bluuebunny/crossref_metadata_2025_split huggingface dataset:
Single‐Atom Nickel on Carbon Nitride Photocatalyst Achieves Semihydrogenation of Alkynes with Water Protons via Monovalent Nickel
Authors: Jia Tongtong , Meng Di , Duan Ran , Ji Hongwei , Sheng Hua , Chen Chuncheng , Li Jikun , Song Wenjing , Zhao Jincai 
Published: January 2023

AbstractProspects in light‐driven water activation have prompted rapid progress in hydrogenation reactions. We describe a Ni2+−N4 site built on carbon nitride for catalyzed semihydrogenation of alkynes, with water supplying protons, powered by visible‐light irradiation. Importantly, the photocatalytic approach developed here enabled access to diverse deuterated alkenes in D2O with excellent deuterium incorporation. Under visible‐light irradiation, evolution of a four‐coordinate Ni2+ species into a three‐coordinate Ni+ species was spectroscopically identified. In combination with theoretical calculations, the photo‐evolved Ni+ is posited as HO−Ni+−N2 with an uncoordinated, protonated pyridinic nitrogen, formed by coupled Ni2+ reduction and water dissociation. The paired Ni−N prompts hydrogen liberation from water, and it renders desorption of alkene preferred over further hydrogenation to alkane, ensuring excellent semihydrogenation selectivity.
Guanidine Additive Enabled Intermolecularortho‐Phthalaldehyde‐Amine‐Thiol Three‐Component Reactions for Modular Constructions
Authors: Cheung Carina Hey Pui , Chong Tin Hang , Wei Tongyao , Liu Han , Li Xuechen 
Published: January 2023

AbstractRecently,ortho‐phthalaldehyde (OPA) is experiencing a renascence for the modification of proteins and peptides through OPA‐amine two‐component reactions for bioconjugation and intramolecular OPA‐amine‐thiol three‐component reactions for cyclization. Historically, small thiol molecules were used in large excess to allow for the intermolecular OPA‐amine‐thiol reaction forming 1‐thio‐isoindole derivatives. In this study, we discovered that guanidine could serve as an effective additive to switch the intermolecular OPA‐amine‐thiol three‐component reaction to a stoichiometric process and enable the modular construction of peptide‐peptide, and peptide‐drug conjugate structures. Thus, 12 model peptide‐peptide conjugates have been synthesized from unprotected peptides featuring all proteinogenic residues. Besides, 6 peptide‐drug conjugates have been prepared in one step, with excellent conversions and isolated yields. In addition, a conjugate product has been further functionalized by utilizing a premodified OPA derivative, demonstrating the versatility and flexibility of this reaction.
Electrocrystallization Regulation Enabled Stacked Hexagonal Platelet Growth toward Highly Reversible Zinc Anodes
Authors: Shen Zeyu , Mao Jiale , Yu Guoping , Zhang Weidong , Mao Shulan , Zhong Wei , Cheng Hao , Guo Junze , Zhang Jiahui , Lu Yingying 
Published: January 2023

AbstractRealizing durative flattened and dendrite‐free zinc (Zn) metal configuration is the key to resolving premature battery failure caused by the internal short circuit, which is highly determined by the crystal growth in the electrocrystallization process. Herein, we report that regulating the molecular structure of the inner Helmholtz plane (HIP) can effectively convert the deposition into activation control by weakening the solvated ion adsorption at the interface. The moderated electrochemical reaction kinetics lower than the adatom self‐diffusion rate steers conformal stratiform Zn growth and dominant Zn (0001) texture, achieving crystallographic optimization. Through in situ mediation of electrolyte engineering, orientational plating and stripping behaviors at edge‐sites and tailored solvation structure immensely improve the utilization efficiency and total charge passed of Zn metal, even under extreme conditions, including high areal capacity (3 mAh cm−2) and wide temperature range (−40–60 °C).
Pushing Differential Sensing Further: The Next Steps in Design and Analysis of Bio‐Inspired Cross‐Reactive Arrays
Authors: Fargher Hazel A. , d'Oelsnitz Simon , Diaz Daniel J. , Anslyn Eric V. 
Published: January 2023

AbstractDifferential sensing is a technique that uses an array of cross‐reactive receptors to create a unique fingerprint to detect analytes. Over the past two decades significant progress in the field has highlighted the power of this approach, enabling detection with commercially available or synthetically simple sensors, discrimination of structurally similar and challenging analytes, and low concentration detection. In this Concept paper, we briefly review developments in the field and highlight areas for future exploration. We believe there is still much room to grow, particularly in designing biosensor arrays, achieving simultaneous quantification of multiple analytes (i. e., multiplexing), and implementation of more advanced machine learning algorithms in array response analysis.
Unclonable fluorescence of MgO‐ZrO2:Tb3+ nanocomposite for versatile applications in data security, dermatoglyphics
Authors: Swathi B. N. , Krushna B. R. Radha , Daruka Prasad B. , Sharma S. C. , Subramanian Balanehru , Nagabhushana H. 
Published: January 2023

AbstractLatent fingerprints (LFPs) are one among the most important types of evidences at crime scenes because of the distinctiveness and tenacity of the friction ridges in fingerprints (FPs). Therefore, it is essential in forensic science to develop a reliable method to detect LFPs. Traditional detection methods still face a number of difficulties, such as limited sensitivity, low contrast, strong background, and complex processing stages. In this study, MgO‐ZrO2:Tb3+ (1–5 mol%) (MZ:Tb) nanocomposites (NCs) were prepared via a simple solution combustion (SC) method at low temperature. The photoluminescence (PL) investigation demonstrates that when excited at 379 nm, the produced NCs emits distinctive emission peaks of terbium ions (Tb3+). According to the photometric results, the NCs can be employed as warm light NCs and emit light in the green portion of the colour spectrum. The estimated optical band gap from diffuse reflectance spectra is found to be in the range 4.84–4.97 eV. Regardless of the type of surface being used, the optimized MgO‐ZrO2:Tb3+ (4 mol%) (MZ:4Tb) NCs has a strong ability to minimize background fluorescence interference. With high contrast LFP and I–V type of cheiloscopy, these NCs present a flexible fluorescent mark for the identification of levels 1–3 details in forensic investigation.
Are brain MRI abnormalities associated with the semiology of functional seizures?
Authors: Asadi‐Pooya Ali A. , Kerr Wesley T. , Karakis Ioannis , Kanemoto Kousuke , Daza‐Restrepo Anilu , Farazdaghi Mohsen , Horbatch Faith J. , Beimer Nicholas J. , Eliashiv Dawn E. , Risman Aida , Sugimoto Yuko , Giagante Brenda 
Published: January 2023

AbstractPurposeTo investigate whether radiologically apparent brain magnetic resonance imaging (MRI) abnormalities are associated with the functional seizure (FS) semiology.MethodsAll patients with a diagnosis of FS at the epilepsy centers at Shiraz University of Medical Sciences, Iran; Aichi Medical University Hospital, Japan; University of Michigan, USA; University of California, Los Angeles, USA; Emory University School of Medicine, USA; and Hospital el Cruce, Argentina, were studied.ResultsOne hundred patients were included; 77 (77%) had motor functional seizures. Lobar location of brain abnormality did not have an association with the semiology (p = .83). There was no significant difference between ictal behaviors in patients with frontal or parietal lesions compared to those with temporal or occipital lesions.ConclusionThere were no associations between functional seizure ictal behaviors and locations of the radiologically apparent brain MRI abnormalities. Further studies are needed to evaluate the underpinnings of varying behaviors in FS.
Evaluation of particle‐based smoothed particle hydrodynamics boundary handling approaches in computer animation
Authors: Akhunov Rustam , Winchenbach Rene , Kolb Andreas 
Published: January 2023

AbstractBoundary handling is an important aspect of fluid simulation, and several boundary handling approaches exist in smoothed particle hydrodynamics (SPH), which have individual strengths and weaknesses. However, comparing different boundary handling approaches is challenging as there is no common basis for evaluations, that is, no universal set of experiments with quantitative evaluation across different methods, especially within computer animation where many evaluations rely mainly on visual perception. This article proposes a set of experiments to aid the evaluation of the main categories of fluid‐boundary interactions that are important in computer animation, that is, no motion (resting) fluid, tangential and normal motion of a fluid with respect to the boundary, and a fluid impacting a corner. We propose ten experiments, comprising experimental setup and quantitative evaluation with optional visual inspections, that are arranged in four groups which focus on one of the main category of fluid‐boundary interactions. We use these experiments to evaluate three particle‐based boundary handling methods, that is, pressure mirroring, pressure boundaries, and moving least squares pressure extrapolation, in combination with two incompressible SPH fluid simulation methods, namely IISPH and DFSPH, to establish a quantifiable relation between different combinations of boundary handling with simulation approaches and the main categories of fluid‐boundary interactions. Finally, we summarize all results in a rating table and show how our experiments can be used to determine the promising method for specific requirements regarding a given constellation of fluid‐boundary interaction.
Cooperative Rare‐Earth/Lithium‐Mediated Conversion of White Phosphorus
Authors: You Qing , Zhang Jie , Zhang Fangjun , Cai Jiamin , Zhou Xigeng 
Published: January 2023

AbstractThe rare‐earth/lithium cooperative effect on functionalization of white phosphorus has been investigated. The reaction of diazabutadiene‐supported yttrium hydride chelated a LiPPh2 molecule (LY ⋅ THF)2(μ‐H)2[μ‐PPh2(Li)] (1, L=N,N’‐di(2,6‐diisopropylphenyl)‐1,4‐diazabutadiene) with P4 gave two novel mixed Y/Li multinuclear polyphosphorus complexes (LY ⋅ THF)2[cyclo‐P3]Li(THF)3 (2) and [Li(THF)4]+[(LY ⋅ THF)3(norborane‐P7)Li(THF)]− (3), accompanied with the elimination of diphosphorus compound Ph2PPPh2 (4) and H2. However, the comparative reaction of yttrium hydride (LY ⋅ THF)2(μ‐H)2 with P4 afforded a trinuclear yttrium pyramid‐P4 complex (LY ⋅ THF)3(μ3‐P(PH)3) (5). Further investigations show that 5 cannot continuously react with LiPPh2 to form 2 and 3, and LiPPh2 reacted with P4 to form a Zintl‐P7 lithium complex (TMEDA⋅Li)3(Zintl‐P7) (6) and 4. These results indicated that the cooperation of Y/Li for activation of P4 is a key for the formation of 2 and 3. All new compounds have been characterized by NMR spectroscopy and single‐crystal X‐ray diffraction studies.
Glass‐box molecular dynamics simulation for teaching the van der Waals interaction
Authors: Kraska Thomas 
Published: January 2023

AbstractDie molekulardynamische Simulation ist eine weit verbreitete Methode, die Einblicke in die submikroskopische Ebene von Vielteilchensystemen erlaubt und die Berechnung makroskopischer und struktureller Eigenschaften ermöglicht. Sie kann auch didaktisch hilfreich zur Vermittlung von Wechselwirkungen und den daraus resultierenden molekularen Prozessen sein. Der Umgang mit der Frage, wie eine solche Simulation abläuft, kann zum Verständnis chemischer Inhalte beitragen. Dieses „Wie“ erfordert eine Auseinandersetzung mit den Simulationsmethoden und den molekularen Modellen auf der Grundlage einsehbarer Programmcodes. Bei solchen Glass‐Box Simulationen ist der Code Teil der Behandlung chemischer Inhalte. Dabei wird informatisches Denken genutzt, um mit Algorithmen molekulare Vorgänge zu erläutern. In diesem Artikel werden die van der Waals‐Wechselwirkung, die Geschwindigkeitsverteilung sowie die Struktur von Fluiden und Feststoffen behandelt. Neben einer Visualisierung der submikroskopischen Prozesse ermöglicht dieser Ansatz auch Erkenntnisse über die Natur von Modellen. Hinzu kommt, dass Programmierfähigkeiten in den Naturwissenschaften von großer Bedeutung sind und auch im schulischen Bereich für die damit verbundenen Möglichkeiten sensibilisiert werden sollte.
A novel prognostic system combining carbonic anhydrase II and preoperative CA19‐9 for intrahepatic cholangiocarcinoma after curative resection
Authors: Zhang Jiawei , Huang Qiming , Yang Yi , Zhang Jiahui , Fang Xueting , Yang Yubin , Liang Huifang , Wang Wei , Wang Yanjun 
Published: January 2023

AbstractBackgroundThe role of carbonic anhydrase II (CAII) in intrahepatic cholangiocarcinoma (ICC) was investigated and a novel prognostic system combining CAII and preoperative carbohydrate antigen 19‐9 (CA19‐9) was established to predict the survival of patients with ICC after curative resection.MethodsA total of 110 patients who underwent curative‐intent resection for ICC between 2012 and 2020 were retrospectively analyzed. CAII in tumor and peritumor regions was examined by immunohistochemistry, and the relationships between clinicopathological factors and the prognostic value of CAII and CA19‐9 were analyzed.ResultsCAII was frequently downregulated in ICC tissues (p < .001). Multivariate analyses indicated that showed that both low CAII expression level and preoperative CA19‐9 ≥236 U/ml were independent risk factors for overall survival (OS) and recurrence‐free survival (RFS) in patients with ICC after radical resection. Survival analysis revealed that patients with high CAII and low CA19‐9 were significantly associated with a better OS and RFS (p < .001). The time‐dependent receiver operating characteristic curves showed that CAII + CA19‐9 had better prognostic predictive ability than CAII or CA19‐9 alone. The nomogram constructed on independent factors including T stage, lymph node metastasis, CA19‐9 (continuous variable), and CAII achieved C‐indexes of 0.754 (95% CI, 0.701–0.807) and 0.730 (0.674–0.785) for OS and RFS, respectively. The calibration curve revealed acceptable agreement between actual and predicted OS and RFS.ConclusionsThe combination of CAII and preoperative CA19‐9 is a novel and useful prognostic tool for predicting the survival of patients with ICC after curative resection and guiding clinical decisions.Plain Language Summary

Carbonic anhydrase II (CAII) was frequently downregulated in intrahepatic cholangiocarcinoma (ICC) tissues.

Survival analysis revealed that CAII is a novel independent factor for prognosis in patients with ICC after curative resection. CAII could be a useful prognostic marker for patients with ICC after surgery.

The combination of CAII and preoperative carbohydrate antigen 19‐9 is a novel and useful prognostic tool for predicting the survival of patients with ICC after curative resection and guiding clinical decisions.
The impact of mindfulness on cancer‐related cognitive impairment in breast cancer survivors with cognitive complaints
Authors: Melis Michelle , Schroyen Gwen , Leenaerts Nicolas , Smeets Ann , Sunaert Stefan , Van der Gucht Katleen , Deprez Sabine 
Published: January 2023

AbstractBackgroundInterventions that target cancer‐related cognitive impairment (CRCI) to improve the quality of life of cancer survivors are needed. In this study, the potential of a mindfulness‐based intervention to reduce CRCI in breast cancer survivors, compared with physical training and a wait list control group, was investigated.MethodsBreast cancer survivors with cognitive complaints (N = 117) were randomly allocated to a mindfulness (n = 43), physical training (n = 36), or wait list control condition (n = 38). Participants completed neuropsychological tests and questionnaires before the intervention, immediately after, and 3 months after intervention. The primary outcome measure was the change in cognitive complaints over time. Secondary outcomes were objective cognitive impairment and psychological well‐being. All outcomes were compared between groups over time using linear mixed models, including participants with missing values.ResultsOf the 117 included participants, 96 completed the three assessments. Participants in the three groups reported decreased cognitive complaints after intervention, without group differences. There were no between‐group differences in objective cognitive impairment after intervention compared with baseline. Compared with the wait list control group, participants reported increased mindfulness skills and reduced emotional distress after mindfulness and reduced emotional distress and fatigue after physical training.ConclusionContrary to the hypothesis, all groups reported an improvement in cognitive complaints over time. It is suggested that priming and acknowledgment of CRCI might alter the experience of cognitive impairment. Additionally, both mindfulness‐based intervention and physical training can improve psychological well‐being of breast cancer survivors with cognitive complaints.
Pharmacokinetics and Bioequivalence of the Lubiprostone Capsule in Healthy Chinese Subjects
Authors: Li Yuan , Yu Haitao , Xu Bing , Yuan Fang , Zhang Ping , Tu Shengqing , Zhou Yumeng , Li Xin 
Published: January 2023

AbstractA pharmacokinetic (PK) study and a bioequivalence (BE) study were conducted to investigate the PK characteristics and safety of lubiprostone in healthy Chinese subjects and to evaluate the BE between the test and the reference drugs. The PK study consisted of a fasting state cohort (a single dose of 24 µg of lubiprostone), a 2‐period crossover fasting and fed state cohort (a single dose of 48 µg of lubiprostone), and a multiple‐dose cohort (24 µg of lubiprostone twice daily). The BE study was a single‐dose, 2‐treatment, 4‐period, replicated crossover study. The plasma concentration of 15‐OH‐lubiprostone (M3) was measured by high‐performance liquid chromatography‐tandem mass spectrometry. The PK parameters were calculated using the noncompartment model with Phoenix WinNonlin. After a single dose of 24 ug of lubiprostone, the main PK parameters of M3 were 49.2 pg/mL, 74.0 h/pg/mL, and 1.1 hours for maximum plasma concentration (Cmax), area under the plasma concentration time curve from time 0 to the last time point, and t1/2, respectively. The main PK parameters of M3 showed dose‐proportional characteristics in the dose range of 24–48 µg. Food affects the PK parameters of M3. Compared to the fasting state, time to maximum plasma concentration was delayed, Cmax decreased slightly, while AUC increased significantly under the fed state. The test and reference products had similar PK parameters and were bioequivalent in the fed state.
Proposed spatio‐temporal features for human activity classification using ensemble classification model
Authors: Tyagi Anshuman , Singh Pawan , Dev Harsh 
Published: January 2023

SummaryClassifying human actions from still images or video sequences is a demanding task owing to issues, like lighting, backdrop clutter, variations in scale, partial occlusion, viewpoint, and appearance. A lot of appliances, together with video systems, human–computer interfaces, and surveillance necessitate a compound action recognition system. Here, the proposed system develops a novel scheme for HAR. Initially, filtering as well as background subtraction is done during preprocessing. Then, the features including local binary pattern (LBP), bag of the virtual word (BOW), and the proposed local spatio‐temporal features are extracted. Then, in the recognition phase, an ensemble classification model is introduced that includes Recurrent Neural networks (RNN 1 and RNN 2) and Multi‐Layer Perceptron (MLP 1 and MLP 2). The features are classified using RNN 1 and RNN 2, and the outputs from RNN 1 and RNN 2 are further classified using MLP 1 and MLP 2, respectively. Finally, the outputs attained from MLP 1 and MLP 2 are averaged and the final classified output is obtained. At last, the superiority of the developed approach is proved on varied measures.
Manipulator trajectory tracking based on adaptive fuzzy sliding mode control
Authors: Zhao Haoyi , Tao Bo , Ma Ruyi , Chen Baojia 
Published: January 2023

SummarySliding mode control is one of the common control methods for manipulators, but the discontinuity of sliding mode control can cause jitter and vibration of the manipulator system. This article takes the Dobot Magician manipulator as the research object and constructs a simplified model of the manipulator dynamics. And the adaptive fuzzy sliding mode control method is designed in combination with fuzzy control theory, which effectively solves the jitter problem of the control torque. In the MATLAB/Simulink simulation environment analysis show that the proposed adaptive fuzzy sliding mode control method solves the jitter problem in sliding mode control with good stability, robustness and tracking performance. By combining the adaptive fuzzy sliding mode control method with the manipulator and comparing the motion time of the same motion trajectory with the PID control method in Dobot Studio, the hardware experiment results effectively verify the feasibility and effectiveness of the designed control method.
Orange Peel Biomass‐derived Carbon Supported Cu Electrocatalysts Active in the CO2‐Reduction to Formic Acid
Authors: Miah Tanvir , Demoro Palmarita , Nduka Izuchika , De Luca Federica , Abate Salvatore , Arrigo Rosa 
Published: January 2023

AbstractWe report a green, wet chemistry approach towards the production of C‐supported Cu electrocatalysts active in the CO2 reduction to formic acid. We use citrus peels as a C support precursor and as a source of reducing agents for the Cu cations. We show that orange peel is a suitable starting material compared to lemon peel for the one‐pot hydrothermal synthesis of Cu nanostructures affording better Cu dispersion as well as productivity and selectivity towards formic acid. We rationalize this finding in terms of the beneficial chemical composition of the orange peel, which favors both the reduction of the Cu precursor as well as the carbon matrix. This work demonstrates new viable opportunities for the reuse of citrus waste on a rational basis.
Antioxidant Activities of Hydroxylated Naphthalenes: The Role of Aryloxyl Radicals
Authors: Lino Valeria , Manini Paola , Galeotti Marco , Salamone Michela , Bietti Massimo , Crescenzi Orlando , Napolitano Alessandra , d'Ischia Marco 
Published: January 2023

AbstractHerein is delineated a first systematic framework for the definition of structure‐antioxidant property relationships in the dihydroxynaphthalene (DHN) series. The results obtained by a combined experimental and theoretical approach revealed that 1,8‐DHN is the best performing antioxidant platform, with its unique hydrogen‐bonded peri‐hydroxylation pattern contributing to a fast H atom transfer process. Moreover, the comparative analysis of the antioxidant properties of DHNs carried out by performing DPPH and FRAP assays and laser flash photolysis experiments, revealed the higher antioxidant power associated with an α‐substitution pattern (i. e. in 1,8‐ and 1,6‐DHN) with respect to DHNs exhibiting a β‐substitution pattern (i. e. in 2,6‐ and 2,7‐DHN). DFT calculations and isolation and characterization of the main oligomer intermediates formed during the oxidative polymerization of DHNs supported this evidence by providing unprecedented insight into the generation and fate of the intermediate naphthoxyl radicals, which emerged as the main factor governing the antioxidant activity of DHNs.