bluuebunny/crossref_metadata_2025_split huggingface dataset:
Turnover Number in Photoinduced Molecular Catalysis of Hydrogen Evolution: a Benchmarking for Catalysts?
Authors: Fortage Jérôme , Collomb Marie‐Noëlle , Costentin Cyrille 
Published: March 2024

AbstractDevelopment of devices for production of H2 using light and a sustainable source of electrons may require the design of molecular systems combining a molecular catalyst and a photosensitizer. Evaluation of the efficiency of hydrogen production is commonly performed in homogeneous solution with a sacrificial electron donor and the report of the maximal turnover number vs catalyst (
). This figure of merit is strongly dependent on deactivation pathways and does not by itself provide a benchmarking for catalysts. In particular, when the photosensitizer degradation is the primary source of limitation, a kinetic model, rationalizing literature data, shows that a decrease of the catalyst concentration leads to an increase of
. It indicates that exceptionally high
obtained at very low catalyst concentration shall not be considered as an indication of an exceptional catalytic system. We advocate for a systematic kinetic analysis in order to get a quantitative measure of the competitive pathways leading to
values and to provide keys for performance improvement.
Improved carrier collection efficiency in CZTS solar cells by Li‐enhanced liquid‐phase‐assisted grain growth
Authors: Yuan Xiaojie , Li Jianjun , Sun Kaiwen , Huang Jialiang , Cui Xin , Wang Ao , Xie Bingqiao , Hoex Bram , Green Martin , Hao Xiaojing 
Published: March 2024

AbstractThe liquid‐phase‐assisted grain growth (LGG) process is a promising strategy to fabricate large‐grain pure sulfide Cu2ZnSnS4 (CZTS) layers that span the absorber thickness and improve the carrier collection efficiency in photovoltaic devices. Li doping is an effective route to promote such LGG process of Cu2ZnSn(S,Se)4 (CZTSSe) as it can provide liquid Li‐Se phase facilitating the growth of large‐grain CZTSSe. However, the detailed function of the added Li in grain growth has rarely been investigated in both CZTS and CZTSSe, as the reported in situ, and pre‐deposition doping strategies usually suffer from substantial Li losses during the spin‐coating process and/or the high‐temperature sulfurization process. Herein, by monitoring the temperature‐dependent Li loss during the sulfurization process, we demonstrate that a small proportion of the added Li can remain at the CZTS film from the early sulfurization stage and provide Li‐S flux to promote the LGG process. An encouraging efficiency of 10.53%, with a remarkably high short‐circuit current density of 22.6 mA/cm2 and open‐circuit voltage of 0.744 V, is achieved by a significantly enlarged grain size of 3 μm with Li addition. This work could enhance the knowledge of employing Li‐S as flux for growing large‐grain chalcogenide absorbers for high performance devices with better carrier transport.
Proteinase K is not essential for marine eDNA metabarcoding
Authors: Timmers Molly A. , Viehl Katherine , Angulo Cameron , Hoban Mykle L. , Toonen Robert J. , Walsh Cameron A. J. , Wishingrad Van , Bowen Brian W. 
Published: March 2024

AbstractProteinase K (ProK) is regarded as an essential ingredient in most DNA extraction protocols for protein‐rich sample types such as tissue, blood, and mucus. However, ProK is expensive and may be unnecessary when samples are protein‐limited, such as environmental DNA (eDNA) from oligotrophic seawater. To investigate this, we filtered seawater through Sterivex cartridges from a mesocosm receiving input from the adjacent coral reef slope at the Hawai‘i Institute of Marine Biology. We tested whether the addition of varying levels of ProK (0 μL, 25 μL, 50 μL, 100 μL, or 150 μL—20 mg/mL stock concentrations) to 1.8 mL of lysis buffer affected DNA yield and the diversity, community composition, and detection of known organisms within the mesocosm community based on zero‐width operational taxonomic units (ZOTUs) obtained from DNA metabarcoding. We found no significant differences in diversity metrics among ProK quantities and dominant ZOTUs were consistent across concentrations. Over 50% of detected ZOTUs were shared among samples and only two ZOTUs were unique to samples of a particular ProK concentration. While the community composition among ProK quantities differed, pairwise community comparisons between quantities were not statistically significant and matched the known species composition of the mesocosm. These results suggest that rare ZOTUs and eDNA patchiness are driving overall community differences as opposed to extraction ingredients. Our data show that ProK is not essential when assessing communities from oligotrophic marine environments using eDNA and that the reduction or elimination of ProK can decrease sample preparation time and costs while maintaining data integrity.
Role of Alkylated 2,6‐bis(tetrazol‐5‐yl)pyridyl Ligands and Iron(II) Salts in Selecting Spin Crossover Complexes
Authors: Mazzoni Rita , Baratti Stefano , Rustichelli Daniel , Stagni Stefano , Fiorini Valentina , Zacchini Stefano , Pinkowicz Dawid , Forni Alessandra , Plaisier Jasper R. , Gigli Lara , Rigamonti Luca 
Published: March 2024

AbstractThe substituents in 2,6‐bis(2‐R‐2H‐tetrazol‐5‐yl)pyridyl neutral ligands R2btp (R=Me, tBu) revealed a prominent effect when reacting with iron(II) salts, in combination with the nature of the anion. According to metal:ligand molar ratio, reaction of R2btp with FeCl2 led to isolate [FeII(R2btp‐κ3N,N’,N”)2](FeIIICl4)2, R=Me (1 a) and tBu (2 a), where the octahedral iron(II) centres bring two tridentate ligands in mer coordination mode, but also [FeII(tBu2btp‐κ3N,N’,N”)(tBu2btp‐κN)2(H2O‐κO)](FeIIICl4)2 (2 b), where one ligand is tridentate, while the other two coordinate the iron(II) through one tetrazolyl nitrogen atom, and the octahedral sphere is completed by one water molecule. In all cases, half of the iron ions are oxidised to iron(III) forming the paramagnetic tetrachloroferrato counterions. Reaction of tBu2btp with Fe(ClO4)2 ⋅ 6H2O led to the octahedral [FeII(tBu2btp‐κ3N,N’,N”)2](ClO4)2 ⋅ 4DCM (4 a ⋅ 4DCM), which shows solvent‐dependent spin crossover behaviour: while 4 a ⋅ 4DCM is blocked in the high spin state, its unsolvated form, 4 a, undergoes spin transition to low spin in two subsequent steps at 206 K, with opening of a 23‐K hysteresis (T1/2↓=194 K, T1/2↑=217 K), and at 136 K (T1/2↓=135 K, T1/2↑=137 K). The magnetic profile changes to an incomplete spin transition when the sample absorbs water molecules yielding 4 a ⋅ 1.5H2O.
Development of a cascaded lattice Boltzmann model for two‐layer shallow water flows
Authors: Di Francesco Silvia , Venturi Sara , Padrone Jessica , Agresta Antonio 
Published: March 2024

SummaryMany environmental phenomena, such as flows in rivers or in coastal region can be characterised by means of the ‘shallow approach’. A multi‐layer scheme allows to extend it to density layered shallow water flows (e.g., gravity currents). Although a variety of models allowing numerical investigation of single and multi‐layer shallow water flows, based on continuum and particle approaches, have been widely discussed, there are still some computational aspects that need further investigation. Focusing on the Lattice Boltzmann models (LBM), available multi‐layer models generally use the standard linear collision operator (CO). In this work we adopt a multi relaxation time (MRT) cascaded collision operator to develop a two‐layered liquid Lattice‐Boltzmann model (CaLB‐2). Specifically, the model solves the shallow water equations, taking into account two separate sets of particle distribution function (PDF), one for each layer, solved separately. Layers are connected through coupling terms, defined as external forces that model the mutual actions between the two layers. The model is validated through comparisons with experimental and numerical results from test cases available in literature. First results are very promising, highlighting a good correspondence between simulation results and literature benchmarks.
Gray matter volume associations in youth with ADHD features of inattention and hyperactivity/impulsivity
Authors: Reimann Gabrielle E. , Jeong Hee Jung , Durham E. Leighton , Archer Camille , Moore Tyler M. , Berhe Fanual , Dupont Randolph M. , Kaczkurkin Antonia N. 
Published: March 2024

AbstractBackgroundPrior research has shown smaller cortical and subcortical gray matter volumes among individuals with attention‐deficit/hyperactivity disorder (ADHD). However, neuroimaging studies often do not differentiate between inattention and hyperactivity/impulsivity, which are distinct core features of ADHD. The present study uses an approach to disentangle overlapping variance to examine the neurostructural heterogeneity of inattention and hyperactivity/impulsivity dimensions.MethodsWe analyzed data from 10,692 9‐ to 10‐year‐old children from the Adolescent Brain Cognitive Development (ABCD) Study. Confirmatory factor analysis was used to derive factors representing inattentive and hyperactive/impulsive traits. We employed structural equation modeling to examine these factors' associations with gray matter volume while controlling for the shared variance between factors.ResultsGreater endorsement of inattentive traits was associated with smaller bilateral caudal anterior cingulate and left parahippocampal volumes. Greater endorsement of hyperactivity/impulsivity traits was associated with smaller bilateral caudate and left parahippocampal volumes. The results were similar when accounting for socioeconomic status, medication, and in‐scanner motion. The magnitude of these findings increased when accounting for overall volume and intracranial volume, supporting a focal effect in our results.ConclusionsInattentive and hyperactivity/impulsivity traits show common volume deficits in regions associated with visuospatial processing and memory while at the same time showing dissociable differences, with inattention showing differences in areas associated with attention and emotion regulation and hyperactivity/impulsivity associated with volume differences in motor activity regions. Uncovering such biological underpinnings within the broader disorder of ADHD allows us to refine our understanding of ADHD presentations.
Canonical‐Cell Tilings and their Atomic Decorations
Authors: Fujita Nobuhisa , Mihalkovič Marek , Henley Christopher L. 
Published: March 2024

AbstractThe canonical cell tiling is a geometrical framework that uses four kinds of basic polyhedra, called the canonical cells, to model the packing of atoms and clusters in icosahedral quasicrystals and related periodic approximants. Over the past three decades, it has become increasingly clear that this framework is the most sensible approach to describe related structures, albeit technically much less tractable than the Ammann‐Kramer‐Neri tiling, which is the simplest icosahedral tiling geometry based on the two Ammann rhombohedra. Geometrical arrangements of cells pose a number of combinatorial problems that cannot be handled using simple linear algebra, making it infeasible to determine structures using the standard six‐dimensional scheme. This up‐to‐date review begins with the motivation, definition, and mathematical facts about the canonical cell tiling. Then the reader is taken through the zoo of concrete structures, from smaller periodic approximants to larger ones, along with an overview of the techniques and heuristics used to study them. The recent discovery of a quasiperiodic canonical cell tiling is also briefly illustrated. The latter half of this review surveys the atomistic modeling of real atomic structures in all the three existing structural families based on the decoration concept of the canonical cell tiling.
The Tsai vs. Bergman Cluster Stability in ZnMgSc 1/1 Periodic Approximant Crystal
Authors: Buganski Ireneusz , Strzalka Radoslaw , Wolny Janusz 
Published: March 2024

AbstractQuasicrystals with icosahedral symmetry can be classified into two main groups: Bergman‐type and Tsai‐type. While these are considered as distinct phases, they share a common feature of being constructed from atomic clusters, either Tsai or Bergman. In this study, we employ Density Functional Theory to perform electronic structure calculations on the Zn84.79Mg0.86Sc14.35 periodic approximant crystal phase. Our investigation involves systematically displacing atoms from Tsai cluster sites to Bergman cluster sites, allowing us to explore modifications in the electronic structure. Our findings reveal that the stability of the phase is influenced by the interaction between Zn‐4p and Sc‐3d orbitals. We observe that the sp‐d hybridization effect may play a more crucial role rather than Hume‐Rothery stabilization, as this observation holds true regardless of the presence or absence of periodic boundary conditions. Notably, the additional atom present in the Tsai structure serves as a significant electron acceptor in low‐energy orbitals. Its absence in Bergman structures results in a composition with fewer atoms possessing high‐energy d orbitals. This discovery provides a rationale for the frequent occurrence of Bergman phases with transition metals or rare earth elements, which occupy less than 10 % of the sites in the structure.
Mitochondrial respiratory supercomplexes of the yeast Saccharomyces cerevisiae
Authors: Eldeeb Mazzen H. , Camacho Lopez Lizeth J. , Fontanesi Flavia 
Published: March 2024

AbstractThe functional and structural relationship among the individual components of the mitochondrial respiratory chain constitutes a central aspect of our understanding of aerobic catabolism. This interplay has been a subject of intense debate for over 50 years. It is well established that individual respiratory enzymes associate into higher‐order structures known as respiratory supercomplexes, which represent the evolutionarily conserved organizing principle of the mitochondrial respiratory chain. In the yeast Saccharomyces cerevisiae, supercomplexes are formed by a complex III homodimer flanked by one or two complex IV monomers, and their high‐resolution structures have been recently elucidated. Despite the wealth of structural information, several proposed supercomplex functions remain speculative and our understanding of their physiological relevance is still limited. Recent advances in the field were made possible by the construction of yeast strains where the association of complex III and IV into supercomplexes is impeded, leading to diminished respiratory capacity and compromised cellular competitive fitness. Here, we discuss the experimental evidence and hypotheses relative to the functional roles of yeast respiratory supercomplexes. Moreover, we review the current models of yeast complex III and IV assembly in the context of supercomplex formation and highlight the data scattered throughout the literature suggesting the existence of cross talk between their biogenetic processes.
Exploring epistemic aspects of engineering for K–12 science and engineering education
Authors: Yesilyurt Ezgi , Deniz Hasan , Kaya Erdogan 
Published: March 2024

AbstractBackgroundSince the advent of the Next Generation Science Standards (NGSS), there has been an increasing focus on engineering in K–12 education. As educators and researchers have gained a better understanding of the nature of engineering in the decade following the release of the NGSS, there are new opportunities for growth and complexity.PurposeThis study used an epistemological approach to seek insights from experts in the science and engineering communities about the prominent aspects of engineering for K–12 education.Design/MethodThis mixed‐methods study employed a three‐round Delphi study and a focus group meeting to elicit experts' opinions on the epistemic aspects of engineering that could shed light on the nature of engineering knowledge and practices. Constructivist grounded theory methodology was used to identify preliminary themes concerning the epistemic aspects of engineering and then to develop main themes by combining relevant themes together.ResultsThe analysis process yielded 21 preliminary themes that reflect key ideas about the engineering knowledge base, engineering design activities, and values and norms of the engineering community. Additionally, the current study identified eight main themes that captured the broader patterns in the data.ConclusionsThe outcome of this study, including the preliminary themes and main themes concerning the epistemic aspects of engineering, could serve as a conceptual tool for establishing and improving students' conceptions of engineering and as a guide for designing and implementing engineering design activities in K–12 education settings.
Satisfaction with service delivery among HIV treatment clients enrolled in differentiated and conventional models of care in South Africa: a baseline survey
Authors: Mokhele Idah , Huber Amy , Rosen Sydney , Kaiser Jeanette L. , Lekodeba Nkgomeleng , Ntjikelane Vinolia , Hendrickson Cheryl , Scott Nancy , Pascoe Sophie 
Published: March 2024

AbstractIntroductionDifferentiated service delivery (DSD) models aim to increase the responsiveness of HIV treatment programmes to the individual needs of antiretroviral therapy (ART) clients to improve treatment outcomes and quality of life. Little is known about how DSD client experiences differ from conventional care.MethodsFrom May to November 2021, we interviewed adult (≥18) ART clients at 21 primary clinics in four districts of South Africa. Participants were enrolled consecutively at routine visits and stratified into four groups: conventional care‐not eligible for DSD (conventional‐not‐eligible); conventional care eligible for but not enrolled in DSD (conventional‐not‐enrolled); facility pickup point DSD model; and external pickup point DSD model. Satisfaction was assessed using questions with 5‐point Likert‐scale responses. Mean scores were categorized as not satisfied (score ≤3) or satisfied (>3). We used logistic regression to assess differences and report crude and adjusted odds ratios (aORs). Qualitative themes were identified through content analysis.ResultsEight hundred and sixty‐seven participants (70% female, median age 39) were surveyed: 24% facility pick‐up points; 27% external pick‐up points; 25% conventional‐not‐eligible; and 24% conventional‐not‐enrolled. Seventy‐four percent of all study participants expressed satisfaction with their HIV care. Those enrolled in DSD models were more likely to be satisfied, with an aOR of 6.24 (95% CI [3.18–12.24]) for external pick‐up point versus conventional‐not‐eligible and an aOR of 3.30 (1.95–5.58) for facility pick‐up point versus conventional‐not‐eligible. Conventional‐not‐enrolled clients were slightly but not significantly more satisfied than conventional‐not‐eligible clients (1.29, 0.85–1.96). Those seeking outside healthcare (crude OR 0.57, 0.41–0.81) or reporting more annual clinic visits (0.52, 0.29–0.93) were less likely to be satisfied. Conventional care participants reporting satisfaction with their current model of care perceived providers as helpful, respectful, and friendly and were satisfied with care despite long queues. DSD model participants emphasized ease and convenience, particularly not having to queue.ConclusionsMost adult ART clients in South Africa were satisfied with their care, but those enrolled in DSD models expressed slightly greater satisfaction than those remaining in conventional care. Efforts should focus on enrolling more eligible patients into DSD models, expanding eligibility criteria to cover a wider client base, and further improving the models’ desirable characteristics.
Intra‐operative duplex ultrasound scanning in renal transplantation: protocol and service requirements
Authors: Thebridge Linda , Fisher Charles , Puttaswamy Vikram , Pollock Carol , Clarke Jillian 
Published: March 2024

AbstractIntra‐operative duplex ultrasound in renal transplantation was first described in 1998 and whilst reported in problematic cases, there are few reports of its routine use and no current published protocols. Since 2013, we have used intra‐operative ultrasound in all renal transplants. The formal protocol used since August 2020 is presented as a reference document for other transplant centres. A Canon Aplio 800 ultrasound system with an i22LH8 hockey‐stick transducer is used to image the renal cortex and major vessels, and an i8CX1 matrix transducer to image the graft during and after fascial closure. These transducers are fully sterilised with Sterrad and no sheathing of transducers is required. The transplant surgeon scans within the sterile field with the sonographer guiding imaging and adjusting machine settings. Ultrasound findings are discussed between team members including any requirement for interventions. Ultrasound is performed at three stages of the operation: Stage 1: after clamp release identifying issues of graft vascularity including otherwise unrecognised major vessel and anastomotic abnormalities. Stage 2: following ureteric implantation identifying compromised perfusion due to graft rotation or vessel kinking. Stage 3: after fascial closure identifying compromised perfusion due to external compression. Post‐operative scanning, including assessment of the collecting system and bladder, is performed routinely on days 1, 3, 7 and 30. The intervention is effective with no early graft losses or peri‐operative vascular thromboses. The requirements for service provision are significant including the availability of additional transducers, and sonographers with expertise in intra‐operative scanning able to attend after‐hours for extended periods.
Precursory signals of summer precipitation over southern Central Asia: Combined effect of April soil moisture and sea surface temperature
Authors: Wei Xinchen , Liu Ge , Nan Sulan , Zhang Ting , Mao Xin , Feng Yuhan , Zhou Yuwei 
Published: March 2024

AbstractThis study investigates the interannual variability of summer precipitation over Central Asia and explores its precursory signals through soil moisture (SM) and sea surface temperature (SST) anomalies. The results reveal that southern Central Asia (SCA) is a crucial SM‐precipitation coupling region where summer precipitation is significantly linked to the preceding April SM in the Turan Plain, between the Caspian Sea and the Tibetan Plateau. The preceding Turan Plain SM (TPSM) anomaly can reflect the ensuing summer SM anomalies in the SCA region due to the persistence of SM. The higher TPSM can stimulate anomalous convective ascent and associated negative geopotential height anomalies over the SCA region, which is favourable for more SCA precipitation (SCAP) during summer. Additionally, Indian and Pacific Ocean SST (IPOS) anomalies can regulate the summer SCAP through ocean and land relay effects. The preceding April can reflect the subsequent summer SST anomalies across the northern Indian Ocean and South China Sea, which trigger a Matsuno‐Gill response and induce anomalous water vapour transport into the SCA region, providing favourable moisture conditions for more SCAP during summer. Apart from such an ocean relay effect, the preceding IPOS can modulate the April TPSM first and then affect the summer SCAP through the land relay effect caused by persistent SM anomalies from April to summer. The combined effect of the preceding TPSM and IPOS on the summer SCAP is more pronounced than the respective effect of either TPSM or IPOS. Incorporating the TPSM signal as a supplementary precursor can enhance the predictive skill of summer SCAP. These findings may provide valuable insights into the reasons and prediction of the variability of summer SCAP.