bluuebunny/crossref_metadata_2025_split huggingface dataset:
Biopolymer‐assisted Synthesis of P‐doped TiO2 Nanoparticles for High‐performance Lithium‐ion Batteries: A Comprehensive Study
Authors: El Halya Nabil , Aqil Mohamed , El Ouardi Karim , Bano Amreen , El Bendali Ayoub , Hdidou Loubna , Amine Rachid , Son Seoung‐Bum , Ghamouss Fouad , Major Dan Thomas , Amine Khalil , Alami Jones , Dahbi Mouad 
Published: October 2023

AbstractTiO2 material has gained significant attention for large‐scale energy storage due to its abundant, low‐cost, and environmentally friendly properties, as well as the availability of various nanostructures. Phosphorus doping has been established as an effective technique for improving electronic conductivity and managing the slow ionic diffusion kinetics of TiO2. In this study, non‐doped and phosphorus doped TiO2 materials were synthesized using sodium alginate biopolymer as chelating agent. The prepared materials were evaluated as anode materials for lithium‐ion batteries (LIBs). The electrodes exhibit remarkable electrochemical performance, including a high reversible capacity of 235 mAh g−1 at 0.1 C and excellent first coulombic efficiency of 99 %. An integrated approach, combining operando XRD and ex‐situ XAS, comprehensively investigates the relationship between phosphorus doping, material structure, and electrochemical performance, reinforced by analytical tools and first principles calculations. Furthermore, a full cell was designed using 2 %P‐doped TiO2 anode and LiFePO4 cathode. The output voltage was about 1.6 V with high initial specific capacity of 148 mAh g−1, high rate‐capability of 120 mAh g−1 at 1 C, and high‐capacity retention of 96 % after 1000 cycles at 1 C.
The impact of student conduct problems on teacher wellbeing following the onset of the Covid‐19 pandemic: An Interpretative Phenomenological Analysis
Authors: Oxley Laura , Asbury Kathryn , Kim Lisa E. 
Published: October 2023

AbstractGiven the recruitment and retention crisis within the teaching profession, it is essential that the factors contributing to this are examined. Studies suggest that there has been a general decline in teacher wellbeing since the onset of the Covid‐19 pandemic, and student conduct problems are known to be a key negative contributor to poor teacher wellbeing. This study examines how student conduct problems influenced teachers’ wellbeing following the onset of the Covid‐19 pandemic. Specifically, it explores the extent to which student behaviour was seen as changing during the pandemic, and how this may have had an impact on teachers’ wellbeing. Nine participants took part in this study. All the participants were teachers in schools in England (four primary and five secondary; nine female). The data were collected via semi‐structured virtual interviews. Using a qualitative approach, the study undertook an in‐depth analysis of the interview data using Interpretative Phenomenological Analysis. The findings suggest that the teachers experienced an increase in student conduct problems following the onset of the pandemic and that this negatively affected wellbeing for some. The teachers also reported an increased need for student support and differential needs for different groups of students. It is important that consideration is given as to how teachers can be effectively supported to manage student conduct problems and the potential impact of these on their wellbeing, particularly since the onset of the pandemic.
Advances in biosynthesis of peptide drugs: Technology and industrialization
Authors: Wang Jing , Chen Long , Qin Song , Xie Mingyuan , Luo Shi‐Zhong , Li Wenjun 
Published: October 2023

AbstractPeptide drugs are developed from endogenous or synthetic peptides with specific biological activities. They have advantages of strong target specificity, high efficacy and low toxicity, thus showing great promise in the treatment of many diseases such as cancer, infections, and diabetes. Although an increasing number of peptide drugs have entered market in recent years, the preparation of peptide drug substances is yet a bottleneck problem for their industrial production. Comparing to the chemical synthesis method, peptide biosynthesis has advantages of simple synthesis, low cost, and low contamination. Therefore, the biosynthesis technology of peptide drugs has been widely used for manufacturing. Herein, we reviewed the development of peptide drugs and recent advances in peptide biosynthesis technology, in order to shed a light to the prospect of industrial production of peptide drugs based on biosynthesis technology.
Combining experiments, theory, and computer simulation: Application of dynamics analysis of unbalanced wheels rolling without sliding on horizontal paths
Authors: de Oliveira Cafiero Caio , Baldit Adrien , Landier Joël , Rimbert François 
Published: October 2023

AbstractRigid solid body dynamics is a key element of the undergraduate mechanical engineering curriculum. In a context of reverse engineering and/or sustainable development, being able to analyze the mechanical and material properties of a system without damaging it is a required skill. In this work, two systems based on wheels rolling over horizontal paths without sliding are studied: an unbalanced hollow cylinder and a wheel with displaced mass assembly. Four generations of last year's bachelor's students in mechanical engineering, representing a hundred people a year, followed a total of 12 h of practical sessions working on such systems. Without focusing on the programming part, this paper aims at showing how computer tools can help and improve a rigid solid body dynamics course. The objectives were to develop, apply, and analyze this teaching sequence, allowing students to (i) perform and characterize experimental measurements, (ii) establish systems motion equations, and (iii) think about dynamics results through cross‐talks between different techniques such as geometrical and analytical methods as well as computer‐assisted design tools. Different analysis methods of these systems could be discussed in the context of the classes, successfully bringing pertinent reflections to the students. The possibility of transferring such discussions to other contexts proved to be wide, thanks to computer science, dynamics software, other analysis methods and applications.
Long‐term outcomes after transcatheter aortic valve replacement: Meta‐analysis of Kaplan−Meier‐derived data
Authors: Shimamura Junichi , Takemoto Sho , Fukuhara Shinichi , Miyamoto Yoshihisa , Yokoyama Yujiro , Takagi Hisato , Kampaktsis Polydoros N. , Kolte Dhaval , Grubb Kendra J. , Kuno Toshiki , Latib Azeem 
Published: October 2023

AbstractBackgroundTranscatheter aortic valve replacement (TAVR) is as an alternative treatment to surgical AVR, but the long‐term outcomes of TAVR remain unclear.AimsThis study aimed to analyze long‐term outcomes following TAVR using meta‐analysis.MethodsA literature search was performed with MEDLINE, EMBASE, Cochrane Library, Web of Science, and Google Scholar through November 2022; studies reporting clinical outcomes of TAVR with follow‐up periods of ≥8 years were included. The outcomes of interest were overall survival and/or freedom from structural valve deterioration (SVD). Surgical risk was assessed with the Society of Thoracic Surgeons (STS) predicted risk of mortality (PROM) score. A subgroup analysis was conducted for intermediate‐/high‐surgical risk patients only.ResultsEleven studies including 5458 patients were identified and analyzed. The mean age was 82.0 ± 6.5 years, and mean STS PROM score ranged from 2.9 to 10.6%. Survival rate at 5 and 10 years was 47.7% ± 1.4% and 12.1 ± 2.0%. Five studies including 1509 patients were analyzed for SVD. Freedom from SVD at 5 and 8 years was 95.5 ± 0.7% and 85.1 ± 3.1%. Similar results for survival and SVD were noted in the subgroup analysis of intermediate‐/high‐risk patients.ConclusionsFollowing TAVR, approximately 88% of patients died within 10 years, whereas 85% were free from SVD at 8 years. These date suggest that baseline patient demographic have the greatest impact on survival, and SVD does not seem to have a prognostic impact in this population. Further investigations on longer‐term outcomes of younger and lower‐risk patients are warranted.
Tuning Symmetry‐Breaking Charge Transfer by Altering Connectivity Between Anthracene Chromophores
Authors: Kang Byeongjoo , Kim Woojae 
Published: October 2023

AbstractIn this study, we report on the dynamics of symmetry‐breaking charge transfer (SB‐CT) in a specific derivative of bianthracene, 9,9’,10,10’‐tetraphenyl‐2,2’‐bianthracene (TPBA). Unlike the conventional 9,9’‐bianthracene, TPBA exhibits a notably planar structure due to reduced steric hindrance between anthracene chromophores. This structural characteristic results in a pronounced short‐range charge transfer coupling, driven by substantial overlap integrals of hole and electron. This is in contrast to the 9,9’‐bianthracene case, where long‐range Coulombic coupling dominates while minimizing short‐range interactions. Consequently, TPBA reveals an adiabatic mixture between locally‐excited and charge‐transfer diabats, where the extent of their contributions is modulated by the dielectric properties of the surrounding environment. Furthermore, our investigation reveals that the SB‐CT reaction in TPBA is mainly influenced by solvation dynamics, akin to other molecules displaying SB‐CT. Additionally, the dynamics of triplet formation in TPBA vary depending on the solvent polarity. These findings underscore the significance of chromophore connectivity in efficiently manipulating excited‐state potential energy landscapes.
Electron‐Deficient Phenanthrenequinone Derivative for Photoactivated Hydrogen Atom Transfer Mediated Oxidation of Secondary Alcohols
Authors: Talvitie Juulia , Alanko Iida , Lenarda Anna , Durandin Nikita , Tkachenko Nikolai , Nieger Martin , Helaja Juho 
Published: October 2023

AbstractThe Front Cover image is provided by Juulia Talvitie, University of Helsinki (Finland) and Dr. Juan Cruz Landoni, EPFL (Switzerland). The image illustrates the mechanistic difference between two quinonic photocatalysts, PQ and PQ‐CF3. PQ‐CF3 favors hydrogen atom transfer, whereas PQ is an efficient single electron transfer catalyst. Read the full text of the Research Article at 10.1002/cptc.202300107.
Analysis of the 2OG‐Fe (II) oxygenase family reveals new insights associated with flowering regulation in Saccharum spontaneum
Authors: Shen Wenlong , Lin Pingping , Yu Zehuai , Yao Wei , Deng Zuhu , Zhang Muqing , Yu Fan 
Published: October 2023

AbstractPlant flowering is a crucial phenomenon affecting crop yield and crossbreeding. Saccharum spontaneum is the closest wild relative sugarcane species widely used in sugarcane genetic improvement. However, the molecular interactions among the components of the flowering regulatory network of S. spontaneum are still unclear. In this study, we conducted a transcriptome sequencing approach to analyze the expressed genes on four developmental stages of panicle samples in S. spontaneum. The weighted gene co‐expression network analysis (WGCNA) results suggested that genes from the MEred (p = 3 × 10−4) module were significantly enriched in pathways of ABC transporters, photosynthesis, and circadian rhythm‐plant. Thus, 23 genes associated with flower development‐related genes were screened, including 7 AGL24, 1 FLC, 3 VIN3, 3 GA20ox, and 9 ELF3. In the gibberellic acid (GA) synthesis pathway, GA20ox, GA3ox, and GA2ox were the three enzymes that catalyzed later reactions of GA biosynthesis and belong to the 2‐oxoglutarate Fe (II) oxygenase (2OG) superfamily. Flavonoid synthesis was promoted by 2‐oxoglutarate Fe (II) oxygenase genes, a flowering hormone, which catalyzed and oxidized naringenin to dihydrokaempferol, an important precursor of florigen. Genome‐wide analysis revealed that 122 Ss2OG genes were identified in S. spontaneum, of which 99 genes were enriched in the panicle transcriptome. Furthermore, a quantitative reverse transcription polymerase chain reaction analysis showed that Ss2OG‐FeII_Oxy90, Ss2OG‐FeII_Oxy47, and Ss2OG‐FeII_Oxy89 could introduce the flower development, while Ss2OG‐FeII_Oxy34, Ss2OG‐FeII_Oxy37, and Ss2OG‐FeII_Oxy50 inhibited it. These findings provide new clues and resources for exploring the molecular mechanism of flowering regulation in S. spontaneum and promoting sugarcane breeding.
Screening and Discovery of Metal Compound Active Sites for Strong and Selective Adsorption of N2 in Air
Authors: Tian Nianhan , Comer Benjamin M. , Medford Andrew J. 
Published: October 2023

AbstractPhotocatalytic nitrogen fixation has the potential to provide a greener route for producing nitrogen‐based fertilizers under ambient conditions. Computational screening is a promising route to discover new materials for the nitrogen fixation process, but requires identifying “descriptors” that can be efficiently computed. In this work, we argue that selectivity toward the adsorption of molecular nitrogen and oxygen can act as a key descriptor. A catalyst that can selectively adsorb nitrogen and resist poisoning of oxygen and other molecules present in air has the potential to facilitate the nitrogen fixation process under ambient conditions. We provide a framework for active site screening based on multifidelity density functional theory (DFT) calculations for a range of metal oxides, oxyborides, and oxyphosphides. The screening methodology consists of initial low‐fidelity fixed geometry calculations and a second screening in which more expensive geometry optimizations were performed. The approach identifies promising active sites on several TiO2 polymorph surfaces and a VBO4 surface, and the full nitrogen reduction pathway is studied with the BEEF‐vdW and HSE06 functionals on two active sites. The findings suggest that metastable TiO2 polymorphs may play a role in photocatalytic nitrogen fixation, and that VBO4 may be an interesting material for further studies.
Effect of Guest Solvents on the Ionic Conductivity and Electrochemical Performance of Metal‐Organic Framework‐Based Magnesium Semi‐Solid Electrolytes
Authors: Hassan Hagar K. , Hoffmann Paul , Jacob Timo 
Published: October 2023

AbstractDeveloping suitable electrolytes is crucial for the advancement of rechargeable magnesium batteries. Recently, metal‐organic frameworks (MOFs) have shown a great interest in the field of solid electrolytes for metal ion batteries. However, the ionic conductivity as well as the electrolyte stability in the presence of Mg electrodes are shown to be strongly dependent on the guest solvent used to solvate Mg salts in MOFsSEs. Our measurements showed that full evacuation of the MOF structure before semi‐solid electrolytes (sSEs) preparation is crucial for achieving relatively low Mg overpotentials regardless of the ionic conductivity values. Moreover, the behavior of the anode/MOFsSEs interfaces (MOF: α‐Mg3[HCOO]6; Mg salt : MgCl2‐Mg[TFSI]2 (1 : 1 wt %); guest solvent: acetone, DMF, DEG, DME and tetraglyme) was investigated by EIS, CV and galvanostatic measurements. The current comparative study of the electrochemical deposition processes of magnesium from MOFsSEs revealed that magnesium deposition/dissolution reactions vary depending on the MOF structure, the guest anion species as well as the nature of the guest solvents.
Production of Oximes Directly from Sustainable Lignocellulose‐Derived Aldehydes and Ammonia over HTS‐1 Catalyst
Authors: Zheng Wanping , Feng Shanshan , Hu Changwei 
Published: October 2023

AbstractOxime chemicals are the building blocks of many anticancer drugs and widely used in industry and laboratory. A simple but robust hierarchically porous zeolite (HTS‐1) catalyst was prepared by hydrothermal methods and used for the preparation of vanillin oxime from vanillin in NH3 ⋅ H2O/DIO (v/v 1/10) system. The results of the catalyst characterization showed that the larger pore size and more framework Ti were conducive to promote the transformation of the substrates. The conversion of vanillin and the yield of vanillin oxime were both higher than 99 % under optimized reaction conditions. It was found that the reaction proceeded by oxidation of NH3 to hydroxylamine (NH2OH), and oximation of hydroxylamine with vanillin to obtain vanillin oxime, where the rate‐controlling step was the hydroxylamine formation, and the apparent activation energy was 26.22 kJ/mol. The corresponding oximation products could also be obtained by extending this method to other compounds derived from lignin. Furthermore, the catalytic system was used directly to the conversion of birch biomass to obtain oxime products such as vanillin oxime, syringaldehyde oxime, and furfural oxime etc. This work might give insights into the sustainable production of N‐containing high‐value products from lignocellulose.
Clinical usefulness of inside stents in anastomotic biliary strictures after liver transplantation
Authors: Kugiyama Naotaka , Hashigo Shunpei , Nagaoka Katsuya , Watanabe Takehisa , Ushijima Shinya , Uramoto Yukiko , Yoshinari Motohiro , Morinaga Jun , Gushima Ryosuke , Tateyama Masakuni , Tanaka Motohiko , Naoe Hideaki , Sugawara Yasuhiko , Hibi Taizo , Tanaka Yasuhito 
Published: October 2023

AbstractBackgroundEndoscopic biliary stenting is a standard treatment for biliary strictures after liver transplantation. Plastic stents are often replaced before stent dysfunction to prevent the development of cholangitis and jaundice. Therefore, the precise duration of stent patency is unclear.MethodsWe compared retrospectively the stent patency period and stent dysfunction rate between inside stents (IS) and conventional plastic stents (PS) in 48 patients with post‐transplant strictures, distinguishing endoscopic biliary stenting with and without stent dysfunction at stent replacement.ResultsIn observations focused on the first treatment, the median patency periods were 369 days for IS (n = 18) and 154 days for PS (n = 30; p = 0.01), significantly longer for IS. The 1‐year cholangitis incidence rate was lower for IS (20% vs. 43%, p = 0.04). Additionally, no stent dislocation was observed for IS, but this occurred for 33.3% of PS (p = 0.004). Comparing all endoscopic biliary stenting, including second and subsequent procedures, IS again had a longer patency period than PS (356 days, n = 89, vs. 196 days, n = 127, p = 0.009).ConclusionsIS had a significantly longer patency period than PS, suggesting that IS replacement could be reduced to once per year for patients who prefer less frequent stent replacement.
An extended PDE‐based statistical spatio‐temporal model that suppresses the Gibbs phenomenon
Authors: Wei Guanzhou , Liu Xiao , Barton Russell 
Published: October 2023

AbstractPartial differential equation (PDE)‐based spatio‐temporal models are available in the literature for modeling spatio‐temporal processes governed by advection‐diffusion equations. The main idea is to approximate the process by a truncated Fourier series and model the temporal evolution of the spectral coefficients by a stochastic process whose parametric structure is determined by the governing PDE. However, because many spatio‐temporal processes are nonperiodic with boundary discontinuities, the truncation of Fourier series leads to the well‐known Gibbs phenomenon (GP) in the output generated by the existing PDE‐based approaches. This article shows that the existing PDE‐based approach can be extended to suppress GP. The proposed approach starts with a data flipping procedure for the process respectively along the horizontal and vertical directions, as if we were unfolding a piece of paper folded twice along the two directions. For the flipped process, this article extends the existing PDE‐based spatio‐temporal model by obtaining the new temporal dynamics of the spectral coefficients. Because the flipped process is spatially periodic and has a complete waveform without boundary discontinuities, GP is removed even if the Fourier series is truncated. Numerical investigations show that the extended approach improves the modeling and prediction accuracy. Computer code is made available on GitHub.
Effect-Directed Analysis Based on Transthyretin Binding Activity of Per- and Polyfluoroalkyl Substances in a Contaminated Sediment Extract
Authors: Langberg Håkon A. , Choyke Sarah , Hale Sarah E. , Koekkoek Jacco , Cenijn Peter H. , Lamoree Marja H. , Rundberget Thomas , Jartun Morten , Breedveld Gijs D. , Jenssen Bjørn M. , Higgins Christopher P. , Hamers Timo 
Published: October 2023

Abstract
Only a fraction of the total number of per- and polyfluoroalkyl substances (PFAS) are monitored on a routine basis using targeted chemical analyses. We report on an approach toward identifying bioactive substances in environmental samples using effect-directed analysis by combining toxicity testing, targeted chemical analyses, and suspect screening. PFAS compete with the thyroid hormone thyroxin (T4) for binding to its distributor protein transthyretin (TTR). Therefore, a TTR-binding bioassay was used to prioritize unknown features for chemical identification in a PFAS-contaminated sediment sample collected downstream of a factory producing PFAS-coated paper. First, the TTR-binding potencies of 31 analytical PFAS standards were determined. Potencies varied between PFAS depending on carbon chain length, functional group, and, for precursors to perfluoroalkyl sulfonic acids (PFSA), the size or number of atoms in the group(s) attached to the nitrogen. The most potent PFAS were the seven- and eight-carbon PFSA, perfluoroheptane sulfonic acid (PFHpS) and perfluorooctane sulfonic acid (PFOS), and the eight-carbon perfluoroalkyl carboxylic acid (PFCA), perfluorooctanoic acid (PFOA), which showed approximately four- and five-times weaker potencies, respectively, compared with the native ligand T4. For some of the other PFAS tested, TTR-binding potencies were weak or not observed at all. For the environmental sediment sample, not all of the bioactivity observed in the TTR-binding assay could be assigned to the PFAS quantified using targeted chemical analyses. Therefore, suspect screening was applied to the retention times corresponding to observed TTR binding, and five candidates were identified. Targeted analyses showed that the sediment was dominated by the di-substituted phosphate ester of N-ethyl perfluorooctane sulfonamido ethanol (SAmPAP diester), whereas it was not bioactive in the assay. SAmPAP diester has the potential for (bio)transformation into smaller PFAS, including PFOS. Therefore, when it comes to TTR binding, the hazard associated with this substance is likely through (bio)transformation into more potent transformation products. Environ Toxicol Chem 2024;43:245–258. © 2023 The Authors. Environmental Toxicology and Chemistry published by Wiley Periodicals LLC on behalf of SETAC.
Conformational features and chemical behavior of 5H, 7H‐dibenzo[B,g][1,5] dithiocin oxides: 1,5‐Oxygen shift via a dithiodication intermediate
Authors: Ohkata Katsuo , Okada Keiji , Akiba Kin‐Ya 
Published: October 2023

AbstractSome 5H,7H‐dibenzo[b,g][1,5]dithiocin oxides (4–8) and their related compounds 9–13 were prepared and the assignment of the most favorable conformation was carried out on the basis of the characteristic 1H NMR spectral data. Only a single conformer (BC: boatchair form) exists for 4,5, and 8–13, while two conformers (BC and TB: twist‐boat form) are apparent for 6 and 7. Oxidation and methylation of 4 gave exclusively a single geometrical isomer (8 and 13, respectively). These results are interpreted as a sterically preferential attack of electrophiles on the BC conformer of the starting material. A 1,5‐oxygen shift of 4 occurred smoothly to give 6 in the presence of trifluoroacetic acid in CDCl3 solution. The mechanistic investigation is described briefly. Differences in chemical behavior between dibenzodithiocin 12‐oxide 4 and dibenzothiazocine 12‐oxide 2 are also discussed on the basis of the conformational features.