Mechanistic insights into water-stabilized dye-neurotransmitter intermolecular complexes in zeolite channels.

Dye-zeolite nanomaterials are promising candidates for neurotransmitter detection, however, their sensing mechanism has remained speculative. Using molecular dynamics (AIMD) simulations, we demonstrate that water molecules play a critical role in stabilizing complexes formed between the dicationic dye and cationic neurotransmitters within the zeolite framework. This interaction exhibits binding motifs akin to those in protein-ligand complexes rather than conventional host-guest systems.

Impact of -OH surface defects on the electronic and structural properties of nickel oxide thin films.

Nickel oxide-based thin films and nanomaterials are a current focus of intense research efforts due to the broad range of end uses in a variety of applications. While the chemico-physical properties of bulk NiO crystals, characterized by a wide band gap (4.0-4.

On the Fragmentation of Ni(II) β-Diketonate-Diamine Complexes as Molecular Precursors for NiO Films: A Theoretical and Experimental Investigation.

NiO-based nanomaterials have attracted considerable interest for different applications, which have stimulated the implementation of various synthetic approaches aimed at modulating their chemico-physical properties. In this regard, their bottom-up preparation starting from suitable precursors plays an important role, although a molecular-level insight into their reactivity remains an open issue to be properly tackled. In the present study, we focused on the fragmentation of Ni(II) diketonate-diamine adducts, of interest as vapor-phase precursors for Ni(II) oxide systems, by combining electrospray ionization mass spectrometry (ESI-MS) with multiple collisional experiments (ESI-MS) and theoretical calculations.

Functional fitness, lifestyle and demographic factors as predictors of perceived physical and mental health in older adults: A structural equation model.

Over the past 50 years, socioeconomic development has brought a reduction in birth rates, an increase in life expectancy and consequently in the elderly population. For this reason, there has been an increasing focus on physical and mental health of the elderly, promoting the concept of healthy aging. The aim of this study was to explore the associations between perceived physical and mental health of older adults and a variety of determinants, such as demographic factors, physical functional fitness, physical activity level, adherence to the Mediterranean diet and anthropometric indices, through a structural equation modeling (SEM).

Energy Transfer from Magnetic Iron Oxide Nanoparticles: Implications for Magnetic Hyperthermia.

Magnetic iron oxide nanoparticles (IONPs) have gained momentum in the field of biomedical applications. They can be remotely heated via alternating magnetic fields, and such heat can be transferred from the IONPs to the local environment. However, the microscopic mechanism of heat transfer is still debated.

Knowledge and adherence to the Mediterranean diet in individuals practicing regular amatorial physical activity: a cross-sectional study conducted in the Metropolitan Area of Palermo, Italy.

Introduction: Mediterranean Diet (MD) is a universal model of nutrition that prevents several metabolic, cardiovascular, and oncological diseases. Main objective of the present study was to analyze adherence and knowledge regarding MD principles in a sample of individuals practicing amatorial sports from the Metropolitan Area of Palermo.

Methods: A cross-sectional study was conducted in 10 Sports Centers, between October 2020 and September 2021, through a previously validated anonymous questionnaire structured in five sections including 74 items.

Interplay between coordination sphere engineering and properties of nickel diketonate-diamine complexes as vapor phase precursors for the growth of NiO thin films.

NiO-based films and nanostructured materials have received increasing attention for a variety of technological applications. Among the possible strategies for their fabrication, atomic layer deposition (ALD) and chemical vapor deposition (CVD), featuring manifold advantages of technological interest, represent appealing molecule-to-material routes for which a rational precursor design is a critical step. In this context, the present study is focused on the coordination sphere engineering of three heteroleptic Ni(II) β-diketonate-diamine adducts of general formula [NiLTMEDA] [L = 1,1,1-trifluoro-2,4-pentanedionate (tfa), 2,2-dimethyl-6,6,7,7,8,8,8-heptafluoro-3,5-octanedionate (fod) or 2,2,6,6-tetramethyl-3,5-heptanedionate (thd), and TMEDA = ,,','-tetramethylethylenediamine].

European fitness landscape for children and adolescents: updated reference values, fitness maps and country rankings based on nearly 8 million test results from 34 countries gathered by the FitBack network.

Objectives: (1) To develop reference values for health-related fitness in European children and adolescents aged 6-18 years that are the foundation for the web-based, open-access and multilanguage fitness platform (FitBack); (2) to provide comparisons across European countries.

Methods: This study builds on a previous large fitness reference study in European youth by (1) widening the age demographic, (2) identifying the most recent and representative country-level data and (3) including national data from existing fitness surveillance and monitoring systems. We used the Assessing Levels of PHysical Activity and fitness at population level (ALPHA) test battery as it comprises tests with the highest test-retest reliability, criterion/construct validity and health-related predictive validity: the 20 m shuttle run (cardiorespiratory fitness); handgrip strength and standing long jump (muscular strength); and body height, body mass, body mass index and waist circumference (anthropometry).

Interrelationship Between Age, Gender, and Weight Status on Motor Coordination in Italian Children and Early Adolescents Aged 6-13 Years Old.

Although numerous evidences reported a negative correlation between motor coordination (MC) and overweight/obesity in children and adolescents, the interrelationship between age, gender, and weight status is still debatable. Hence, the aim of this cross-sectional study was to examine the association between MC and weight status according to age and gender across childhood and early adolescence in a large sample of Italian elementary and middle school students. A number of 1961 Italian school students (1,026 boys, 935 girls) was stratified in three consecutive age groups (6-7, 8-10, and 11-13 years) and four weight status categories (underweight, normal weight, overweight, and obese) according to Cole's body mass index (BMI) cut-off points for children.

Facile preparation of a cobalt diamine diketonate adduct as a potential vapor phase precursor for CoOfilms.

Co3O4 thin films and nanosystems are implemented in a broad range of functional systems, including gas sensors, (photo)catalysts, and electrochemical devices for energy applications. In this regard, chemical vapor deposition (CVD) is a promising route for the fabrication of high-quality films in which the precursor choice plays a key role in the process development. In this work, a heteroleptic cobalt complex bearing fluorinated diketonate ligands along with a diamine moiety [Co(tfa)2·TMEDA; tfa = 1,1,1-trifluoro-2,4-pentanedionate and TMEDA = N,N,N',N'-tetramethylethylenediamine] is investigated as a potential Co molecular precursor for the CVD of Co3O4 systems.

The Early Steps of Molecule-to-Material Conversion in Chemical Vapor Deposition (CVD): A Case Study.

Transition metal complexes with β-diketonate and diamine ligands are valuable precursors for chemical vapor deposition (CVD) of metal oxide nanomaterials, but the metal-ligand bond dissociation mechanism on the growth surface is not yet clarified in detail. We address this question by density functional theory (DFT) and ab initio molecular dynamics (AIMD) in combination with the Blue Moon (BM) statistical sampling approach. AIMD simulations of the Zn β-diketonate-diamine complex Zn(hfa)TMEDA (hfa = 1,1,1,5,5,5-hexafluoro-2,4-pentanedionate; TMEDA = ,,,-tetramethylethylenediamine), an amenable precursor for the CVD of ZnO nanosystems, show that rolling diffusion of this precursor at 500 K on a hydroxylated silica slab leads to an octahedral-to-square pyramidal rearrangement of its molecular geometry.

Chemically Induced Mismatch of Rings and Stations in [3]Rotaxanes.

The mechanical interlocking of molecular components can lead to the appearance of novel and unconventional properties and processes, with potential relevance for applications in nanoscience, sensing, catalysis, and materials science. We describe a [3]rotaxane in which the number of recognition sites available on the axle component can be changed by acid-base inputs, encompassing cases in which this number is larger, equal to, or smaller than the number of interlocked macrocycles. These species exhibit very different properties and give rise to a unique network of acid-base reactions that leads to a fine p tuning of chemically equivalent acidic sites.

A post-HF approach to the sunscreen octyl methoxycinnamate.

Octyl methoxycinnamate (2-ethylhexyl 4-methoxycinnamate, OMC) is a commercial sunscreen known as octinoxate with excellent UVB filter properties. However, it is known to undergo a series of photodegradation processes that decrease its effectiveness as a UVB filter. In particular, the trans (E) form-which is considered so far as the most stable isomer-converts to the cis (Z) form under the effect of light.

An Interaction Path of Mothers' and Preschoolers' Food- and Physical Activity-Related Aspects in Disadvantaged Sicilian Urban Areas.

: The relationship between mothers and their children's lifestyle is still unclear, especially in disadvantaged areas. Consequently, the study aims to identify a path explaining the extent to which maternal eating habits and physical activity (PA) level predict food-related aspects, PA practice and Quotient of Gross Motor Development (QGMD) in preschoolers from disadvantaged urban areas. : In this cross-sectional study, a total of 79 dyads of mothers and children were recruited from kindergartens.

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations.

CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is especially aimed at massively parallel and linear-scaling electronic structure methods and state-of-the-art ab initio molecular dynamics simulations. Excellent performance for electronic structure calculations is achieved using novel algorithms implemented for modern high-performance computing systems.

Cognitive and Physical Activity-Related Aspects of Children Associated to the Performance of the Crunning Movement.

The aim of this investigation was to identify possible related factors associated to the performance of the crunning test in European children and adolescents. A total number of 559 children and adolescents (age range 6-14 years) of which 308 boys (55.1%) and 251 girls (44.

Effectiveness of a Physical Education Program on the Motor and Pre-literacy Skills of Preschoolers From the Training-To-Health Project: A Focus on Weight Status.

Many studies reported a positive relationship between motor skills, cognitive functions, and school performance in school-age children; however, little is known in preschool children. The aim of the present study was to demonstrate the effectiveness of a physical education program (PEP) on locomotor, object control skills, and pre-literacy cognitive functions in a wide population of preschoolers and verify whether weight status could influence these abilities. In the context of the Training-to-Health Project, a sample of 1,029 preschoolers was recruited in kindergartens from the urban area of Palermo (Italy).

Percentile values of the standing broad jump in children and adolescents aged 6-18 years old.

The standing broad jump (SBJ) is a valid, reliable and feasible field-based test, which can evaluate explosive strength of the lower limbs and physical fitness. This study aimed to provide normative data for the SBJ for male and female children and adolescents and describe differences in performance between age groups and genders. A total number of 2140 children and adolescents, sampled in seven European nations have been included for analysis.

Precision Molecular Threading/Dethreading.

The general principles guiding the design of molecular machines based on interlocked structures are well known. Nonetheless, the identification of suitable molecular components for a precise tuning of the energetic parameters that determine the mechanical link is still challenging. Indeed, what are the reasons of the "all-or-nothing" effect, which turns a molecular "speed-bump" into a stopper in pseudorotaxane-based architectures? Here we investigate the threading and dethreading processes for a representative class of molecular components, based on symmetric dibenzylammonium axles and dibenzo[24]crown-8 ether, with a joint experimental-computational strategy.

Validity and Internal Consistency of the Preschool-FLAT, a New Tool for the Assessment of Food Literacy in Young Children from the Training-To-Health Project.

Background: The importance of assessing "food literacy" since youth has been highlighted and, to this purpose, valid and consistent instruments are needed. This study aimed to assess the validity and internal consistency of the preschool-FLAT (Food Literacy Assessment Tool).

Methods: 505 children from 21 kindergartens, recruited within the Training-to-Health Project in Palermo (Italy), underwent oral sessions and activities on food-related aspects.

Effects of a Physical Activity Intervention on Physical Fitness of schoolchildren: The Enriched Sport Activity Program.

Physical fitness in youth is a predictor of health in adulthood. The main objective of the present study was to understand if an enriched sport activity program could increase physical fitness in a population of schoolchildren. In a sample of 672 children aged 10.

Food literacy predictors and associations with physical and emergent literacy in pre-schoolers: results from the Training-to-Health Project.

Objective: Food literacy (FL) is a crucial need encompassing basic literacy and fundamental movement skills. The present study aimed to investigate the FL level in pre-schoolers and to evaluate the effect of potential predictors and the associations with gross motor and emergent literacy skills.

Design: Cross-sectional study conducted within the Training-to-Health Project.

The Case of Formic Acid on Anatase TiO (101): Where is the Acid Proton?

Carboxylic-acid adsorption on anatase TiO is a relevant process in many technological applications. Yet, despite several decades of investigations, the acid-proton localization-either on the molecule or on the surface-is still an open issue. By modeling the adsorption of formic acid on top of anatase(101) surfaces, we highlight the formation of a short strong hydrogen bond.

Dietary assessment methods in surveillance systems targeted to adolescents: A review of the literature.

Aims: The present paper aims to identify ongoing multinational surveillance systems (SURSYSs) assessing diet and nutrition targeted to adolescents, including European surveys involving multiple countries and similar initiatives conducted in non-European countries with developed economies, and to describe the dietary assessment methods used.

Data Synthesis: A total of 13 SURSYSs conducted in Europe, USA, Canada, Australia and New Zealand were identified. Dietary assessment methods commonly used include 24-h recalls (24H-Rs) and questionnaires or interviews.