bluuebunny/crossref_metadata_2025 huggingface dataset:
An enhanced machine learning algorithm for type 2 diabetes prognosis with a detailed examination of Key correlates
Authors: Wang Xueyan , Shen Ping , Zhao Guoxu , Li Jiahang , Zhu Yanfei , Li Ying , Xu Hongna , Liu Jiaqi , Cui Rongjun
Published: November 2024

This study aimed to construct a high-performance prediction and diagnosis model for type 2 diabetic retinopathy (DR) and identify key correlates of DR. This study utilized a cross-sectional dataset of 3,000 patients from the People’s Liberation Army General Hospital in 2021. Logistic regression was used as the baseline model to compare the prediction performance of the machine learning model and the related factors. The recursive feature elimination cross-validation (RFECV) algorithm was used to select features. Four machine learning models, support vector machine (SVM), decision tree (DT), random forest (RF), and gradient boost decision tree (GBDT), were developed to predict DR. The models were optimized using grid search to determine hyperparameters, and the model with superior performance was selected. Shapley-additive explanations (SHAP) were used to analyze the important correlation factors of DR. Among the four machine learning models, the optimal model was GBDT, with predicted accuracy, precision, recall, F1-measure, and AUC values of 0.7883, 0.8299, 0.7539, 0.7901, and 0.8672, respectively. Six key correlates of DR were identified, including rapid micronutrient protein/creatinine measurement, 24-h micronutrient protein, fasting C-peptide, glycosylated hemoglobin, blood urea, and creatinine. The logistic model had 27 risk factors, with an AUC value of 0.8341. A superior prediction model was constructed that identified easily explainable key factors. The number of correlation factors was significantly lower compared to traditional statistical methods, leading to a more accurate prediction performance than the latter.
Reconciling the contrasting narratives on the environmental impact of large language models
Authors: Ren Shaolei , Tomlinson Bill , Black Rebecca W. , Torrance Andrew W.
Published: November 2024

The recent proliferation of large language models (LLMs) has led to divergent narratives about their environmental impacts. Some studies highlight the substantial carbon footprint of training and using LLMs, while others argue that LLMs can lead to more sustainable alternatives to current practices. We reconcile these narratives by presenting a comparative assessment of the environmental impact of LLMs vs. human labor, examining their relative efficiency across energy consumption, carbon emissions, water usage, and cost. Our findings reveal that, while LLMs have substantial environmental impacts, their relative impacts can be dramatically lower than human labor in the U.S. for the same output, with human-to-LLM ratios ranging from 40 to 150 for a typical LLM (Llama-3-70B) and from 1200 to 4400 for a lightweight LLM (Gemma-2B-it). While the human-to-LLM ratios are smaller with regard to human labor in India, these ratios are still between 3.4 and 16 for a typical LLM and between 130 and 1100 for a lightweight LLM. Despite the potential benefit of switching from humans to LLMs, economic factors may cause widespread adoption to lead to a new combination of human and LLM-driven work, rather than a simple substitution. Moreover, the growing size of LLMs may substantially increase their energy consumption and lower the human-to-LLM ratios, highlighting the need for further research to ensure the sustainability and efficiency of LLMs.
Risk factors for local recurrence following marginal mandibulectomy in gingival cancer
Authors: Nilsson Olof , von Beckerath Mathias , Knutsson Johan , Magnuson Anders , Landström Fredrik J. , Bark Rusana
Published: November 2024

Surgery is the first line of treatment in gingival cancers of the mandible, and bone resection is necessary in the majority of cases. In the less extensive surgical option, marginal mandibulectomy (MM), the mandibular base is preserved. In contrast, in a segmental mandibulectomy (SM) the mandible is divided and the continuity is not preserved. If MM can be performed with comparable oncological results to SM, it is the preferred method. The aim of the present study was to identify preoperative predictors for local recurrence (LR), to support the selection of candidates for MM. Outcome measures were local recurrence free survival (LRFS) and disease specific survival (DSS). 67 patients treated with MM between 2008 and 2021 were included. Cox regression analyses of LR with hazard ratios and adjustments for postoperative radiotherapy, pathological T-stage (pT) and soft tissue margins were performed. 5-years LRFS was 63% (95% CI 46.9–75.5) and DSS 80.6% (95% CI 64.7–89.9). In conclusion we found that edentulous patients, more advanced pT-stage and positive soft tissue margins had increased risk for LR. Future studies of the correlation between cT and pT would be important to provide more robust preoperative support in the selection between MM and SM.
Prospects of iron solubilizing Bacillus species for improving growth and iron in maize (Zea mays L.) under axenic conditions
Authors: Ghazanfar Sammia , Hussain Azhar , Dar Abubakar , Ahmad Maqshoof , Anwar Hammad , Al Farraj Dunia A. , Rizwan Muhammad , Iqbal Rashid
Published: November 2024

Iron (Fe) deficiency in calcareous soils is a significant agricultural challenge, affecting crop productivity and nutritional quality. This study aimed to isolate, characterize, and evaluate Fe solubilizing rhizobacterial isolates from maize rhizosphere in calcareous soils as potential biofertilizers. Forty bacterial isolates coded as SG1, SG2, …, SG40 were isolated and screened for siderophore production, with ten showing significant Fe solubilizing capabilities. These isolates were further assessed for phosphate solubilization and exopolysaccharides production. The selected bacterial isolates were also screened under axenic conditions for their ability to improve maize growth. The isolates SG8, SG13, SG24, SG30 and SG33 significantly enhanced growth parameters of maize. Notably, SG30 showed highest increment in shoot length (58%), root length (54%), root fresh and dry biomass (67% and 76%), SPAD value (67%), relative water contents (69%), root surface area (61%), and Fe concentration in shoots (79%) as compared to control. The biochemical characterization of these strains showed that all these strains have capability to solubilize insoluble phosphorus, produce indole-3-acetic acid (IAA), and ammonia with catalase, urease and protease activity. Molecular identification through 16s rRNA gene sequencing confirmed high similarity (99.7–100%) of the selected isolates to various Bacillus species, including B. pyramidoids, B. firmicutes, and B. cereus. The study provides a strong base for developing eco-friendly, cost-effective biofertilizers to address Fe deficiency in crops and promote sustainable agriculture.
Combined plasma lens and rephasing stage for a laser wakefield accelerator
Authors: Gustafsson Cornelia , Löfquist Erik , Svendsen Kristoffer , Angella Andrea , Persson Anders , Lundh Olle
Published: November 2024

Electrons from a laser wakefield accelerator have a limited energy gain due to dephasing and are prone to emittance growth, causing a large divergence. In this paper, we experimentally show that adjusting the plasma density profile can address both issues. Shock-assisted ionisation injection is used to produce 100 MeV quasi-monoenergetic electron bunches in the primary part of the accelerator. Downstream from the accelerator, a second, independently tuneable density region is added, which can be used to either boost the energy of the electron bunches or as a plasma lens for significant divergence reduction. An additional energy gain of 25% and a 40% divergence reduction are obtained. Theoretical models validate the effects.
Altered resting-state functional connectivity in a thalamo-cortico-cerebellar network in patients with schizophrenia
Authors: Forlim Caroline Garcia , Klock Leonie , Gallinat Jürgen , Kühn Simone
Published: November 2024

The diagnosis of schizophrenia is associated with a complex psychopathology related to disrupted brain circuitry causing a failure in coordinating information across brain sites with no consensus regarding the mechanisms. Although schizophrenia is well-studied, the great majority of studies investigated pre-selected ROIs or Seed-based connectivity. Whole brain ROI-wise studies that consider all ROIs available simultaneously are lacking. This technique helps understand large- and local-scale dynamics of information exchange across the whole brain. We investigated ROI-wise whole brain networks in 35 participants diagnosed with schizophrenia and 41 control participants. To unveil dysfunctions in brain subnetworks and to characterize network topology, we applied a statistical tool specially developed for network comparison called network-based statistic and graph theory. We observed a hyperconnected thalamo-cortico-cerebellar subnetwork in participants with schizophrenia; nodal analysis revealed higher number of thalamic connections. Our results suggest disruptions at the local level of the subnetwork rather than globally spread across the brain and driven by hyperconnectivity. Importantly, this subnetwork emerged from an exploratory analysis directly comparing ROI-wise whole brain network. This fact makes it an important contribution to the field as additional evidence, demonstrating the high reliability of malfunction in the local thalamo-cortico-cerebellar network.
Sick without signs. Subclinical infections reduce local movements, alter habitat selection, and cause demographic shifts
Authors: Grabow Marius , Ullmann Wiebke , Landgraf Conny , Sollmann Rahel , Scholz Carolin , Nathan Ran , Toledo Sivan , Lühken Renke , Fickel Joerns , Jeltsch Florian , Blaum Niels , Radchuk Viktoriia , Tiedemann Ralph , Kramer-Schadt Stephanie
Published: November 2024

In wildlife populations, parasites often go unnoticed, as infected animals appear asymptomatic. However, these infections can subtly alter behaviour. Field evidence of how these subclinical infections induce changes in movement behaviour is scarce in free-ranging animals, yet it may be crucial for zoonotic disease surveillance. We used an ultra-high-resolution tracking system (ATLAS) to monitor the movements of 60 free-ranging swallows every 8 seconds across four breeding seasons, resulting in over 1 million localizations. About 40% of these swallows were naturally infected with haemosporidian parasites. Here, we show that infected individuals had reduced foraging ranges, foraged in lower quality habitats, and faced a lowered survival probability, with an average reduction of 7.4%, albeit with some variation between species and years. This study highlights the impact of subclinical infections on movement behaviour and survival, emphasizing the importance of considering infection status in movement ecology. Our findings provide insights into individual variations in behaviour and previously unobservable local parasite transmission dynamics.
Regional mechanical dyssynchrony and shortened systole are present in people with Takotsubo syndrome
Authors: Reil Jan-Christian , Sequeira Vasco , Reil Gert-Hinrich , Steendijk Paul , Maack Christoph , Fink Thomas , Rawish Elias , Eitel Ingo , Stiermaier Thomas
Published: November 2024

Background:

Takotsubo syndrome is characterized by transient regional systolic dysfunction, left ventricular (LV) dilatation, and edema, often occurring without obstructive coronary artery disease. The mechanisms underlying this stress-induced condition, especially the role of mechanical dyssynchrony in affecting systolic function, remain poorly understood.

Methods:

In our study, we evaluated global LV function and mechanical dyssynchrony in 24 Takotsubo patients compared to 20 controls by analyzing pressure-volume loops and time-varying elastance. Additionally, we monitored changes in LV segmental volume and internal flow.

Results:

Here we show a significant reduction in global myocardial contractility and pronounced mechanical dyssynchrony in Takotsubo syndrome, particularly in the mid and apical LV segments, without disturbances in electrical conduction.

Conclusions:

Our findings reveal substantial mechanical dyssynchrony in Takotsubo patients, characterized by increased internal flow and a shortened systolic ejection time. This indicates a mechanical basis for the inefficient LV function in Takotsubo syndrome, independent of electrical conduction abnormalities.
The relationship between social order and crime in Nottingham, England
Authors: Varese Federico , Zeng Fanqi
Published: November 2024

Studies of organized crime in cities have traditionally concentrated on the global south or ethnic enclaves and traditional mafia territories within the global north. Here this study turns its attention to governance-type organized crime in the English city of Nottingham, where the main protagonists are white and British born. It investigates whether such a gang can govern communities by reducing ordinary crimes. We conduct in-depth interviews with local officials and analyze a novel dataset of the public’s phone calls to the Nottingham police from 2012 to 2019, encompassing spatio-temporal information and police-labeled crime types. We identify Nottingham’s ward of Bestwood as the site of an entrenched, governance-type organized crime group, whereas its most similar ward, Bulwell, is not. Further comparative analyses indicate that certain ordinary crime rates are significantly lower in Bestwood than in Bulwell. We conclude that governance-type organized crime can emerge in a country with a high capacity to police and in a nonimmigrant, less affluent community. Our findings suggest that traditional explanations of the emergence of criminal governance in cities need to be revisited.
STAG2 loss in Ewing sarcoma alters enhancer-promoter contacts dependent and independent of EWS::FLI1
Authors: Giménez-Llorente Daniel , Cuadrado Ana , Andreu María José , Sanclemente-Alamán Inmaculada , Solé-Ferran Maria , Rodríguez-Corsino Miriam , Losada Ana
Published: November 2024

Cohesin complexes carrying STAG1 or STAG2 organize the genome into chromatin loops. STAG2 loss-of-function mutations promote metastasis in Ewing sarcoma, a pediatric cancer driven by the fusion transcription factor EWS::FLI1. We integrated transcriptomic data from patients and cellular models to identify a STAG2-dependent gene signature associated with worse prognosis. Subsequent genomic profiling and high-resolution chromatin interaction data from Capture Hi-C indicated that cohesin-STAG2 facilitates communication between EWS::FLI1-bound long GGAA repeats, presumably acting as neoenhancers, and their target promoters. Changes in CTCF-dependent chromatin contacts involving signature genes, unrelated to EWS::FLI1 binding, were also identified. STAG1 is unable to compensate for STAG2 loss and chromatin-bound cohesin is severely decreased, while levels of the processivity factor NIPBL remain unchanged, likely affecting DNA looping dynamics. These results illuminate how STAG2 loss modifies the chromatin interactome of Ewing sarcoma cells and provide a list of potential biomarkers and therapeutic targets.
Fluorogenic Probes for Protein Labeling: Illuminating Cellular Functions with Precision
Authors: Wu Shaowei , Fang Xiangning , Qiao Qinglong , Xu Zhaochao
Published: October 2024

Proteins play a crucial role in shaping cellular processes, requiring accurate recognition, imaging, and dynamic tracking for understanding complex biological networks. The evolution of protein labeling, progressing from covalent coupling to advanced methodologies like click chemistry, genetically encoded tags, and proximity labeling, has provided unprecedented attributes. Fluorescent labeling, which relies heavily on diverse technologies, predominantly employs organic dye-based fluorophores and has expanded beyond mere tagging of proteins. This chapter explores the significance of fluorogenic probes in protein labeling, emphasizing their role in achieving efficient, high resolution, and wash-free imaging. The journey into mechanisms, specificities, and advantages reveals fluorogenic probes as essential allies for precision in visualizing cellular functions.
Click Chemistry in Polymer Science
Authors: Gür Işıl Yeşil , Abdelmohsen Loai K. E. A. , van Hest Jan C. M.
Published: November 2024

Since the introduction of “click chemistry” by Sharpless in 2001, it has been involved in a variety of chemical reactions, particularly in biological contexts, as illustrated by Bertozzi’s work. This chapter focuses on the applications of click chemistry in polymer science, with specific emphasis on cycloaddition and thiol-based reactions. Moreover, facilitating post-polymerization modifications like grafting, crucial for synthesizing drug–polymer conjugates and sensitive bioconjugates, will be discussed. In addition, the utility of click chemistry in amphiphilic polymer synthesis and facilitating controlled radical polymerization for various polymer architectures will be highlighted. Finally, the role of click chemistry in modifying supramolecular structures such as micelles and polymersomes will be shown.
“Click” Chemistry in Elastomers
Authors: Mohanty Subhra , Parameswaran Bhavya , Sarkar Shrabana , Kumar Amit , Behera Prasanta Kumar , Singha Nikhil Kumar , Gupta Virendra Kumar
Published: November 2024

Click chemistry is an innovative approach to synthesizing new molecules by connecting two or more chemical entities having complementary “spring-loaded” reactive functional groups. Click reactions such as thiol–ene reactions, azide–alkyne reactions, Diels–Alder (DA) reactions, and retro Diels–Alder (rDA) reactions are useful in the synthesis of a single product with high yield and purity. Due to the high selectivity and good yield, these click reactions have become practical and reliable methods to develop new grades of polymer products with improved properties via post-synthetic structural modifications. Polyolefin elastomers having diversified structures and properties are widely used in various industries like the automotive, construction, medical, military and defense sectors. The major consumption of elastomers is mainly in tires, shoe soles, sports equipment, construction sealant, building materials, and toys. Due to the inhomogeneous structure and low functionality of the polymers used in elastomers, the tuning of properties and structural modifications are challenging. To overcome these challenges click reactions are considered as a simple and efficient way to tune the structure and achieve the desired properties by post-synthetic structural modification of the polymer chains. In this chapter, we will discuss the post-synthetic modifications of elastomers such as natural rubber (NR), polybutadiene rubber (PBR), styrene–butadiene rubber (SBR), isobutylene isoprene rubber (IIR), ethylene propylene diene monomer (EPDM), silicone rubber, and other specialty elastomers by various click reactions, including DA, rDA, azide–alkyne, and thiol–ene reactions, and the effect of such chemical modifications on the properties of the elastomers.
Click Chemistry for Hi-tech Industrial Applications
Authors: Ciftci M. , Tasdelen M. A. , Taskin O. S.
Published: November 2024

The fast-growing subject of “click” chemistry has become an effective tool for hi-tech industrial applications. The goal of this chapter is to give readers an overview of the numerous and pioneering applications of click chemistry in the high technology sectors. The chapter starts out with a basic introduction to click chemistry, highlighting its mild reaction conditions, excellent selectivity, and quick kinetics. The specific uses of click chemistry for hi-tech industrial applications in pharmaceutical science, materials science, sensor technologies, and additive manufacturing are then discussed. Biochemical advances as a result of the modular and adaptable character of click reactions, allowing the modification and labeling of biomolecules for specialized research and therapeutic interventions, are also summarized. The use of click chemistry in sensing technologies, such as biosensors, chemical sensors, and bioimaging, is also covered in the chapter. The development of highly sensitive and selective sensors for the detection of infections in food, environmental contaminants, and biomarkers has been made possible via click reactions. Several examples of click reactions, utilized often in these hi-tech industrial applications through the copper-catalyzed azide–alkyne cycloaddition (CuAAC), the strain-assisted azide–alkyne cycloaddition (SPAAC), the thiol–ene click reaction, and the Diels–Alder click reactions, are provided in the chapter.
A simple SERS sensor based on antibody-modified Fe3O4@Au MNPs for the detection of CA19-9 in CRC patients
Authors: Xu Miaowen , Chen Gaoyang , Huang Yong , Song Hangyu , Wu Zheng , Jiang Fengjuan , Fu Lei , Bi Caili , Cao Xiaowei , Wei Wei
Published: November 2024

This paper presents functionalized magnetic nanoparticles (Fe3O4@Au MNPs) combined with the surface-enhanced Raman spectroscopy (SERS) technique for sensitive detection of colorectal cancer (CRC) protein biomarker carbohydrate antigen 19-9 (CA19-9).
Composition tunable and stable spontaneous emission and lasing in Cd-alloyed perovskite microdisks
Authors: Tatarinov Dmitry A. , Sapozhnikova Elizaveta V. , Khmelevskaia Daria , Ju Yangyang , Dolgintsev Dmitriy M. , Bodyago Elena V. , Marunchenko Alexandr A. , Zhukov Alexey E. , Zhong Haizheng , Scheblykin Ivan G. , Pushkarev Anatoly P.
Published: November 2024

All-inorganic Cd-alloyed perovskite microdisks were synthesized by pressure-assisted high temperature recrystallization. The microdisks showed composition tunable and temporally stable photoluminescence.
Template-directed synthesis of one-dimensional hexagonal PdTe nanowires for efficient ethanol electrooxidation
Authors: Hu Zhenya , Ma Mengyuan , Cui Penglei , Liu Hui , Chen Dong , Tian Shaonan , Xu Lin , Yang Jun
Published: November 2024

One-dimensional hexagonal PdTe nanowires are synthesized using Te nanowires as a template through a two-step hydrothermal process towards high-efficiency ethanol electrooxidation.
Singlet oxygen storage and controlled release for improving photodynamic therapy against hypoxic tumor
Authors: Yao Long , Xie Shaoqi , Liu Yuqing , Mengqi Liu , Xia Jiachen , Lu Bing
Published: November 2024

This feature article comprehensively summarizes the research progress related to the strategy of singlet oxygen storage and its controlled release in photodynamic therapy of dark or hypoxic tumors.
A novel flame-retardant lithium fluoroborate salt for LNMO-graphite-based Li-ion batteries
Authors: Roy Binayak , Pal Urbi , Banerjee Koustav , Howlett Patrick C. , MacFarlane Douglas R.
Published: November 2024

A novel lithium salt shows non-flammability and higher moisture tolerance in conventional organic solvents, making it a suitable replacement for the lithium hexafluorophosphate salt.
Syntheses of multi-resonance frameworks towards narrowband organic light-emitting diodes
Authors: Zhang Tong-Yuan , Fan Xiao-Chun , Wang Kai , Zhang Xiao-Hong
Published: November 2024

The synthetic strategies of multi-resonance frameworks are summarized, focusing on the means of introducing various electron-withdrawing atoms/groups.
Ti3C2Tx MXene bonded perylene diimide as a robust charge host for seawater electrolytes
Authors: P. Sreelakshmi , Goudar Soujanya H. , Behera Soumyaranjan , Rao Kotagiri Venkata , S. Ambika , Kurra Narendra
Published: November 2024

MXene bonded perylene diimide redox electrode as a robust host for seawater electrolytes.
Free radical copolymerization of 1,3-cyclooctadiene with maleic anhydride or N-substituted maleimides: a simple way to obtain high-performance transparent plastics
Authors: Guo Wenqi , Zhang Xun , Zhang Chengjian , Zhang Xinghong
Published: November 2024

Herein, we report the free radical copolymerization of 1,3-cyclooctadiene and maleic anhydride or N-substituted maleimides.
1,3-Butadiynyl sulfide-based compact trialkyne platform molecule for sequential assembly of three azides
Authors: Taguchi Jumpei , Tokunaga Kento , Tabuchi Hitomi , Nishiyama Takashi , Kii Isao , Hosoya Takamitsu
Published: November 2024

A minimalist triclickable platform molecule was developed for facile synthesis of low to middle-molecular-weight tristriazoles via sequential click reaction with three azides.
Alder–ene reactions of arynes to form medium-sized and macrocyclic frameworks of sizes up to a 46-membered ring
Authors: Karmakar Rajdip , Lee Nam-Kyu , Liyanage Perera Erandi , Lee Daesung
Published: November 2024

Large-size macrocycles are synthesized via the type-II Alder–ene reaction of arynes generated via the hexadehydro Dies–Alder reaction.
On site portable detection of gaseous I2 using green and pollution-free electrochemical methods
Authors: Yang Xiao-Lan , Zhu Qiu-Hong , Zhang Guo-Hao , Wang Shuang-Long , Ma Lijian , Qin Song , Tao Guo-Hong , He Ling
Published: November 2024

A poly(ionic liquid) (PIL) probe material that is rich in I2 interaction sites was developed, and a green and pollution-free electrochemical method was used to detect gaseous I2 using PIL-based film sensors.
Effect of Sb–Bi alloying on electron–hole recombination time of Cs2AgBiBr6 double perovskite
Authors: Lv Yuzhuo , Liu Chang , Ma Yuhang , Liu Guodong , Wang Fei , Xia Yuhong , Lin Chundan , Shao Changjin , Yang Zhenqing
Published: November 2024

Sb alloying effectively improves the carrier lifetime of the Cs2AgBiBr6 perovskite.
Insight into physico-chemical properties of oxalatoborate-based ionic liquids through combined experimental-theoretical characterization
Authors: Palluzzi Matteo , Mannucci Giorgia , Tsurumaki Akiko , Busato Matteo , Navarra Maria Assunta , D’Angelo Paola
Published: November 2024

An anion–anion attraction was inferred from the thermal behavior of oxalate-borate ionic liquids and confirmed through computational methods.
Vibrational mode tailoring approach: an efficient route to compute anharmonic molecular vibrations of large molecules
Authors: Mitra Hrishit , Sharma Dhiksha , Roy Tapta Kanchan
Published: November 2024

Vibrational mode tailoring approach is proposed for the accurate yet faster computation of quantum anharmonic molecular vibrations of large molecules by assessing the atomic displacements of normal mode of vibrations.
Solvent-dependent ultrafast deactivation processes with phenylpropyl indigo derivatives: a step forward in the understanding of indigo decay mechanisms
Authors: Pinheiro Daniela , Cunha Carla , Pineiro Marta , Galvão Adelino M. , Seixas de Melo J. Sérgio
Published: November 2024

Two indigo derivatives, NPhC3Ind and N,N′PhC3Ind, exhibit unique decay pathways: NPhC3Ind shows ultrafast proton transfer in non-polar solvents and dimer-based emission in 2MeTHF, while N,N′PhC3Ind forms two excited conformers that collapse into one in 2MeTHF.
Influence of symmetry breaking on the absorption spectrum of crystal violet: from isolated cations at 5 K to room temperature solutions
Authors: Schäfer Alexander , Giannini Samuele , Strelnikov Dmitry , Mohr Theresa , Santoro Fabrizio , Cerezo Javier , Kappes Manfred M.
Published: November 2024

Theoretical and experimental spectroscopy of crystal violet resolves the influence of temperature and symmetry breaking on absorption properties in different environments.
Mechanistic study of DETA-modified CdS for carbon dioxide reduction
Authors: Guo Meiyan , Yang Wanxiang , Li Yi , Zhang Yongfan , Lin Wei
Published: November 2024

Theoretical calculations are used to investigate the impact of DETA-modified CdS surfaces on the product selectivity and thermodynamic properties of CO2 reduction.
Bifunctional heterobimetallic 3d–4f [Co(ii)-RE, RE = Dy, Eu, and Y] ionic complexes: modulation of the magnetic-luminescence behaviour
Authors: Bombaci Matteo , Lo Presti Francesca , Pellegrino Anna L. , Lippi Martina , Rossi Patrizia , Tacconi Leonardo , Sorace Lorenzo , Malandrino Graziella
Published: October 2024

Three heterobimetallic 3d–4f ionic complexes, where the 3d ion is cobalt(ii) and the 4f unit is formed by dysprosium(iii), europium(iii) or yttrium(iii), have been synthesized and characterized, showing intriguing optical and magnetic properties.
Synthesis and electrochemical properties of molybdenum nitrido complexes supported by redox-active NHC and MIC ligands
Authors: Leitner Daniel , Neururer Florian R. , Hohloch Stephan
Published: November 2024

We report the synthesis of a series of molybdenum nitrido complexes supported by bis-phenolate N-heterocyclic and mesoionic carbenes, to investigate their (electro-)chemical properties in the absence and presence of protons for ammonia production.
A multifunctional self-supporting LLTO/C interlayer for high-performance lithium–sulfur batteries
Authors: Zhang Yufei , Liu Xinhang , Jin Qi , Zhang Chi , Han Fengfeng , Zhao Yang , Zhang Lirong , Wu Lili , Zhang Xitian
Published: November 2024

The LLTO/C cell demonstrated a high capacity of 905.9 mA h g−1 with a decay rate of 0.069% per cycle over 1000 cycles at a current density of 5C with a sulfur loading of 1 mg cm−2.
Rational fabrication of an anionic zinc carboxylate framework as a fluorescent probe for 2,6-pyridinedicarboxylic acid
Authors: Xie Hui-Hui , Yu Hao , Xu Xiuling , Tang Si-Fu
Published: October 2024

An anionic zinc carboxylate framework has been fabricated as a fluorescent sensor for the detection of 2,6-pyridinedicarboxylic acid (DPA).
An enhanced Bi/nZVI activated molecular oxygen process for the degradation of sulfonamide antibiotics in a citrate buffering system
Authors: Su Xiaoming , Li You , Chen Ziqi , Jiang Shan , Gong Jianyu
Published: November 2024

Citric acid (CA) and sodium citrate (NaCA) have been effectively employed to synergize with bismuth-doped nanoscale zerovalent iron (Bi/nZVI) to degrade sulfonamide antibiotics (SAs) without the need for additional H2O2.
Modification of cobalt bis(dicarbollide) ions with nitrile groups on carbon atoms: a unique low-temperature skeletal rearrangement due to the specific electron-donor character of CN substitution
Authors: Tüzün Ece Zeynep , Hnyk Drahomír , Bavol Dmytro , Litecká Miroslava , Fanfrlík Jindřich , Grűner Bohumír
Published: November 2024

In contrast to 2D aromatics, the CN groups on the cobalt bis(dicarbollide) ion behave as electron donors. This induces a low temperature isomerization of an unstable 1,2-(CN)2 species into the isolated and structurally characterized 1,8-(CN)2 isomer.
Chemistry of organometallic nucleic acid components: personal perspectives and prospects for the future
Authors: Klarek Mateusz , Kowalski Konrad
Published: November 2024

Article summarizes over 12 years of studies on organometallic nucleic acid components in our laboratory. It outlines synthetic chemistry, redox, photophysical and biological properties alike. It also shows directions for future development.
Synthesis and anion binding properties of (thio)urea functionalized Ni(ii)-salen complexes
Authors: Payong Jae Elise L. , Léonard Nadia G. , Anderson-Sanchez Lauren M. , Ziller Joseph W. , Yang Jenny Y.
Published: November 2024

Symmetric (thio)urea and an unsymmetric urea functionalized salen complexes of Ni(II) were synthesized and studied for anion binding using 1H and 19F NMR spectroscopy and DOSY NMR experiments.
Evaluation of structurally related acyclic ligands OBETA, EHDTA, and EGTA for stable Mn2+ complex formation
Authors: Grattoni Elena , Travagin Fabio , Kálmán Ferenc , Baranyai Zsolt , Negri Roberto , Carniato Fabio , Giovenzana Giovanni B. , Platas-Iglesias Carlos , Botta Mauro
Published: November 2024

Structurally related heptadentate (OBETA, EHDTA) and octadentate (EGTA) ligands form Mn2+ complexes that exhibit distinct characteristics in terms of relaxivity, thermodynamic stability, and, most notably, kinetic inertness.
The effect of second coordination sphere interactions on the magnetic anisotropy of transition metals
Authors: Leiszner Sofie S. , Perfetti Mauro , Damgaard-Møller Emil , Chen Yu-Sheng , Iversen Bo B.
Published: October 2024

By investigating second coordination sphere effects on the magnetic anisotropy of a Co(ii) single molecule magnet (SMM), we aim to clarify their role in magneto-structural correlations to enhance the performance of transition metal SMMs.
Evidence of boride–borylene ligand-tautomerism leading to a remote C–C-bond and concomitant boryl ligand formation
Authors: Wehmeyer Frerk-Ulfert , Li Yinwu , Schlossarek Anne , Ke Zhuofeng , Langer Robert
Published: November 2024

The deprotonation of a formal pyridine-stabilised borylene donor ligand can result in two tautomers and finally leads to C–C-bond formation.
URMELL – part II: semi-explicit isoprene and aromatics gasSOA modelling
Authors: Luttkus Marie Luise , Hoffmann Erik Hans , Tilgner Andreas , Wackermann Jana , Herrmann Hartmut , Wolke Ralf
Published: November 2024

SOA formation was modelled with the CTM COSMO-MUSCAT equipped with URMELL comprising sophisticated isoprene and aromatic chemistry schemes directly coupling SOA formation to actual chemical processes including transport-related regime shifts.
Weaving electron-rich alkynes: a durable in situ skin for stabilizing zinc anodes
Authors: Liu Xin , Zhang Weimian , Liu Ying , Li Xiaodong , Zhang Deyi , Wang Kun , Liu Lifeng , Huang Changshui
Published: November 2024

An electron-rich alkyne of thiophdiyne (e-TDYP) is engineered in situ onto a zinc anode to regulate the EDL properties. The synergy between the conjugated thiophene and alkyne groups of e-TDYP facilitates the desolvation and ion-capture.
Applicability of β-lactamase entrapped agarose discs for removal of doripenem antibiotic: reusability and scale-up studies
Authors: Fatima Huma , Bhattacharya Amrik , Khare Sunil Kumar
Published: November 2024

Schematic diagram illustrating antibiotic removal via β-lactamase-entrapped agarose discs in a fixed-bed column bioreactor, highlighting the potential for scale-up.
A comparative study of 5-(chloromethyl)furfural and 5-(hydroxymethyl)furfural
Authors: Karimi Sabah , Gharouni Fattah Saeideh , Li Zheng , Zuo Miao , Nasrollahzadeh Mahmoud , Zeng Xianhai
Published: November 2024

CMF is often referred to as the “new HMF” and is a superior intermediate between biomass and valuable chemicals because of the notable distinctions between it and HMF. The Cl group unlocks the potential of CMF in nucleophilic substitution reactions.
Advances in catalytic chemical recycling of synthetic textiles
Authors: Moreno-Marrodán Carmen , Brandi Francesco , Barbaro Pierluigi , Liguori Francesca
Published: November 2024

Catalytic chemical depolymerisation is an emerging technology to recycle synthetic textiles and ultimately to enable a circular textile economy. Homogeneous and heterogeneous systems are reviewed.
Automated detection of element-specific features in LIBS spectra
Authors: Gajarska Zuzana , Faruzelová Anna , Képeš Erik , Prochazka David , Pořízka Pavel , Kaiser Jozef , Lohninger Hans , Limbeck Andreas
Published: November 2024

Comb algorithm: a novel semi-automatic approach to identify elemental lines in spectra obtained via laser-induced breakdown spectroscopy.
Determination of boron isotopic compositions in five fractions of soil boron: traces of the environmental behavior of boron in soil
Authors: Chen Xuejun , Xu Qingcai , Yan Li , Hao Xiaodong , Guan Xiaochen , Han Xiaopeng , Sun Aide , Chen Zhiqun , Liu Lihua , Zhu Zihao
Published: November 2024

A stepwise extraction method established for boron isotope measurement of five fractions in soil boron showed their feathered isotopic signals.
Perylene diimide architecture-based electromechanical sensors: a systematic experimental and theoretical framework for the comparative analysis and study of the transduction mechanism
Authors: Tiwari Aditya , Adepu Vivek , Fernandes Rikitha S. , Dey Nilanjan , Sahatiya Parikshit , Kanungo Sayan
Published: November 2024

Comparative study of functional-group engineered PDI-based breath and pressure sensors: from theory to fabricated devices.
Design and synthesis of (E)-3-benzylideneindolin-2-one derivatives as potential allosteric inhibitors of Aurora A kinase
Authors: Jiao YongLai , Zhong Jie , Xu JinFang , Ning ShaoBo , Liang TaiGang , Zhao MingZhu , Zhang Jian
Published: November 2024

The compound AK34, derived from Tripolin A, shows a pronounced inhibitory effect on Aurora A kinase with high affinity (IC50 = 1.68 μM, KD = 216 nM). SAR and molecular docking indicate that these (E)-3-benzylideneindolin-2-one derivatives tend to act on an allosteric Site 3 predicted by AlloReverse.
Adjuvant strategies to tackle mcr-mediated polymyxin resistance
Authors: Nuske Madison R. , Zhong Junlang , Huang Renjie , Sarojini Vijayalekshmi , Chen Jack L. Y. , Squire Christopher J. , Blaskovich Mark A. T. , Leung Ivanhoe K. H.
Published: November 2024

The emergence of the mobile colistin resistance (mcr) gene is a significant threat contributing to the worldwide antibiotic resistance crisis. This review discusses adjuvant strategies to restore polymyxin sensitivity in these resistant bacteria.
A practical guide for the assay-dependent characterisation of irreversible inhibitors
Authors: Mader Lavleen K. , Borean Jessica E. , Keillor Jeffrey W.
Published: November 2024

Kinetic evaluations for assay dependent characterization of irreversible inhibitors.
A porous network of boron-doped IrO2 nanoneedles with enhanced mass activity for acidic oxygen evolution reactions
Authors: Hu Fei , Huang Peiyu , Feng Xu , Zhou Changjian , Zeng Xinjuan , Liu Congcong , Wang Guangjin , Yang Xiaowei , Hu Huawen
Published: November 2024

Activity, stability, and cost are essential aspects in exploring high-performance IrO2-based OER electrocatalysts. This work strikes a balance among these aspects via B doping-driven 1D anisotropic growth of a porous network of IrO2 nanoneedles.
Porous pillar[6]arene-based polymers for reversible iodine capture
Authors: Lin Shujie , Zhang Ziliang , Gao Di , Chen Longming , Tian Chengyang , Chen Junyi , Meng Qingbin
Published: November 2024

Iodine in nuclear waste can cause serious environment pollution and health risks, and has thus driven more development of materials for iodine capture.
Investigating nalidixic acid adsorption onto ferrihydrite and maghemite surfaces: molecular-level insights via continuous-flow ATR-FTIR spectroscopy
Authors: Schuh Frantz Ana C. , Mezzetti Alberto , Seitsonen Ari Paavo , Nélieu Sylvie , Balan Etienne , Morin Guillaume , Carrier Xavier
Published: November 2024

In situ time-resolved ATR-IR investigation of the adsorption of nalidixic acid on iron oxides at the oxide/water interface.
Two novel fluorescence “turn on” probes based on pyrazolone and thiosemicarbazide for selective recognition of In3+
Authors: Zhang Heming , Lu Fengyuan , Che Yuanyuan , Li Xiaojuan
Published: November 2024

Highly selective fluorescence “turn on” probes (PTSC and TSC) based on a conjugate of pyrazolone and thiosemicarbazide were devised and synthesized.
Rational design of novel star-shaped organic molecules as hole-transporting materials in perovskite solar cells
Authors: Qin Ming , Zhu Wenjing , Liu Yue , Zhou Xin
Published: November 2024

Benzothiadiazole and benzoxadiazole compounds including terminal groups with higher planarity have better hole-transporting properties.
Solid supported synthesis of pyrazinyl and oxindolyl tethered ferrocenyl conjugates with unusual rotational flexibility as promising inhibitors of HEWL amyloid fibrillation and cytotoxicity
Authors: Halder Biplob , Mitra Amit , Mishra Ananya , Naik Lincoln , Sarkar Nandini , Dhiman Rohan , Chatterjee Saurav
Published: November 2024

Pyrazinyl and oxindolyl based bi-functionalized ferrocenyl conjugates with rotational flexibility, synthesized using redmud and rice husk ash as solid support, showed distinct amyloid inhibition with strong interactions in the amyloid prone region.
Macroscopic chiral symmetry breaking in gelation of Fmoc-amino acids: homochiral selective secondary nucleation promoted by the choice of solvent or stirring
Authors: Tashiro Kentaro
Published: November 2024

Homochiral selective secondary nucleation, promoted by the choice of solvent or stirring, was suggested as the key process for the emergence of macroscopic chiral symmetry breaking in the gelation of Fmoc amino acids.
Synthesis of the 5/5-spiroindimicin alkaloids: development of a general synthetic approach and biological investigations
Authors: Banerjee Ankush , Brisco Tiffany A. , Ray Sneha , Datta Arani , Zhang Xiaoyu , Zhang Zhen , Busse Alexander A. , Niederstrasser Hanspeter , Sumida Krissty , Posner Bruce A. , Wetzel Dawn M. , Phillips Margaret A. , Smith Myles W.
Published: October 2024

We describe the development of a unified approach to the synthesis of all known 5/5-spiroindimicin (SPM) alkaloids and their biological evaluation as antiparasitic agents.
Zero-dimensional cuprous halide scintillator with ultra-high anti-water stability for X-ray imaging
Authors: Lv Jing-Ning , Lin Na , Zhang Jia-Yi , Liu Yu-Meng , Niu Li-Chuang , Shi Jie , Lei Xiao-Wu , Chen Zhi-Wei
Published: November 2024

A cuprous hybrid halide with high efficient photoluminescence and anti-water stability was prepared by reasonably selecting a hydrophobic organic cation, which allows this halide as a high-performance scintillator for X-ray imaging.
Visible-light responsive defluorination-acyl fluoride exchange for photoclick labeling based on phenoxazine chromophores
Authors: Deng Lijun , Li Sitong , Zhang Cefei , Zhou Yuqiao , Su Zhishan , Hu Changwei , Zhao Xiaohu , Yu Zhipeng
Published: November 2024

We developed a new generation of photo-DAFEx reagents to realize photoaffinity labeling for drug discovery under 405 nm light control.
Enzyme-encapsulated metal–organic framework ZIF-8-mediated biosensor for ultrasensitive detection of urinary prostatic exosomal protein using a glucose meter
Authors: Lin Mutu , Wang Qiaohong , Dai Yun , Chen Jinyuan , Lin Yiming
Published: November 2024

An immune-sensing platform constructed using GOx@ZIF-8@Ab2 and PGM for sensitive, specific and rapid detection of PSEP in urine, which holds great promise as a home-use POCT platform for self-monitoring of chronic prostatitis.
Improved thermoelectric performance of PEDOT:PSS/Bi2Te3/reduced graphene oxide ternary composite films for energy harvesting applications
Authors: Rathi Vaishali , Singh Kamal , Parmar K. P. S. , Brajpuriya Ranjeet K. , Kumar Ashish
Published: November 2024

The schematic illustrates the process flow for preparing a PEDOT:PSS/Bi2Te3/rGO ternary composite film using the spin coating method.
LC-MS/MS characterization of pirtobrutinib impurities and product degradation: stability studies
Authors: Pavithra Modachakanahally K. , G. Chaya , Deepakumari Hemavathi N. , Revanasiddappa Hosakere D. , Mohammed Salah Jasim , Majdi Hasan Sh. , Alsabhan Abdullah H. , Ukkund Shareefraza J.
Published: November 2024

The degradation behaviour of pirtobrutinib was studied under various stress conditions, including heat, oxidation, hydrolysis, and photolysis, as per ICH guidelines Q1. Through LC-ESI-MS-MS studies, we were able to identify our DPs that were previously unknown.
Durable fluorinated cobalt oxyhydroxide/calcium alginate hydrogels for activating peroxymonosulfate to enable nearly 100% degradation of ciprofloxacin
Authors: Zeng Yunxiong , Zhang Zhilong , Zhan Xingyu , Hong Bo , Wang Xinqing , Xia Yingchun
Published: November 2024

Durable fluorinated cobalt oxyhydroxide/calcium alginate hydrogels for activating peroxymonosulfate to enable nearly 100% degradation of ciprofloxacin.
The performance of a very sensitive glucose sensor developed with copper nanostructure-supported nitrogen-doped carbon quantum dots
Authors: Aygun Aysenur , Ozveren Esra , Halvaci Ebru , Ikballi Damla , Elhouda Tiri Rima Nour , Catal Cansu , Bekmezci Muhammed , Ozengul Alper , Kaynak Idris , Sen Fatih
Published: November 2024

Synthesis of Cu@N-CQDs by an easy and fast hydrothermal synthesis method and a fluorescent sensor application for glucose detection were investigated.
Nanohexagonal iron barium titanate nanoparticles surface-modified NiFe2O4 composite screen-printed electrode for enzymatic glucose monitoring
Authors: Magar Hend S. , El Nahrawy Amany M. , Hassan Rabeay Y. A. , Abou Hammad Ali B.
Published: November 2024

Nanocomposites of iron barium titanate/NiFe2O4 (FBT/NF) were fabricated and used as nanostructure-based electrochemical biosensors for glucose detection in human blood samples with high precision compared to reference methods.
An enzyme-responsive double-locked amonafide prodrug for the treatment of glioblastoma with minimal side effects
Authors: Cheng Wei , Yang Yanli , Zhang Bo , Shao Chen-Wen , Chen Wei , Xia Ruimin , Sun Wenwei , Zhao Xiubo , Zhang Bing , Luo Xiangjie , James Tony D. , Qian Yong
Published: November 2024

We present a novel enzyme-triggered fluorogenic prodrug, termed AcKLP, that incorporates dual-locked enzyme activation, ensuring that the prodrug remains inactive until it confronts the unique enzymatic environment of glioblastoma cells.
Large second harmonic generation and birefringence from extended octupolar π-conjugated structures
Authors: Dou Danyang , Zhang Bingbing , Yang Daqing , Wang Ying
Published: November 2024

By adopting an extended octupolar π-conjugation strategy, two excellent optical functional materials with a strong SHG response and large birefringence were prepared.
High-performance and excellent thermal cycling stability of reversible protonic ceramic cells enabled by a promising Sr/Co-free PrNi0.5Fe0.5O3−δ air electrode
Authors: Seong Boseok , Yun Jiwon , Choi Sihyuk
Published: November 2024

The suppressed mismatch in thermal expansion coefficient between a thermomechanically durable Sr/Co-free PrNi0.5Fe0.5O3−δ air electrode and a typical BaZr0.4Ce0.4Y0.1Yb0.1O3−δ electrolyte leads to significantly enhanced thermal cycling stability.
Insights on the rate performance of polyaniline supercapacitors by integrated mathematical modeling and machine learning
Authors: Rahmanian Elham , Malekfar Rasoul , Sajedi-Moghaddam Ali
Published: November 2024

The workflow encompassing mathematical modelling, GBM-based prediction, and feature analysis.
A review of detecting Li plating on graphite anodes based on electrochemical methods
Authors: Chen Ruoxuan , Miao Sicheng , Jia Ye , Zhang Xuemei , Peng Jianan , Zhang Kailong , Wu Fanglin , Zhao Jiangqi , Li Zeheng , Cai Wenlong
Published: November 2024

This review systematically introduces the electrochemical methods for detecting lithium plating and provides an in-depth discussion on the relevant testing principles, advantages, and disadvantages.
A composite dielectric membrane with low dielectric loss for dendrite-free lithium deposition in lithium metal batteries
Authors: Ren Zetao , Gu Sichen , Li Tong , Peng Linkai , Zou Changhong , Kang Feiyu , Lv Wei
Published: November 2024

An organic–inorganic composite membrane, in which the inorganic LiNbO3 imparts a high dielectric constant and superior Li+ conductivity, while the organic PVDF lowers the overall dielectric loss, is synthesized and ensures a homogeneous Li+ deposition.
A Z-scheme photosensitive MOC/g-C3N4 composite catalyst for efficient visible-light driven half and overall water splitting
Authors: Li Xin-Ao , Tan Li-Lin , Wang Xiao-Lin , Liu Yang , Liang Zi-Zhan , Huang Jian-Feng , Xiao Li-Min , Liu Jun-Min
Published: November 2024

A photosensitive Pd3L2-type metal–organic cage (MOC-Q3) is successfully incorporated into IrO2/g-C3N4via non-covalent bonds to construct a Z-scheme single-atom IrO2/g-C3N4/MOC-Q3 photosystem for the overall splitting of water into H2 and O2.
Carbon quantum dot-mediated binary metal–organic framework nanosheets for efficient oxygen evolution at ampere-level current densities in proton exchange membrane electrolyzers
Authors: Ni Qianjia , Zhang Shiyuan , Wang Kang , Guo Huazhang , Zhang Jiye , Wu Minghong , Wang Liang
Published: November 2024

The widespread utilization of noble metal-based catalysts for the oxygen evolution reaction (OER) is hindered by their rarity and substantial expense, posing significant challenges for large-scale applications.