Dynamic and Nondynamic Electron Correlation Energy Decomposition Based on the Node of the Hartree-Fock Slater Determinant.

Distinguishing between dynamic and nondynamic electron correlation energy is a fundamental concept in quantum chemistry. It can be challenging to make a clear distinction between the two types of correlation energy or to determine their actual contributions in specific cases using wave function theory. This is because both single-reference and multireference methods cover both types of correlation energy to some extent.

Motor-cognitive coupling is impaired in children with mild or severe forms of developmental coordination disorder.

Children with developmental coordination disorder (DCD) show deficits in motor-cognitive coupling. However, it remains unclear whether such deficits depend on the severity of DCD. The aim of this study was to examine cognitive-motor coupling under different levels of inhibitory control in children with severe (s-DCD) or moderate DCD (m-DCD), compared with typically-developing children (TDC).

Elective parotidectomy and neck dissection are not beneficial in cutaneous squamous cell carcinoma of the head.

Objective: Cutaneous Squamous Cell Carcinoma (cSCC), a tumor with a significantly increasing incidence, is mostly diagnosed in the head region, where tumors have a worse prognosis and a higher risk of metastases. The presence of metastases reduces specific five-year survival from 99% to 50%. As the risk of occult metastases does not exceed 10%, elective dissection of the tributary parotid and neck lymph nodes is not recommended.

Label-free detection and mapping of graphene oxide in single HeLa cells based on MCR-Raman spectroscopy.

GO is a 2D nanomaterial that has attracted attention in many industries in recent years, such as the chemical industry, electronics or medicine. Due to its unique properties such as strength, hydrophilicity and large specific surface area with the possibility of functionalization, GO is a particularly attractive material in biomedicine as a candidate for use in targeted drug delivery. In such a case, we need information on whether graphene oxide penetrates into cells and whether we are able to detect and monitor GO in these cells during and also after the treatment to evaluate possible degradation process of GO and its interaction within the cell compartements.

DNA damage and arterial hypertension. A systematic review and meta-analysis.

Oxidative DNA damage markers (8OHdG, comet assay, gammaH2AX) are becoming widely used in clinical cardiology research. To conduct this review of DNA damage in relation to hypertension in humans, we used databases (e.g.

Synthesis and Biological Evaluation of Oxindole Sulfonamide Derivatives as Bruton's Tyrosine Kinase Inhibitors.

Bruton's tyrosine kinase (BTK) is a promising molecular target for several human B-cell-related autoimmune disorders, inflammation, and haematological malignancies. The pathogenic alterations in various cancer tissues depend on mutant BTK for cell proliferation and survival, and BTK is also overexpressed in a range of hematopoietic cells. Due to this, BTK is emerging as a potential drug target to treat various human diseases, and several reversible and irreversible inhibitors have been developed and are being developed.

Current status and future perspectives of oral HPV testing in the diagnosis and monitoring of oropharyngeal cancer. A review.

HPV16 status in oropharyngeal cancer (OPC) is an important prognostic factor. Its determination, based on immunistochemical analysis of p16 oncoprotein requires an invasive biopsy. Thus, alternative methods are being sought.

Effects of the Specific Eye Fixation Training on Fine Visuomotor Coordination in Children with Attention Deficit Hyperactivity Disorder.

This study investigated the effects of quiet eye training (QET) on the neuropsychological functioning and fine motor performance of children with attention deficits. The participant cohort consisted of 106 children with attention deficit hyperactivity disorder (ADHD) between the ages of 8 and 12 years. The children were assigned to either the QET group ( = 54) or the control group ( = 52).

Enterococci Isolated from One-Day-Old Chickens and Their Phenotypic Susceptibility to Antimicrobials in the Czech Republic.

Our study describes the prevalence and spectrum of enterococci isolated from one-day-old chickens in the Czech Republic, their level of antimicrobial resistance, and the occurrence of multiresistance. Over a 24-month period from 1 August 2021 to 31 July 2023, a total of 464 mixed samples of one-day-old chicken organs were examined during routine inspections at 12 randomly selected poultry farms in the Czech Republic. The samples were processed via cultivation methods and suspected strains were confirmed using the MALDI-TOF Mass Spectrometry method.

Climate Change Dependence in Ex Situ Conservation of Wild Medicinal Plants in Crete, Greece.

Over 80% of the global population addresses their primary healthcare needs using traditional medicine based on medicinal plants. Consequently, there's a rising demand for these plants for both household and industrial use at local, regional, national, and international levels. However, wild harvesting has negatively impacted natural ecosystems.

Cyclohexane Oxidative Dehydrogenation on Graphene-Oxide-Supported Cobalt Ferrite Nanohybrids: Effect of Dynamic Nature of Active Sites on Reaction Selectivity.

In this work, we investigated cyclohexane oxidative dehydrogenation (ODH) catalyzed by cobalt ferrite nanoparticles supported on reduced graphene oxide (RGO). We aim to identify the active sites that are specifically responsible for full and partial dehydrogenation using advanced spectroscopic techniques such as X-ray photoelectron emission microscopy (XPEEM) and X-ray photoelectron spectroscopy (XPS) along with kinetic analysis. Spectroscopically, we propose that Fe/T sites could exclusively produce benzene through full cyclohexane dehydrogenation, while kinetic analysis shows that oxygen-derived species (O*) are responsible for partial dehydrogenation to form cyclohexene in a single catalytic sojourn.

Multivariate Independent Component Analysis Identifies Patients in Newborn Screening Equally to Adjusted Reference Ranges.

Newborn screening (NBS) of inborn errors of metabolism (IEMs) is based on the reference ranges established on a healthy newborn population using quantile statistics of molar concentrations of biomarkers and their ratios. The aim of this paper is to investigate whether multivariate independent component analysis (ICA) is a useful tool for the analysis of NBS data, and also to address the structure of the calculated ICA scores. NBS data were obtained from a routine NBS program performed between 2013 and 2022.

Overview of data preprocessing for machine learning applications in human microbiome research.

Although metagenomic sequencing is now the preferred technique to study microbiome-host interactions, analyzing and interpreting microbiome sequencing data presents challenges primarily attributed to the statistical specificities of the data (e.g., sparse, over-dispersed, compositional, inter-variable dependency).

Turing and von Neumann machines: Completing the new mechanism.

Turing (1937) introduces a model of code that is followed by other pioneers of computing machines (such as Flowers 1983, Eckert, Mauchly, Brainerd 1945 and others). One of them is John von Neumann, who defines the concept of optimal code in the context of the conception of EDVAC. He later uses it to build on in his theoretical considerations of the universal constructor (von Neumann 1966).

Single atom catalyst-mediated generation of reactive species in water treatment.

Water is one of the most essential components in the sustainable development goals (SDGs) of the United Nations. With worsening global water scarcity, especially in some developing countries, water reuse is gaining increasing acceptance. A key challenge in water treatment by conventional treatment processes is the difficulty of treating low concentrations of pollutants (micromolar to nanomolar) in the presence of much higher levels of inorganic ions and natural organic matter (NOM) in water (or real water matrices).

The role of perceived autonomy support and fear of failure: A weekly diary study on work-related rumination.

Grounded in self-determination theory, the present study examined the weekly fluctuations in different forms of work-related rumination depending on perceived autonomy support and fear of failure at the workplace. Work-related rumination has three dimensions, affective rumination (negative emotions or affect), problem-solving pondering (thinking over the actions to handle the problems), and psychological detachment (mentally distancing oneself from work during nonwork time). In total, 111 employees (Mage = 34.

ELIXIR and Toxicology: a community in development.

Toxicology has been an active research field for many decades, with academic, industrial and government involvement. Modern omics and computational approaches are changing the field, from merely disease-specific observational models into target-specific predictive models. Traditionally, toxicology has strong links with other fields such as biology, chemistry, pharmacology and medicine.

The Goldilocks Day for healthy adiposity measures among children and adolescents.

Background: The optimal balance of time spent on daily movement behaviors ("The Goldilocks Day") associated with childhood obesity remains unknown.

Objective: To estimate the optimal durations of sleep, sedentary behavior (SB), light physical activity (LPA), and moderate-to-vigorous physical activity (MPVA) associated with excess adiposity in a paediatric population.

Methods: Accelerometer-measured 24-h movement behaviors were obtained from 659 Czech children and adolescents (8-18-year-olds).

New Approaches to Stretched Film Sample Alignment and Data Collection for Vibrational Linear Dichroism.

Rapid measurements of vibrational linear dichroism (VLD) infrared spectra are shown to be possible by using stretched polymer films and an extension of existing instrumentation designed for vibrational circular dichroism spectroscopy. Earlier techniques can be extended using additional inexpensive polymer substrates to record good-quality VLD spectra of a significantly wider range of compounds with comparatively short sample-preparation times. The polymer substrates used, polyethylene and polytetrafluoroethylene, are commonly available and inexpensive, and samples are more easily prepared than that for many earlier stretched-film and crystal studies.

Influence of Citrus Fruit Waste Filler on the Physical Properties of Silicone-Based Composites.

Silicones have been used as protective coatings due to their resistance to hydrolytic degradation and UV (ultraviolet) degradation. There is a growing problem with managing organic waste, which can be used as fillers in composites. This research demonstrated the use of organic waste from citrus peels, including grapefruit, lime, lemon, and orange peels.

A cell-active cyclic peptide targeting the Nrf2/Keap1 protein-protein interaction.

The disruption of the protein-protein interaction (PPI) between Nrf2 and Keap1 is an attractive strategy to counteract the oxidative stress that characterises a variety of severe diseases. Peptides represent a complementary approach to small molecules for the inhibition of this therapeutically important PPI. However, due to their polar nature and the negative net charge required for binding to Keap1, the peptides reported to date exhibit either mid-micromolar activity or are inactive in cells.

Genetic analysis challenges the presence of Ixodes inopinatus in Central Europe: development of a multiplex PCR to distinguish I. inopinatus from I. ricinus.

Background: Ixodes ricinus is an important vector of several pathogens, primarily in Europe. Recently, Ixodes inopinatus was described from Spain, Portugal, and North Africa and then reported from several European countries. In this study, a multiplex polymerase chain reaction (PCR) was developed to distinguish I.

Theoretical Magnetic Relaxation and Spin-Phonon Coupling Study in a Series of Molecular Engineering Designed Bridged Dysprosocenium Analogues.

A detailed computational study of hypothetical sandwich dysprosium double-decker complexes, bridged by various numbers of aliphatic linkers, was performed to evaluate the effect of the structural modifications on their ground-state magnetic sublevels and assess their potential as candidates for single-molecule magnets (SMMs). The molecular structures of seven complexes were optimized using the TPSSh functional, and the electronic structure and magnetic properties were investigated using the complete active space self-consistent field method (CASSCF). Estimates of the magnetic moment blocking barrier () and blocking temperatures () are reported.