bluuebunny/crossref_metadata_2025_split huggingface dataset:
Homochiral Dy2 Schiff Base Complexes Based on (R)/(S)‐Chlocyphos: Single‐Molecule Magnet Behaviours, Proton Conductivities and MCD Effects
Authors: Liu Cai‐Ming , Zou Hua‐Hong , Zhang Yi‐Quan , Hao Xiang , Ren Xiao‐Ming 
Published: February 2025

Comprehensive SummaryChiral proton conductive single‐molecule magnets (SMMs) are multifunctional molecular materials that can combine conductor, magnet, and chirality at the nanoscale, but there are still significant challenges to their synthesis. Herein, the hydrazone Schiff base ligand (E)‐N′‐(2‐hydroxybenzylidene)‐3‐aminopyrazine‐2‐carbohydrazide (H2LSchiff) and the homochiral ligands (R)‐(+)‐chlocyphos/ (S)‐(−)‐chlocyphos (R‐HL)/(S‐HL) were chosen to assemble a pair of Dy2 enantiomers [Dy2(R‐L)2(LSchiff)2(DMA)2]·2.5H2O (R‐1) (DMA = N,N‐dimethylacetamide) and [Dy2(S‐L)2(LSchiff)2(DMA)2]·2.5H2O (S‐1) at room temperature. Magnetic investigation indicated that they are field‐induced SMMs, with a Ueff/k value of 42.2 K at 1000 Oe, and there is ferromagnetic coupling within the molecule; these magnetic properties may be explained by the ab initio calculations. The presence of a hydrogen bonding network confers the enantiomers proton conductivities. Moreover, R‐1 and S‐1 show prominent magnetic circular dichroism (MCD) effects at room temperature.
Deuterium Effect on the Morphology of Magnesium Hydroxide Crystallization Process
Authors: Fan Tian‐Bo , Li Qiu‐Tong , Zhang Xin’ai , Jiao Li‐Qiang , Guo Hong‐Fan , Li Xue 
Published: February 2025

AbstractThis work proposes that a change in deuterium content can affect some physical and chemical properties in water, even a change of only the ppm level, which is called the “deuterium effect”. To illustrate the deuterium effect, morphology and mechanism studies are conducted on the crystallization process of the magnesium hydroxide reaction in water with different deuterium contents. Magnesium hydroxide is synthesized via the ammonia method and hydrothermal method, and the results revealed that the particle size and crystal morphology of magnesium hydroxide prepared in deuterium‐depleted water are significantly different from those of magnesium hydroxide prepared in normal water. By determining the solubility of magnesium chloride in water with deuterium content in the range of 40–165 ppm, the effect of deuterium on water activity is demonstrated. As the deuterium content decreased, the trend of the solubility change is the same as that caused by the increase in temperature. The crystallization behavior and growth morphology of magnesium hydroxide are predicted and analyzed at the microscale. The results of this research preliminarily confirmed the existence of the deuterium effect.
Solvation chemistry in liquid electrolytes for rechargeable lithium batteries at low temperatures
Authors: Li Houzhen , Yan Chuncheng , Wang Shuhua 
Published: February 2025

AbstractOver the past few decades, significant advancements have been made in the development of low‐temperature liquid electrolytes for lithium batteries (LBs). Ongoing exploration of liquid electrolytes is crucial for further enhancing the performance of these batteries. Solvation chemistry plays a dominant role in determining the properties of the electrolyte, significantly affecting LBs performance at low temperatures (LTs). This review introduces solvation structures and their impact, discussing how these structures promote fast desolvation processes and contribute to the improvement of battery performance. Additionally, various solvent strategies are highlighted to refine solvation chemistry at LTs, including the use of linear and cyclic ethers/esters, as well as the role of functional groups within these solvents. The review also summarizes the impact of lithium salts containing organic/inorganic anions on solvation chemistry. Characterization techniques for solvent chemistry are discussed, providing a comprehensive analysis that offers valuable insights for developing next‐generation electrolytes to ensure reliable battery performance across a wide temperature range.
Evaluation of Density‐Functional Tight‐Binding Methods for Simulation of Protic Molecular Ion Pairs
Authors: Walker Tyler , Vuong Van‐Quan , Irle Stephan , Ma Jihong 
Published: February 2025

ABSTRACTIn this work, we benchmark the accuracy of the density‐functional tight‐binding (DFTB) method, namely the long‐range corrected second‐order (LC‐DFTB2) and third‐order (DFTB3) models, for predicting energetics of imidazolium‐based ionic liquid (IL) ion pairs. We compare the DFTB models against popular density functionals such as LC‐ωPBE and B3LYP, using ab initio domain‐based local pair‐natural orbital coupled cluster (DLPNO‐CC) energies as reference. Calculations were carried out in the gas phase, as well as in aqueous solution using implicit solvent methods. We find that the LC‐DFTB2 model shows excellent performance in the gas phase and agrees well with reference energies in implicit solvent, often outperforming DFTB3 predictions for complexation energetics. Our study identifies a range of opportunities for use of the LC‐DFTB method and quantifies its sensitivity to protonation states and the types of chemical interactions between ion pairs.
Knee laxity, joint hypermobility, femoral anteversion, hamstring extensibility and navicular drop as risk factors for non‐contact ACL injury in female athletes: A 4.5‐year prospective cohort study
Authors: Pasanen Kati , Seppänen Arttu , Leppänen Mari , Tokola Kari , Järvelä Timo , Vasankari Tommi , Myklebust Grethe , Krosshaug Tron , Parkkari Jari 
Published: February 2025

AbstractPurposeTo investigate whether six selected anatomical variables were associated with non‐contact anterior cruciate ligament (ACL) injury in female team sport athletes.MethodsTwo hundred eighty‐seven female athletes (age 13–38 at baseline) from basketball, floorball, ice hockey and volleyball completed a baseline physical examination, including measurements of anterior‐posterior (AP) knee laxity, knee hyperextension, generalized joint hypermobility, femoral anteversion, hamstring extensibility, and navicular drop. Athletes entered the study either in 2011, 2012 or 2013 and were followed up until the end of 2015. During the follow‐up, all complete and magnetic resonance‐verified ACL injuries were recorded.ResultsTwenty‐three non‐contact ACL injuries were recorded. There were no significant differences in baseline physical examination variables between athletes who sustained ACL injuries and those who did not. However, a side‐to‐side difference in AP knee laxity greater than 2 mm was observed in 20% of the ACL injury group compared to 12% of the non‐injured group, although this difference was not statistically significant.ConclusionsIn this study, AP knee laxity, knee hyperextension, generalized joint hypermobility, femoral anteversion, hamstring extensibility and navicular drop were not associated with increased risk for non‐contact ACL injury in female team sport athletes. This study was powered to detect moderate to strong risk associations; thus, smaller risk associations may not have been identified.Level of EvidenceLevel II.
Nature‐Based Solutions Increase Sowing Success for Mediterranean Grassland Restoration: A First Short‐Term In Situ and Ex Situ Comparison
Authors: Saby Léa , Vidaller Christel , Ramone Hervé , Dutoit Thierry 
Published: February 2025

ABSTRACTActive ecological restoration of Mediterranean semi‐natural grasslands faces challenges such as limited seed dispersal and poor establishment of dominant perennial species. The aim of our study was therefore to test different seedling type along a gradient of nature‐based solutions including a commercial seed mixture with seeds of regional provenance, hay transfer, and seeds from ant refuse piles both harvested in neighboring non‐degraded grassland. The primary objective was to compare these three mixtures ex situ, in a greenhouse, in order to distinguish the effects of each sowing treatment under controlled common conditions with the same experiment conducted in situ across four sites in the Crau Plain (Southern France). Using a set of soil rehabilitation treatments, we compare alluvial quarries backfilled with former grassland or orchard soils, abandoned orchards treated with normal or deep plowing, and the reference grassland. In the short term (6 months), results already differed significantly between in situ and ex situ experiments. Ex situ, the commercial mixture showed significantly higher density than the other treatments and a high species richness. On the other hand, in situ, sowing from hay transfer and ant refuse piles displayed higher species richness, with a composition more similar to the reference grassland, while the commercial mixture remained similar to controls. These results underline the predominant impact of habitat conditions in constrained ecosystems, highlighting the importance of increasing the use of more nature‐based solutions such as hay transfer or ant refuse piles spreading to maximize grassland restoration success.
Plantar Pressure Distribution Patterns During Gait and Functional Mobility in Early‐Stage Knee Osteoarthritis: A Comparative Study
Authors: Sabet Fereshteh , Ebrahimipour Ehsan , Anbarian Mehrdad 
Published: February 2025

ABSTRACTBackgroundKnee osteoarthritis (KOA) is characterised by altered gait mechanics, which can lead to significant functional impairments. This study aims to investigate plantar pressure distribution during walking and assess functional mobility in patients with early‐stage KOA, providing insights for targeted therapeutic interventions.MethodsEighteen women with KOA were matched with 18 healthy controls for this study. We assessed plantar pressure distribution, relative phase durations during the stance phase, and performance on the Timed Up and Go (TUG) test. Independent sample t‐tests were employed to identify group differences, with significance set at p < 0.05.ResultsPatients with KOA exhibited significantly lower maximum plantar pressure in the Toe 1 (p < 0.01), medial heel (p < 0.01), and lateral heel (p < 0.01) regions, while demonstrating higher pressure in the Metatarsal 4 (p < 0.01) and midfoot (p < 0.01) areas. Furthermore, KOA patients spent less time in the initial contact (p = 0.01), foot‐flat (p < 0.01), and forefoot push‐off (p = 0.03) phases but more time in the forefoot plantarflexion phase (p < 0.01). Additionally, KOA patients demonstrated longer TUG times (p < 0.01), indicating reduced functional mobility.ConclusionsEarly‐stage KOA patients display distinct patterns of plantar pressure distribution and impaired functional mobility compared with healthy controls. These findings highlight the necessity for interventions aimed at addressing altered gait mechanics in KOA, which could help mitigate mobility limitations and enhance patient outcomes.
Effect of thermomechanical pulp fibers and clay on the characteristics of high‐ and low‐density polyethylene biocomposites
Authors: Ehman Nanci , Rodríguez‐Fabià Sandra , Andreassen Erik , Persson Anna‐Maria Märta Ruth , Chinga‐Carrasco Gary 
Published: February 2025

AbstractThis study focused on the performance evaluation of clay and thermomechanical pulp (TMP) fiber to reinforce low‐ and high‐density polyethylene (LDPE and HDPE) biocomposites. A 23 factorial experiment was designed using two levels of clay, TMP fibers, and PE as variables. Mechanical properties, thermal behavior, melt flow index, and water absorption were evaluated. In HDPE, the partial replacement of TMP fiber with 10 wt% clay increased the melting point. Clay also reduced the main polymer degradation temperature in both matrices (LDPE and HDPE). The mechanical properties of the samples with 20 wt% fiber and 10 wt% clay were similar to or better than those containing 30 wt% TMP, that is, tensile strength and modulus of 34 and 2700 MPa, compared to 30 and 2400 MPa, respectively. Although the water absorption increased with the addition of TMP fiber and clay, the water absorption of the composite with 20 wt% TMP and 10 wt% clay was relatively low and similar to the biocomposite containing 30 wt% TMP, that is, 1.15 and 1.07% after 30 days, respectively. The comparable properties of biocomposites with 30 wt% TMP and biocomposites with 20 wt% TMP and 10 wt% clay demonstrate the potential of clay to reduce the cost of the final product.Highlights
Clay enhances the tensile modulus and strength, and reduces the color darkening, compared to TMP.
TMP fibers and clay reduce the melt flow index, elongation, and impact toughness.
TMP fibers and clay increase the melting point and reduce the degradation temperature.
Reduction in production costs of biocomposites by adding inorganic clay filler.
Evaluation of Different DFT Functionals and Basis Sets for Predicting Proton Affinity and Gas‐Phase Basicity of Small Organic Molecule MALDI Matrices
Authors: Yan Zhibo , Jiang Chen , Cheng Gang , Qin Lu‐Ping 
Published: February 2025

AbstractBased on density functional theory (DFT), we conducted an in‐depth evaluation of the protonation energies of matrix molecules in matrix‐assisted laser desorption/ionization (MALDI) technology. Various error analysis strategies were employed to explore the discrepancies between theoretical calculations and experimental data. The results showed that, compared to other methods, the M06‐2X functional exhibited lower error and higher linear correlation in predicting the proton affinity and gas‐phase basicity of small organic molecule MALDI matrices, confirming the accuracy and reliability of this functional. Specifically, the mean unsigned error (MUE) for proton affinity under the M06‐2X functional is 2.01, and the MUE for gas‐phase basicity is 2.14. In terms of basis sets, 6–31+G(d,p) performs better than other 3 basis sets. To further validate the reliability of the functional used in molecular structure calculations, the performance of different functionals in predicting the bond length between the amino nitrogen and the adjacent carbon atom in the 4‐nitroaniline (PNA) and 2‐aminobenzoic acid (2‐AA) molecules were compared. The results indicated that most functionals, including M06‐2X, demonstrated good predictive capability.
Binding Affinity and Interaction Mechanism of Chlorhexidine with Lysozyme: Insights from Surface Plasmon Resonance, Molecular Docking, and Molecular Dynamics Simulations
Authors: Çungur Simay , Taştekil Ilgaz , Ozbek Pemra , Türkoğlu Emir Alper 
Published: February 2025

AbstractThis study investigates the binding affinity and interaction mechanism of chlorhexidine (CHX), a commonly used antimicrobial agent, with lysozyme (LZM), a crucial salivary enzyme in the oral cavity. Chicken egg white lysozyme (CEWLZM) was used as a model LZM. Tri‐N‐acetylchitotriose (NAG3) was applied in redocking analysis to determine the exact binding sites of the CEWLZM. The study elucidates how CHX interacts with LZM at the molecular level, employing surface plasmon resonance (SPR), molecular docking, and molecular dynamics (MD) simulations. The SPR analysis revealed that CHX as an exogenous substance showed significant affinity for CEWLZM, with an equilibrium dissociation constant of 43.39 ± 2.07 µM. Molecular docking and MD simulations further demonstrated that CHX primarily binds at the active site of CEWLZM, stabilizing the complex via hydrophobic interactions and hydrogen bonding. These findings suggest that CHX's presence in the oral cavity could impact lysozyme's natural antimicrobial functions, potentially influencing oral health. This research provides insight into optimizing CHX‐containing products, balancing antimicrobial efficacy with minimal interference with host defense enzymes, which may enhance the safety and effectiveness of CHX in oral care applications.
Alkyl Fluorination Aromatic Acetamidine Cation Enhances the Lattice Stability and Performance of 2D Ruddlesden‐Popper Perovskite Solar Cells
Authors: Zhang Yunxin , Wang Rui , Lu Haolin , Chen Mingqian , Wang Hebin , He Tengfei , Shao Tianyin , Liu Yongsheng , Chen Yongsheng , Long Guankui 
Published: February 2025

AbstractFluorinated organic cations are used to enhance the power conversion efficiency (PCE) of quasi‐2D Ruddlesden‐Popper perovskite solar cells (2DRP PSCs), however, most of them focus fluorine substitution on the benzene ring. Herein, a novel α‐fluorophenylethanimidamide (α‐FPEIA) spacer cation with a fluorine atom at α‐carbon of the amidine group is designed and employed to enhance the performance and stability of 2DRP PSCs. The single‐crystal structure of (α‐FPEIA)2PbI4 exhibits stronger interaction between the organic cations and inorganic skeleton, with a larger angle of Pb‐I‐Pb, thus benefiting the charge transfer and improving lattice stability of perovskite film. Furthermore, the theoretical results indicate that (α‐FPEIA)2PbI4 exhibits a reduction in the quantum confinement effect, which is conducive to carrier transfer. Additionally, the α‐FPEIA‐based perovskite film exhibits excellent crystal quality, suitable energy level arrangement, decreased trap states, and extended carrier lifetime. These enhancements boost the PCE of (α‐FPEIA)2(Cs0.05FA0.8MA0.15)4Pb5I16 (n = 5) device reaching 18.15% (vs phenethylammonium (PEA)‐based PSCs of 15.38%) along with improving the stability of unencapsulated PSCs. The findings demonstrate that introducing a fluorine atom into the alkyl group of the PEA and replacing the ammonium with the amidine group represents a novel approach for fabricating high‐performance and stable inverted 2DRP PSCs.
A Dynamic Deferoxamine Polymer with Exceptional Performance in Mitochondrial Iron Depletion and Cytosolic Protein Delivery
Authors: Zhu Fang , Ren Lanfang , Cheng Wenhua , Zhou Haohan , Li Yuhan , Liu Nan , Rong Guangyu , Liu Yunfeng , Yu Panting , Lv Jia , Cheng Yiyun , Chen Chao 
Published: February 2025

AbstractDeferoxamine (DFO) is an FDA‐approved naturally occurring iron chelator commonly used to treat transfusion‐induced iron overload. The abundant and flexible hydroxamic acid groups in DFO enable exceptional iron binding capacity and high protein binding via hydrogen bonding interactions. However, the applications of DFO to sequester intracellular iron and to deliver proteins inside cells are limited due to poor membrane‐permeability. Herein, the fabrication of a dynamic DFO polymer is proposed to achieve robust intracellular protein delivery and efficient mitochondrial iron depletion. Specifically, DFO is grafted onto a polycatechol scaffold via dynamic catechol‐boronate chemistry. The obtained DFO polymer shows robust protein binding capacity, and the formed protein complexes show high resistance toward serum proteins. It effectively delivers various cargo proteins into cytosol of treated cells with maintained bioactivity. In addition, the polymer delivers DFO inside cells, and the released DFO efficiently depletes mitochondrial iron, which significantly inhibits mitochondrial oxidative phosphorylation and glycolysis. Remarkable synergistic cytotoxic effects are achieved when the DFO polymer is loaded with toxic proteins. This study provides a general strategy for facile preparation of bioactive polymer toward robust protein delivery, and the designed polymer can be a promising carrier for the delivery of protein therapeutics to treat cancer.
Single particle protein profiling for high myopic cataract lens capsule tissue‐derived extracellular vesicles reveals macrophage involvement and AQP1 correlation
Authors: Su Yun , Wu Xinrui , He Wanzhuo , Yan Chenxi , Wu Yu , Fang Li , Guo Tao , Fan Xianqun 
Published: February 2025

AbstractHigh myopia stands as the primary cause of blindness globally, with cataract emerging as one of the most prevalent complications. However, the underlying mechanism of high myopic cataract remains unknown. The lens capsule is the basement membrane enclosing the lens. In this study, we hypothesized lens capsule tissue‐derived extracellular vesicles (Ti‐EVs) play a vital role in the formation of cataract. Ti‐EVs were collected from the lens capsule of high myopic and age‐related cataract patients during cataract surgery, and isolated by ExoDisc. Then, we performed proximity barcoding assay for single‐EV analysis, which enabled us to identify the alteration of Ti‐EV subpopulations associated with high myopic cataract. Among the detected proteins, our findings revealed a predominant immunity cluster within cataracts, characterized by a significantly higher abundance of macrophage‐derived EVs in high myopic cataracts, which strongly correlated with the aquaporin 1 (AQP1) cluster, suggesting a potential interaction between these two components in the progression of high myopic cataract. It was also observed that the eye morphogenesis cluster may also work in concert with AQP1, potentially driving the progression of high myopic cataracts through this pathway. These findings not only shed new light on the underlying mechanisms of high myopic cataract, but also pave the way for the development of novel therapeutic strategies to prevent or treat this devastating condition.
Is Primary Surgery Followed by S‐1 Applicable Even for Type 4 or Large Type 3 Gastric Cancer With Positive Peritoneal Lavage Cytology?
Authors: Sakon Ryota , Hayashi Tsutomu , Ogawa Rei , Nishino Masashi , Ishizu Kenichi , Wada Takeyuki , Yamagata Yukinori , Daiko Hiroyuki , Yoshikawa Takaki 
Published: February 2025

ABSTRACTBackgroundThe recommended treatment for gastric cancer with positive peritoneal cytology (CY1) is primary surgery and S‐1 chemotherapy, with 5‐year overall survival rates of 24.6%–30.2% reported in previous studies. However, it is unclear whether this strategy is applicable in cases of Type 4 or large Type 3 tumors, which have malignant characteristics and are considered to have different chemosensitivities.MethodsThe present study examined the survival of patients who were diagnosed with gastric cancer with CY1, without any other macroscopic distant metastasis, who underwent primary gastrectomy with D2 or more lymph node resection, achieved curative resection except for CY1‐positive, and received S‐1 postoperative chemotherapy between 2000 and 2017. Patients were divided into the S group (Type 4 or large Type 3 GC) and C group (common GC types).ResultsAmong the 352 patients who underwent gastrectomy with CY1, 40 patients were analyzed as the S group and 28 patients as the C group in this study. Both groups were similar in age and ASA‐PS, but the S group had more female patients and larger tumors. The median duration of S‐1 chemotherapy was 273 days in the S group and 358.5 days in the C group, with similar 1‐year continuation rates. The median overall survival of these patients was 24.1 months in the S group and 45.6 months in the C group, with a 5‐year survival rate of 23.7% in the S group and 22.0% in the C group. There was no significant difference. Recurrence occurred in 35 patients in the S group and 20 in the C group, with peritoneal metastasis as the most common recurrence site in both groups.ConclusionsPrimary surgery and S‐1 chemotherapy could be considered a viable treatment option, even for Type 4 or large Type 3 gastric cancer with CY1.