bluuebunny/crossref_metadata_2025_split huggingface dataset:
Linker Vacancy Engineering of a Robust ftw‐type Zr‐MOF for Hexane Isomers Separation
Authors: Guo Fu‐An , Wang Jing , Chen Cailing , Dong Xinglong , Li Xingyu , Wang Hao , Guo Peng , Han Yu , Li Jing 
Published: April 2023

AbstractDiscrimination of physically similar molecules by porous solids represents an important yet challenging task in industrially relevant chemical separations. Precisely controlled pore dimension and/or tailored pore surface functionality are crucial to achieve high‐efficiency separation. Metal‐organic frameworks (MOFs) are promising candidates for these challenging separations in light of their structural diversity as well as highly adjustable pore dimension/functionality. We report here a microporous, ftw‐type Zr‐based MOF structure, HIAM‐410 (HIAM=Hoffmann Institute of Advanced Materials), built on hexanuclear Zr6 cluster and pyrene‐1,3,6,8‐tetracarboxylate (ptc4−). Its crystallographic structure has been determined using continuous rotation electron diffraction (cRED) technique combined with Rietveld refinement against powder X‐ray diffraction data, aided by low‐dose high‐resolution transmission electron microscopy (HRTEM) imaging. The compound features exceptional framework stability that is comparable to the prototype MOF UiO‐66. Interestingly, the linker vacancies in the pristine MOF structure could be partially restored by post‐synthetic linker insertion. Its separation capability of hexane isomers is enhanced substantially upon the linker vacancy engineering. The restored structure exhibits efficient splitting of monobranched and dibranched hexane isomers at both room temperature and industrially relevant temperature.
Concise Synthesis of Chiral Tricyclic Lactams by Tandem Dynamic Kinetic Asymmetric Reductive Amination/Lactamization Using Ammonium Salts
Authors: Wang Jingxin , Shi Yongjie , Wang Fangyuan , Huang Fanping , Bai Shao‐Tao , Zhao Yu , Zhang Xumu 
Published: April 2023

AbstractThe atom‐ and step‐efficient synthesis of chiral fused tricyclic lactams from readily available ketoesters using cheap ammonium salts as the nitrogen source is reported. This ruthenium‐catalyzed system operates through an efficient tandem dynamic kinetic asymmetric reductive amination (ARA)/lactamization and produces chiral fused tricyclic lactams in high yields with excellent diastereo‐ and enantioselectivity (up to >99 % ee, >20 : 1 dr and 98 % yield). The robust method was also applied to the concise synthesis of key intermediates in the synthesis of rivastigmine analogues and chiral N‐heterocyclic carbene catalysts.
A Stress Self‐Adaptive Structure to Suppress the Chemo‐mechanical Degradation for High Rate and Ultralong Cycle Life Sodium Ion Batteries
Authors: Liu Yiming , Wang Jing , Shi Qinhao , Yan Mouhui , Zhao Shengyu , Feng Wuliang , Qi Ruijuan , Xu Jiaqiang , Luo Jiayan , Zhang Jiujun , Zhao Yufeng 
Published: April 2023

AbstractTransition‐metal phosphides (TMPs) as typical conversion‐type anode materials demonstrate extraordinary theoretical charge storage capacity for sodium ion batteries, but the unavoidable volume expansion and irreversible capacity loss upon cycling represent their long‐standing limitations. Herein we report a stress self‐adaptive structure with ultrafine FeP nanodots embedded in dense carbon microplates skeleton (FeP@CMS) via the spatial confinement of carbon quantum dots (CQDs). Such an architecture delivers a record high specific capacity (778 mAh g−1 at 0.05 A g−1) and ultra‐long cycle stability (87.6 % capacity retention after 10 000 cycles at 20 A g−1), which outperform the state‐of‐the‐art literature. We decode the fundamental reasons for this unprecedented performance, that such an architecture allows the spontaneous stress transfer from FeP nanodots to the surrounding carbon matrix, thus overcomes the intrinsic chemo‐mechanical degradation of metal phosphides.
Nickel‐Catalyzed Tunable Enantioconvergence and Kinetic Resolution in the Coupling of Tertiary Cyclobutenols with Arylboroxines
Authors: Yan Xufei , Zhu Yulei , Xia Ying 
Published: April 2023

AbstractWe report that a nickel catalyst system with a modified 1,1′‐spirobiindane‐7,7′‐diol‐phosphoramidite (SPINOL) as the chiral ligand can enable the coupling of tertiary cyclobutenols and arylboroxines in an enantioconvergent manner, providing cyclobutenes with an all‐carbon quaternary stereocenter in good yields (up to 84 % yield) with excellent enantioselectivities (up to >99 % ee). Moreover, the catalytic system can be applied in the kinetic resolution of cyclobutenols under slightly modified conditions, giving enantioenriched tertiary cyclobutenols with ansfactor of up to >200. The reaction uses free hydroxyl groups as the leaving group without additional activation while the strained ring remains untouched. Preliminary mechanistic studies reveal that the inherent discrepant reactivity of the two enantiomers is the key to the controllable enantioconvergent and kinetic resolution process.
Functionalized polyacrylonitrile particles as a promising support for the immobilization of laccase fromTrametes versicolor
Authors: Vieira Yago Araujo , Henriques Rosana Oliveira , Gurgel Danyelle , Hartmann Diana , Machado Ricardo Antonio Francisco , de Oliveira Débora , Oechsler Bruno Francisco , Furigo Agenor 
Published: April 2023

AbstractThis work evaluates the potential of polyacrylonitrile particles (PAN) as support for laccase fromTrametes versicolorimmobilization. The slurry polymerization method forms mesoporous particles with low surface area and low maximum pore volume in desorption. The particles were chemically modified by consecutive alkaline and acid hydrolysis, followed by amination and activation with glutaraldehyde to enzyme immobilization. The laccase immobilization yield was 99.48% and 14.29% using the functionalized and non‐functionalized particles, respectively. The enzyme activity was measured by the oxidation of 2,2′‐azino‐bis(3‐ethylbenzthiazoline‐6‐sulfonic acid) at different pHs and temperatures. The PAN/laccase derivative was hyperactivated at pH 3, up to 3 times higher than the free enzyme, and performed better at 50°C after 6 h of incubation, with relative activity up to 33% higher than the free enzyme. However, both enzymes denatured when the conditions reached pH 8 and 70°C. The PAN/laccase retained 89% of the initial activity after 30 days of storage at 5°C. It was possible to reuse the enzymatic derivative for 5 cycles, with up to 50% residual activity, under 50°C and pH 3. These results show the potential of this new support for laccase immobilization and further applications of industrial interest.
Investigating the Molecular Orientation and Thermal Stability of Spiro‐OMeTAD and its Dopants by Near Edge X‐Ray Absorption Fine Structure
Authors: Brady‐Boyd Anita , Hazeldine Kerry , Cross Rachel E. , Ren Gongxizi , Connell Arthur , Kershaw Christopher P. , Holliman Peter J. , Evans D. Andrew 
Published: April 2023

AbstractThis study describes the utilization of near edge X‐ray absorption fine structure (NEXAFS) to investigate the hole transporting material (HTM) 2,2ʹ,7,7ʹ‐tetrakis(N,N‐di‐p‐methoxyphenylamine)‐ 9,9ʹ‐spirobifluorene (Spiro‐OMeTAD) and its most common dopants, lithium bis‐(trifluoromethylsulfonyl) imide (LiTFSI), 4‐tert‐butylpiridine (tBP), and 2,3,5,6‐tetrafluoro‐7,7,8,8‐tetracyanoquinodimethane (F4‐TCNQ). By changing the angle of the sample with respect to the beam, the orientation of the molecules on the surface can be observed. The data suggest that it is difficult to determine any orientational preference for Spiro‐OMeTAD deposited on a surface due to the 3D propeller‐like geometry of this molecule. Both doped and undoped samples show thermal stability beyond the glass transition temperature of the molecules. Significant changes to the Spiro‐OMeTAD spectra are observed with the addition of the dopants, in particular the C K‐edge. Differences are also observed in the valence band spectra when dopants are added. It is also demonstrated how the doping combination of LiFTSI with tBP and, F4‐TCNQ act as p‐type dopants by altering the position of the HOMO levels. The F4‐TCNQ induces a larger change in the HOMO levels when compared to the LiTFSI and tBP. These results are important to increase the understanding of Spiro‐OMeTAD and the effect dopants have on this material for next generation solar cells.
Engineering Natural Layered Framework for Low and Anisotropic Thermal Conductivity
Authors: Li Yuanlong , Kong Mengruizhe , Bai Wei , Sun Liang , Li Huiyi , Xiao Chong , Xie Yi 
Published: April 2023

AbstractThe development of nano–manufacture technology in the twenty‐first century has paved the way for artificial nanostructure constructions like man–made superlattices, providing historical breakthroughs in thermal physics and thermoelectrics by the modulation of phonons. Still, high–performance thermal insulators haven't come into operation due to the arduousness, costing and unscalability of artificiality. Herein, intentional engineering on a so–called ‘natural superlattice’ with alternating PbSe– and Bi2Se3–layer crystal structure is brought forth to recreate the mechanism of artificial superlattices and boost phonon localization. The thermal conductivity notably shows a direction–specific reduction, leading to minimum approaching and enhanced anisotropy. The modification of the natural framework and its effects have been supported by various transport and structure studies. This work sets a generalizable example for natural layered material engineering that bridges between the inflexible, changeless but self–assembled natural layered compounds, and the highly efficient, delicately tailored but unscalable artificial superlattice complexes. The methodology promises new horizons for practicable thermal management.
Transition Characteristics of Non‐Hermitian Skin Effects in a Zigzag Lattice Without Chiral Symmetry
Authors: Wu Xiaoxiong , Wang Luojia , Chen Shihua , Chen Xianfeng , Yuan Luqi 
Published: April 2023

AbstractNon‐Hermitian systems recently have attracted tremendous attention due to their plentiful unique and fascinating properties, among which is the localization of an otherwise extensive bulk eigen‐state at the boundary when the open boundary condition (OBC) is imposed, an interesting phenomenon now referred to as non‐Hermitian skin effect (NHSE). Here, a non‐Hermitian Zigzag lattice model with/without chiral symmetry is investigated with respect to different nearest‐neighbor and long‐range hopping amplitudes and study the transition signature of NHSE by extracting information from the complex eigen‐energy spectra of the system under the periodic boundary condition (PBC), which is verified by the directional inverse participation ratio under OBC. Such an approach provides great simplicity in judging transitions of NHSE especially in lattices without chiral symmetry, where the obtained transition signatures are further confirmed by calculating the topological winding number of the energy under PBC. This work reveals a fundamental way to explore transitions of NHSE, and has a potential in helping understand more other complicated topological physics unique to non‐Hermitian systems.
Synergistically Improving the Stability and Operating Potential of Organic Cathodes for Sodium‐Ion Battery
Authors: Suriyakumar Shruti , Mazumder Aniruddha , Dilip Patoju Sai , Hariharan Mahesh , Shaijumon Manikoth M. 
Published: April 2023

AbstractEstablishing a sustainable energy solution is one of the most important issues in achieving a greener community. Given the geographically limited cobalt resources, the rising concerns about the growth of electric vehicle sectors driven by lithium‐ion batteries consisting of cobalt‐based cathodes have pushed the research community to probe alternate avenues. In this endeavor, employing organic electrodes can open the road to green and sustainable batteries. Among many new emerging candidates, polyimides are still being considered as cathode candidates owing to their tunability. This work envisaged tailoring the reduction potential and enhancing the cycling stability of a perylene polyimide‐based organic cathode through a dual modification strategy. The influence of the twist induced by chlorine functionality at the bay position of perylene diimide and the role of the linker is systematically summarized. The correlation between the reduction potentials and the electron‐withdrawing ability of the four‐chlorine bay‐substituent was supported by HOMO‐LUMO energy levels and orbital iso‐surface studies of the monomers. The accompanying thiourea linker group has significantly increased the cycling stability for 200 cycles at 1 A g−1 current density. This approach can be expanded to other organic battery chemistries for significantly enhanced electrochemical performance.
New Insights into Self‐Discharge and Heat Generation in Magnesium Batteries
Authors: Ul Mohsin Ijaz , Riedel Sibylle , Xiu Yanlei , Zhao‐Karger Zhirong , Ziebert Carlos 
Published: April 2023

AbstractMo6S8 in the Chevrel Phase (CP) and 14‐polyanthraquinone (14PAQ) cathode materials‐based coin cells were assembled against Mg‐foil as an anode by using 0.3 M magnesium tetrakis (hexafluoroisopropyloxy) borate Mg[B(hfip)4]2/dimethoxyethane (DME), 0.5 M Mg[B(hfip)4]2/DME and 0.5 M Mg[B(hfip)4]2/tetraglyme (G4) electrolytes. The heat generation of those three variants was compared using a sensitive MS80 Tian‐Calvet calorimeter. The Chevrel Phase Mo6S8 was found to generate less heat than the organic 14PAQ. However, its specific capacity was also comparatively lower than for the organic cathode material. It is equally important for battery kinetics to have a well‐designed electrolyte, therefore different solvents with the same electrolyte salt were utilized. Noticeable differences were observed and in tetraglyme solvent stable cycling and fewer self‐discharge phenomena were detected. However, the activation process needs more cycles to achieve the required capacity in the case of the Chevrel Phase. The generated heat during cycling indicated the high resistances, swelling/contraction in organic cathodes leading to higher heat generation, and poor capacity retention. To overcome self‐discharging in Mg batteries, side reactions/dissolution of cathode materials, electrolyte saturation and the formed interfaces on the anode side must be considered.
Adaptive data collection for intraindividual studies affected by adherence
Authors: Monacelli Greta , Zhang Lili , Schlee Winfried , Langguth Berthold , Ward Tomás E. , Murphy Thomas B. 
Published: April 2023

AbstractRecently, the use of mobile technologies in ecological momentary assessments (EMAs) and interventions has made it easier to collect data suitable for intraindividual variability studies in the medical field. Nevertheless, especially when self‐reports are used during the data collection process, there are difficulties in balancing data quality and the burden placed on the subject. In this paper, we address this problem for a specific EMA setting that aims to submit a demanding task to subjects at high/low values of a self‐reported variable. We adopt a dynamic approach inspired by control chart methods and design optimization techniques to obtain an EMA triggering mechanism for data collection that considers both the individual variability of the self‐reported variable and of the adherence. We test the algorithm in both a simulation setting and with real, large‐scale data from a tinnitus longitudinal study. A Wilcoxon signed rank test shows that the algorithm tends to have both a higher F1 score and utility than a random schedule and a rule‐based algorithm with static thresholds, which are the current state‐of‐the‐art approaches. In conclusion, the algorithm is proven effective in balancing data quality and the burden placed on the participants, especially in studies where data collection is impacted by adherence.
Digital by design approach to develop a universal deep learning AI architecture for automatic chromatographic peak integration
Authors: Satwekar Abhijeet , Panda Anubhab , Nandula Phani , Sripada Sriharsha , Govindaraj Ramachandiran , Rossi Mara 
Published: April 2023

AbstractChromatographic data processing has garnered attention due to multiple Food and Drug Administration 483 citations and warning letters, highlighting the need for a robust technological solution. The healthcare industry has the potential to greatly benefit from the adoption of digital technologies, but the process of implementing these technologies can be slow and complex. This article presents a “Digital by Design” managerial approach, adapted from pharmaceutical quality by design principles, for designing and implementing an artificial intelligence (AI)‐based solution for chromatography peak integration process in the healthcare industry. We report the use of a convolutional neural network model to predict analytical variability for integrating chromatography peaks and propose a potential GxP framework for using AI in the healthcare industry that includes elements on data management, model management, and human‐in‐the‐loop processes. The component on analytical variability prediction has a great potential to enable Industry 4.0 objectives on real‐time release testing, automated quality control, and continuous manufacturing.
Behavior of trifloxystrobin and propineb as combination product in tomato (Solanum lycopersicum) and their risk assessment for human health
Authors: Litoriya Nitesh S. , Patel Jignesh H. , Thakor Pritesh M. , Chauhan Nirmalsinh R. , Chawla Suchi , Shah Paresh G. 
Published: April 2023

AbstractFungicides have their own unique characteristics and modes of action; a combination formulation [combination product (combi product)] of trifloxystrobin and propineb was applied to tomatoes for their dissipation kinetics and to ensure consumer safety. The combi product was applied at a 10‐day interval with standard (61.25 + 1072.75 g a.i. ha−1) and double (122.5 + 2145.50 g a.i. ha−1) doses. The efficient analytical method was established using the quick, easy, cheap, effective, rugged, and safe (QuEChERS) approach followed by LC–MS. The maximum residue levels of 0.15 and 0.35 mg kg−1 of trifloxystrobin were detected in tomato fruits immediately after application at standard and double doses, respectively. The corresponding levels of propineb as carbon disulfide were 0.47 and 0.90 mg kg−1, respectively. Considering trifloxystrobin (0.7 mg kg−1) codex maximum residue limit and propineb as dithiocarbamate (3.0 mg kg−1) European Commission maximum residue limit in tomato, a pre‐harvest interval of 1 day can be proposed. The anticipated residue contributions of both fungicides were far less than the acceptable daily intake. The targeted hazard quotient and hazard index were also less than 1 for both fungicides. Furthermore, the theoretical maximum residue contribution was less than its maximum permissible intake, which indicates that the consumption of tomatoes containing the measured value of each fungicide residue could not pose any health risks.
Sevoflurane and desflurane effects on early cognitive function after low‐risk surgery: A randomized clinical trial
Authors: Kuzminskaite Vilma , Kontrimaviciute Egle , Kauzonas Evaldas , Slauzgalvyte Ieva , Bukelyte Greta , Bruzyte‐Narkiene Greta , Jatuzis Dalius 
Published: April 2023

AbstractBackground and objectivesDeleterious effects on short‐term and long‐term quality of life have been associated with the development of postoperative cognitive dysfunction (POCD) after general anesthesia. Yet, the progress in the field is still required. Most of the studies investigate POCD after major surgery, so scarce evidence exists about the incidence and effect different anesthetics have on POCD development after minor procedures. In this study, we compared early postoperative cognitive function of the sevoflurane and desflurane patients who experienced a low‐risk surgery of thyroid gland.Materials and methodsEighty‐two patients, 40 years and over, with no previous severe cognitive, neurological, or psychiatric disorders, appointed for thyroid surgery under general anesthesia, were included in the study. In a random manner, the patients were allocated to either sevoflurane or desflurane study arms. Cognitive tests assessing memory, attention, and logical reasoning were performed twice: the day before the surgery and 24 h after the procedure. Primary outcome, magnitude of change in cognitive testing, results from baseline. POCD was diagnosed if postoperative score decreased by at least 20%.ResultsMedian change from baseline cognitive results did not differ between the sevoflurane and desflurane groups (–2.63%, IQR 19.3 vs. 1.13%, IQR 11.0; p = .222). POCD was detected in one patient (1.22%) of the sevoflurane group. Age, duration of anesthesia, postoperative pain, or patient satisfaction did not correlate with test scores. Intraoperative temperature negatively correlated with total postoperative score (r = –0.35, p = .007).ConclusionsBoth volatile agents proved to be equivalent in terms of the early cognitive functioning after low‐risk thyroid surgery. Intraoperative body temperature may influence postoperative cognitive performance.
Non‐contact immunological signaling for highly‐efficient regulation of the transcriptional map of human monocytes
Authors: Hashoul Dina , Saliba Walaa , Broza Yoav Y. , Haick Hossam 
Published: April 2023

AbstractThe different immune system cells communicate and coordinate a response using a complex and evolved language of cytokines and chemokines. These cellular interactions carry out multiple functions in distinct cell types with numerous developmental outcomes. Despite the plethora of different cytokines and their cognate receptors, there is a restricted number of signal transducers and activators to control immune responses. Herein, we report on a new class of immunomodulatory signaling molecules based on volatile molecules (VMs, namely, volatile organic compounds [VOCs]), by which they can affect and/or control immune cell behavior and transcriptomic profile without any physical contact with other cells. The study demonstrates the role of VMs by analyzing non‐contact cell communication between normal and cancerous lung cells and U937 monocytes, which are key players in the tumor microenvironment. Integrated transcriptome and proteome analyses showed the suggested regulatory role of VMs released from normal and cancer cells on neighboring monocytes in several molecular pathways, including PI3K/AKT, PPAR, and HIF‐1. Presented data provide an initial platform for a new class of immunomodulatory molecules that can potentially mirror the genomic and proteomic profile of cells, thereby paving the way toward non‐invasive immunomonitoring.
An intelligent women safety app for educational campus
Authors: Kohli Priyanka , Singh Kawaljeet , Sidhu Brahmaleen K. 
Published: April 2023

AbstractWomen's safety is an essential and decisive issue in today's world. In these modern times, where technology has advanced a lot, women safety is still a matter of concern. In academic organizations, education for girls/women has become a hurdle. Education is a powerful weapon to end poverty and traditional rituals. Campuses of educational institutions have been highly affected directly or indirectly by various types of violence. Safety is a considerable factor for parents when choosing the campus for their children. Thus, it becomes the responsibility of the campus administration to provide a safe and secure environment. The paper highlights various research papers in the context of women's safety, campus safety, and women awareness. The Intelligent Women Safety App has been proposed with features like Authenticity by user and guard, Real‐Time Location of user and guard, Geo‐fencing technique, SOS facilities for the user. With the use of this app, the campus administration will attempt to provide a safe and secure environment especially for girls in the campus. Both girls and their parents will feel safe to undergo education effectively, and will help in the growth on the nation.