objective nature of the pharmacological space.

Proof of evidence of changes in global terrestrial biomes using historic and recent NDVI time series.

Climate change affects plant dynamics and functioning of terrestrial ecosystems. This study aims to investigate temporal changes in global vegetation coverage and biomes during the past three decades. We compared historic annual NDVI time series (1982, 1983, 1984 and 1985) with recent ones (2015, 2016, 2017 and 2018), captured from NOAA-AVHRR satellite observations.

Intrinsic Motivation: Knowledge, Achievement, and Experimentation in Sports Science Students-Relations with Emotional Intelligence.

In this paper, we have focused on the Self-Determination Theory, paying special attention to intrinsic motivation, which is understood as the motivation that leads the subject to perform a task without the expectation of obtaining an external reward. In the field of sport, motivation is one of the most studied variables and one of the most researched, since it is closely related to the reasons that lead the athletes to start, maintain, and abandon sports practice. The main objective of this study is to analyze the relationship between intrinsic motivation (IM) and emotional intelligence from the theoretical contributions of the Self-Determination Theory.

Performance assessment of a triple-junction solar cell with 1.0 eV GaAsBi absorber.

Group III-V semiconductor multi-junction solar cells are widely used in concentrated-sun and space photovoltaic applications due to their unsurpassed power conversion efficiency and radiation hardness. To further increase the efficiency, new device architectures rely on better bandgap combinations over the mature GaInP/InGaAs/Ge technology, with Ge preferably replaced by a 1.0 eV subcell.

Plasmonic Resonant Intercluster Coulombic Decay.

Light-induced energy confinement in nanoclusters via plasmon excitations influences applications in nanophotonics, photocatalysis, and the design of controlled slow electron sources. The resonant decay of these excitations through the cluster's ionization continuum provides a unique probe of the collective electronic behavior. However, the transfer of a part of this decay amplitude to the continuum of a second conjugated cluster may offer control and efficacy in sharing the energy nonlocally to instigate remote collective events.

Machine Learning Enhanced DFTB Method for Periodic Systems: Learning from Electronic Density of States.

Density functional tight binding (DFTB) is an approximate density functional based quantum chemical simulation method with low computational cost. In order to increase its accuracy, we have introduced a machine learning algorithm to optimize several parameters of the DFTB method, concentrating on solids with defects. The backpropagation algorithm was used to reduce the error between DFTB and DFT results with respect to the training data set and to obtain adjusted DFTB Hamiltonian and overlap matrix elements.

Ultrafast Laser Control of Antiferromagnetic-Ferrimagnetic Switching in Two-Dimensional Ferromagnetic Semiconductor Heterostructures.

Realizing ultrafast control of magnetization switching is of crucial importance for information processing and recording technology. Here, we explore the laser-induced spin electron excitation and relaxation dynamics processes of CrCl/CrBr heterostructures with antiparallel (AP) and parallel (P) systems. Although an ultrafast demagnetization of CrCl and CrBr layers occurs in both AP and P systems, the overall magnetic order of the heterostructure remains unchanged due to the laser-induced equivalent interlayer spin electron excitation.

Development of Smart Clothing to Prevent Pressure Injuries in Bedridden Persons and/or with Severely Impaired Mobility: 4NoPressure Research Protocol.

Pressure injuries (PIs) are a major public health problem and can be used as quality-of-care indicators. An incipient development in the field of medical devices takes the form of Smart Health Textiles, which can possess innovative properties such as thermoregulation, sensing, and antibacterial control. This protocol aims to describe the process for the development of a new type of smart clothing for individuals with reduced mobility and/or who are bedridden in order to prevent PIs.

Boosting the photoelectrochemical performance of bismuth vanadate photoanode through homojunction construction.

The photoelectrochemical (PEC) performance of bismuth vanadate (BiVO) suffers from sluggish charge mobility and substantial charge recombination losses due to its intrinsic defect. To rectify the problem, we developed a novel approach to prepare an n-n type II BVO-BVO homojunction with staggered band alignment. This architecture involves a built-in electric field that facilitating the electron-hole separation at the BVO/BVO interface.

Genomics comparisons of three chromosome-level mudskipper genome assemblies reveal molecular clues for water-to-land evolution and adaptation.

Introduction: Mudskippers are a large group of amphibious fishes that have developed many morphological and physiological capacities to live on land. Genomics comparisons of chromosome-level genome assemblies of three representative mudskippers, Boleophthalmus pectinirostris (BP), Periophthalmus magnuspinnatus (PM) and P. modestus (PMO), may be able to provide novel insights into the water-to-land evolution and adaptation.

Molecular dynamics study of plasmon-mediated chemical transformations.

Heterogeneous catalysis of adsorbates on metallic surfaces mediated by plasmons has potential high photoelectric conversion efficiency and controllable reaction selectivity. Theoretical modeling of dynamical reaction processes enables in-depth analyses complementing experimental investigations. Especially for plasmon-mediated chemical transformations, light absorption, photoelectric conversion, electron-electron scattering, and electron-phonon coupling occur simultaneously on different timescales, making it very challenging to delineate the complex interplay of different factors.

A Novel Approach for Design and Manufacturing of Curvature-Featuring Scaffolds for Osteochondral Repair.

Osteochondral (OC) defects affect both articular cartilage and the underlying subchondral bone. Due to limitations in the cartilage tissue's self-healing capabilities, OC defects exhibit a degenerative progression to which current therapies have not yet found a suitable long-term solution. Tissue engineering (TE) strategies aim to fabricate tissue substitutes that recreate natural tissue features to offer better alternatives to the existing inefficient treatments.

Enabling circular economy by N-recovery: Electrocatalytic reduction of nitrate with cobalt hydroxide nanocomposites on copper foam treating low conductivity groundwater effluents.

Fertilizers play a vital role in the food-energy-water nexus. The traditional method of artificial nitrogen fixation to produce ammonia is a high-energy intensive centralized process that has caused an imbalance of the N-cycle due to the release of N-species to water. Electrocatalytic nitrate reduction (ENR) to ammonia is a promising N-resource recovery alternative that can enable the circular reuse of ammonia in decentralized settings.

Landmark-based analysis of speech differentiates conversational from clear speech in speakers with muscle tension dysphonia.

This study evaluated the feasibility of differentiating conversational and clear speech produced by individuals with muscle tension dysphonia (MTD) using landmark-based analysis of speech (LMBAS). Thirty-four adult speakers with MTD recorded conversational and clear speech, with 27 of them able to produce clear speech. The recordings of these individuals were analyzed with the open-source LMBAS program, SpeechMark®, matlab Toolbox version 1.

Cancer Models on Chip: Paving the Way to Large-Scale Trial Applications.

Cancer kills millions of individuals every year all over the world (Global Cancer Observatory). The physiological and biomechanical processes underlying the tumor are still poorly understood, hindering researchers from creating new, effective therapies. Inconsistent results of preclinical research, in vivo testing, and clinical trials decrease drug approval rates.

Effects of Freezing Time on Degradation of Durian ( Murr.) Fruit's Attributes During the Frozen Storage.

Freeze-process has been applied in preserving many fresh horticultural commodities addressed to the medium-distancing distribution. In this study, effect of freezing process and storage time on durian's attributes degradation was observed. 100 durian fruits were treated with two-level combinations of freezing process.

Insight into the Molecular Mechanism for Enhanced Longevity of Supramolecular Vesicular Photocatalysts.

Supramolecular self-assembly is a promising strategy for stabilizing the photo-sensitive components in photocatalysis. However, the underlying correlation between the enhanced photostability and supramolecular structure at the molecular level has not yet been fully understood. Herein, we develop a biomimetic vesicular membrane-based polyporphyrin photocatalyst exhibiting excellent photocatalytic stability with at least activity time of 240 h in hydrogen generation.