bluuebunny/crossref_metadata_2025_split huggingface dataset:
Neighbouring Synergy in High‐Density Single Ir Atoms on CoGaOOH for Efficient Alkaline Electrocatalytic Oxygen Evolution
Authors: Ma Peiyu , Cao Heng , Hao Qi , Wang Ruyang , Liu Wanting , Zuo Ming , Jia Chuanyi , Zhang Zhirong , Bao Jun 
Published: April 2024

AbstractThe catalytic performance of single‐atom catalysts was strictly limited by isolated single‐atom sites. Fabricating high‐density single atoms to realize the synergetic interaction in neighbouring single atoms could optimize the adsorption behaviors of reaction intermediates, which exhibited great potential to break performance limitations and deepen mechanistic understanding of electrocatalysis. However, the catalytic behavior governed by neighbouring single atoms is particularly elusive and has yet to be understood. Herein, we revealed that the synergetic interaction in neighbouring single atoms contributes to superior performance for oxygen evolution relative to isolated Ir single atoms. Neighbouring single atoms was achieved by fabricating high‐density single atoms to narrow the distance between single atoms. Electrochemical measurements demonstrated that the Nei‐Ir1/CoGaOOH with neighbouring Ir single atoms exhibited a low overpotential of 170 mV at a current density of 10 mA cm−2, and long‐durable stability over 2000 h for oxygen evolution. Mechanistic studies revealed that neighbouring single atoms synergetic stabilized the *OOH intermediates via extra hydrogen bonding interactions, thus significantly reducing the reaction energy barriers, as compared to isolated Ir single atoms. The discovery of the synergetic interaction in neighbouring single atoms could offer guidance for the development of efficient electrocatalysts, thus accelerating the world‘s transition to sustainable energy.
Zinc‐Ion Anchor Induced Highly Reversible Zn Anodes for High Performance Zn‐Ion Batteries
Authors: Zhou Shuang , Meng Xinyu , Chen Yining , Li Jianwen , Lin Shangyong , Han Chao , Ji Xiaobo , Chang Zhi , Pan Anqiang 
Published: April 2024

AbstractUnstable Zn interface with serious detrimental parasitic side‐reactions and uncontrollable Zn dendrites severely plagues the practical application of aqueous zinc‐ion batteries. The interface stability was closely related to the electrolyte configuration and Zn2+ depositional behavior. In this work, a unique Zn‐ion anchoring strategy is originally proposed to manipulate the coordination structure of solvated Zn‐ions and guide the Zn‐ion depositional behavior. Specifically, the amphoteric charged ion additives (denoted as DM), which act as zinc‐ion anchors, can tightly absorb on the Zn surface to guide the uniform zinc‐ion distribution by using its positively charged −NR4+ groups. While the negatively charged −SO3− groups of DM on the other hand, reduces the active water molecules within solvation sheaths of Zn‐ions. Benefiting from the special synergistic effect, Zn metal exhibits highly ordered and compact (002) Zn deposition and negligible side‐reactions. As a result, the advanced Zn||Zn symmetric cell delivers extraordinarily 7000 hours long lifespan (0.25 mA cm−2, 0.25 mAh cm−2). Additionally, based on this strategy, the NH4V4O10||Zn pouch‐cell with low negative/positive capacity ratio (N/P ratio=2.98) maintains 80.4 % capacity retention for 180 cycles. A more practical 4 cm*4 cm sized pouch‐cell could be steadily cycled in a high output capacity of 37.0 mAh over 50 cycles.
New enantioenriched β‐indolyl ketones as aromatase inhibitors: Unraveling heme–ligand interactions by MD simulation and MMPBSA analysis
Authors: Pasha Maira Hasnain , Gondal Humaira Yasmeen , Munir Shanza , Alhussain Sami A. , Zaki Magdi E. A. 
Published: April 2024

AbstractA series of enantioenriched β‐indolyl ketones as aromatase inhibitors (AI) is synthesized through the Michael‐type Friedel–Crafts alkylation of indole. A highly efficient bifunctionalized amino catalyst is developed to access structurally diverse β‐indolyl ketones in high yields (up to 91%) and excellent enantioselectivity (enantiomeric ratio up to 98:2). All the synthesized compounds demonstrated promising aromatase inhibitory potential, where ortho‐substituted analogs (3c and 3e) were found most active with IC50 values of 0.68 and 0.90 µM, respectively. Both of these compounds exhibited significant cytotoxicity (IC50 = 0.34 and 0.37 µM) against the MCF‐7 breast cancer cell line in the (3‐[4,5‐dimethylthiazol‐2‐yl]‐2,5‐diphenyl tetrazolium bromide) assay. Molecular docking studies of the synthesized compounds demonstrate favorable binding interactions with the estrogens controlling CYP19A1 (3EQM) and metabolizing CYP3A4 (5VCC) enzymes. Molecular dynamic (MD) simulation analysis revealed the essentiality of heme–ligand interactions to build a stable protein–ligand complex. An average root mean square deviation of 0.35 nm observed during a 100‐ns MD simulation and binding free energy in the range of −190 to −227 kJ/mol calculated by g_mmpbsa analysis authenticated the stability of the 3c–3EQM complex. ADMET and drug‐likeness parameters supported the suitability of these indole derivatives as the drug lead to develop potent inhibitors for estrogen‐dependent breast cancer.
How do life sciences cite social sciences? Characterizing the volume and trajectory of citations
Authors: Zhou Hongyu , Sun Beibei , Guns Raf , Engels Tim C. E. , Huang Ying , Zhang Lin 
Published: April 2024

AbstractSocial sciences are increasingly recognized as significant for building a sustainable world since the social perspective can assist researchers in other fields in navigating public controversy and designing more responsible interaction mechanisms between the natural and social systems. However, the question arises: to what extent do natural sciences rely on social science research in their studies? Examining life science publications from seven PLoS journals, this paper attempts to characterize the volume and trajectory of citations from life sciences to social sciences. We explore three core questions: To what extent do life sciences cite social sciences? What actors in the life sciences are citing social sciences? Which actors in the social sciences are being cited? Our analysis estimates social sciences influence 15%–19% of life science publications, contributing to 1.1%–1.5% of references in 2018. Social science citers are found across peripheral and central topics of life science disciplines. Cited social science publications exhibit various levels of interdisciplinarity and achieve the greatest citation impact among peers. Citations to social sciences are prevalent in both theoretically and methodologically oriented sections. We show empirically the increasing impact of social sciences on the development of the life sciences.
Metal‐Free Visible‐Light Catalytic Deoxygenation of Azaaryl N‐Oxides: Harnessing Photons for Efficient Greener Synthesis
Authors: Mandal Susanta , Phukan Kimron Protim , Basumatary Joneswar , Roy Biswajit Gopal 
Published: April 2024

AbstractRegio‐ and chemo‐selective functionalization of electron deficient azaarenes often required their transformations to corresponding N‐oxides and subsequent removal of oxygen after functionalization to get back the desired substituted azaarenes. An efficient metal‐free visible‐light photo‐redox catalytic deoxygenation of N‐oxides of azaheterocyclic compounds has been developed using acridinium based organo‐photocatalyst in blue LED light. High efficiency and mildness of this methodology has been demonstrated through higher deoxygenation yield of wide variety of azaheterocyclic N‐oxides with reactive functional groups. Robustness of the photocatalytic reduction has been demonstrated through easy scaling‐up of the reaction to gram level without much change in the reaction yield.
One–Pot Assembly of 2‐Trifluoromethyl Benzothiazole and Benzoselenazole via Copper–Mediated Three–Component Cascade Reaction
Authors: Huang Yangjie , You Chenhui , Hong Biqiong , Han Xiaoyan , Weng Zhiqiang 
Published: April 2024

AbstractA domino one–pot synthesis of 2‐(trifluoromethyl) benzothiazole via copper–mediated three–component cascade reaction starting from the easily accessible starting materials such as o‐iodoanilines, methyl trifluoropyruvate, and elemental sulfur is reported. The present strategy displayed a comprehensive substrate scope and good functional group tolerance and enabled access to a variety of substituted 2‐(trifluoromethyl) benzothiazoles. A 2‐(trifluoromethyl) benzoselenazole has also been synthesized utilizing this reaction methodology.
Fluoro and Trifluoromethyl Benzoyl Hypoiodite Complexes with Substituted Pyridines
Authors: Kolařík Václav , Rissanen Kari , Ward Jas S. 
Published: April 2024

AbstractBased on the prior observation of the trifluoroacetate hypoiodite, CF3C(O)OI, demonstrating the largest σ‐hole of a neutral halogen bond donor, a series of mono‐ and bis‐carbonyl hypoiodites utilising trifluoromethyl or fluorine substituents at various positions of a parent benzoyl skeleton have been synthesised. The carbonyl hypoiodite complexes were prepared via cation exchange of the silver(I) cations with iodine(I) from the respective silver(I) carboxylates and dicarboxylates as the synthetic precursors. A range of pyridinic Lewis bases of varying nucleophilicities were used to stabilise the carbonyl hypoiodites to further probe their properties. The silver(I) intermediates with these Lewis bases were also isolated for silver(I) pentafluorobenzoate, providing additional insight into the cation exchange reaction. All complexes were characterised both in solution (1H, 1H‐15N HMBC, 19F) and in the solid state (SCXRD), permitting insights into the formation of the elusive pyridine‐iodine(I) cation.
GABA and Glx predict EEG responses of visual sensitivity in autism
Authors: Sapey‐Triomphe Laurie‐Anne , Puts Nicolaas A. J. , Costa Thiago L. , Wagemans Johan 
Published: April 2024

AbstractThe mechanisms underlying atypical sensory processing in autism remain to be elucidated, but research points toward a role of the glutamatergic/GABAergic balance. To investigate the potential relationships between visual sensitivity and its molecular correlates in autism, we combined data from electroencephalography (EEG) and magnetic resonance spectroscopy (MRS) studies. Twenty autistic adults and sixteen neurotypical adults (NT) participated in both an EEG study assessing visual sensitivity (Sapey‐Triomphe et al., Autism Research, 2023) and in an MRS study measuring Glx and GABA+ concentrations in the occipital cortex (Sapey‐Triomphe et al., Molecular Autism, 2021). These studies revealed no group differences in neural detection thresholds or in Glx/GABA levels in the occipital cortex. Neural detection thresholds for contrast and spatial frequency (SF) were determined using fast periodic visual stimulations and neural frequency tagging. In the present study, Glx/GABA+ concentrations in the occipital cortex and neural detection thresholds did not differ between groups. Interestingly, lower Glx/GABA+ ratios were associated with lower contrast detection thresholds and higher SF detection thresholds. These correlations were also significant within the neurotypical and autistic groups. This report suggests that the Glx/GABA balance regulates visual detection thresholds across individuals. In both autistic and NTs, lower Glx/GABA ratios in the occipital cortex allow for better detection of visual inputs at the neural level. This study sheds light on the neurochemical underpinnings of visual sensitivity in autism and warrants further investigation.
Characterizing PFAS concentrations in drinking water treatment residuals
Authors: Murray Conner C. , Gorzalski Alexander S. , Rosenfeldt Erik J. , Owen Christine , Moody Chris 
Published: April 2024

AbstractWhile drinking water treatment plants (DWTPs) are not considered a source of per‐ and polyfluoroalkyl substances (PFAS), PFAS concentrate in treatment residuals relative to their source water concentrations. Regulatory actions considered for PFAS‐impacted residuals could affect the cost and viability of conventional residual management practices. This study estimated the annual quantity of residuals generated in the United States and presents a framework for understanding how PFAS may concentrate in these residual streams. Findings of this work indicate that PFAS may substantially impact DWTP residuals management, especially coagulation and softening solids, at concentration factors greater than 100 and spent adsorbents at PFAS concentration factors greater than 10,000. If potential regulatory actions were to apply to coagulation and softening residuals, those regulations must consider impacts on disposal of more than 420,000,000 wet tons of at‐risk DWTP residuals which are generated annually.
Bimetallic Selenide CuFeSe2 as Mg‐Storage Material for Rechargeable Magnesium Batteries
Authors: Kong Qinghong , Cui Lianmeng , Liao Xiaobin , Yu Ruohan , Jiang Yalong , Wang Junjun , Zhang Wenwei , Wang Yu , Zhang Lei , An Qinyou 
Published: April 2024

AbstractRechargeable magnesium batteries (RMBs) are appealing alternatives for energy storage systems based on the high theoretical capacity, low price and high security of the Mg metal anode. Nevertheless, the shortage of high‐performance cathode materials severely obstructs its development. As an important conversion material, transition metal selenides, with desirable theoretical capacity and weak bond energy (Mg−Se), have attracted more attention in recent years. In this study, CuFeSe2 (CFS) nanoparticles were produced by a hydrothermal approach and its feasibility as a cathode material for RMBs was further investigated. Given the synergistic effect between Cu and Fe, the optimized CFS shows a reversible capacity of 120 mAh g−1 at 100 mA g−1, outstanding long‐term cyclability (86 mAh g−1 at 1 A g−1 after 600 cycles), and prominent rate capability (85 mAh g−1 at 1 A g−1). Density functional theory (DFT) computations conclude CFS exhibits a suitable migration barrier for Mg2+ along the tunnel of 0.92 eV. An in‐depth investigation of the mechanism demonstrates that the Mg storage process can be divided into solid solution reaction and the conversion processes by ex‐situ techniques. This work contributes to further investigate the Mg2+ storage mechanism of cathode materials for RMBs.
Polymers and their engineered analogues for ocular drug delivery: Enhancing therapeutic precision
Authors: Biswas Arpon , Kumar Shivansh , Choudhury Abhijit Deb , Bisen Amol Chhatrapati , Sanap Sachin Nashik , Agrawal Sristi , Mishra Anjali , Verma Sarvesh Kumar , Kumar Mukesh , Bhatta Rabi Sankar 
Published: April 2024

AbstractOcular drug delivery is constrained by anatomical and physiological barriers, necessitating innovative solutions for effective therapy. Natural polymers like hyaluronic acid, chitosan, and gelatin, alongside synthetic counterparts such as PLGA and PEG, have gained prominence for their biocompatibility and controlled release profiles. Recent strides in polymer conjugation strategies have enabled targeted delivery through ligand integration, facilitating tissue specificity and cellular uptake. This versatility accommodates combined drug delivery, addressing diverse anterior (e.g., glaucoma, dry eye) and posterior segment (e.g., macular degeneration, diabetic retinopathy) afflictions. The review encompasses an in‐depth exploration of each natural and synthetic polymer, detailing their individual advantages and disadvantages for ocular drug delivery. By transcending ocular barriers and refining therapeutic precision, these innovations promise to reshape the management of anterior and posterior segment eye diseases.
Effective application of operator training simulator in experiential education
Authors: Bělohlav Vojtěch , Jirout Tomáš , Malecký Miroslav , Herink Tomáš 
Published: April 2024

AbstractConnecting the chemical industry with the academic environment has created a unique opportunity to apply experiential learning in many areas of teaching. A new approach of using the existing operator training simulator, which is basically a digital twin of a new dicyclopentadiene plant, was used to educate and train students from technical universities. Using this simulator, students can gain adequate knowledge for control, process optimization, and problem solving under nonstandard operating conditions. Simulating a dynamic process in the Aspen HYSYS interface along with elements of a real industrial control system and control interface, and especially the online visualization of the results, helps students understand the physicochemical principles through their own intervention and experience of the consequences. The training simulator's ability to accurately reflect ongoing processes can be verified by students during a guided tour of a production plant. The experience with student learning so far shows that this is a very attractive and, above all, effective tool for extending the teaching of chemical engineering, control, and automation of chemical processes.
A Review on Ethnobotany, Phytochemistry and Pharmacological Activities of Euphorbia antiquorum L.
Authors: Saikia Lunasmrita , Bhattacharyya Jyotirmoy , Sen Saikat , Dutta Partha Pratim 
Published: April 2024

AbstractEuphorbia antiquorum L. is a small plant in the Euphorbiaceae family that is found primarily in tropical and subtropical Asia. It has a long tradition of being utilized in Chinese, Ayurvedic, and other traditional systems for a variety of ailments. To date, More than 116 bioactive constituents were isolated from Euphorbia antiquorum, with diterpenoids being the most abundant. Extracts and isolated chemicals from various portions of the plant have demonstrated significant pharmacological activities such as anti‐inflammatory, analgesic, antidiabetic, anticancer etc. It is necessary to conduct an in‐depth investigation of the phytochemicals along with the pharmacological properties of E. antiquorum. This review summarised the knowledge of ethnobotany, phytochemistry and pharmacological activities of the plant which will provide a better understanding to clarify the traditional uses of the species and its relation to modern pharmacology which will ultimately pave the way for its clinical application.
Anti‐inflammatory Steroids from the South China Sea Sponge Spongia officinalis
Authors: Liu Jiao , Liu Zi‐Yi , Fu Yan , Gu Yu‐Cheng , Li Song‐Wei , Zhang Hai‐Yan , Guo Yue‐Wei 
Published: April 2024

AbstractOne new highly degraded steroid, namely 21‐nor‐4‐ene‐chaxine A (1) furnishing a 5/6/5‐tricyclic, along with one known related analogue (2), were isolated from the South China Sea sponge Spongia officinalis. Their structures including absolute configurations were established by extensive spectroscopic data analysis, TDDFT‐ECD calculation, and comparison with the spectral data previously reported in the literature. Compound 1 represent the new member of incisterols family with a highly degradation in ring B. In vitro bioassays revealed compound 2 exhibited significant anti‐microglial inflammatory effect on lipopolysaccharide (LPS)‐induced inflammation in BV‐2 microglial cells.
Transcatheter aortic valve implantation for pure aortic insufficiency in a patient following David‐type aortic valve‐sparing root replacement after aortic dissection—A successful off‐label procedure
Authors: Oztas Didem Melis , Ozdemir Emrah , Bauernschmitt Robert , Ugurlucan Murat 
Published: April 2024

AbstractTranscatheter aortic valve implantation (TAVI) has traditionally been indicated for the treatment of aortic stenosis. However, in this case report, we describe a successful TAVI procedure in a 46‐year‐old male patient who had previously undergone David aortic valve‐sparing aortic root replacement for type 1 aortic dissection. The patient presented with aortic valve insufficiency 4 years after the initial surgery and was subsequently treated with a 34 mm Medtronic CoreValve Evolut R prosthesis via TAVI. This case highlights the feasibility of TAVI as a viable treatment option for postoperative aortic valve insufficiency in patients with prior ascending aortic or aortic arch surgery.
Durable complete response to PET‐CT driven stereotactic radiation therapy plus pembrolizumab for pleomorphic Pancoast cancer: Case report and literature review
Authors: Castelluccia Alessandra , Sardaro Angela , Niccoli Asabella Artor , Pisani Antonio Rosario , Rubini Dino , Portaluri Maurizio , Tramacere Francesco 
Published: April 2024

Key Clinical MessagePET‐driven SBRT plus pembrolizumab as first‐line therapy against pleomorphic Pancoast cancer appears beneficial, probably due to high equivalent doses of SBRT on photopenic necrotic core and synergic immune system stimulation of immunoradiotherapy.
Evaluation of flow dynamics in distal stent graft‐induced new entry using 4D flow MRI
Authors: Sakakibara Kenji , Nakajima Hiroyuki , Hagihara Yudai , Nakamura Chie , Shikata Daichi , Takesue Yuki , Shiraiwa Satoru , Honda Yoshihiro , Kaga Shigeaki , Hamasaki Masahiro , Johno Hisashi 
Published: April 2024

Key Clinical MessageDistal stent graft‐induced new entry may occur after stent grafting for aortic dissection. Four‐dimensional magnetic resonance imaging is useful for predicting outcomes, showing accelerated flow and increased wall shear stress, indicating further false lumen expansion.
Distinctive Chiral Conformations Induced to Poly (naphthalene‐1,4‐diyl) by Helix–sense–selective Polymerization and Circularly Polarized Light Irradiation
Authors: Wang Qingyu , Son Ka , Pietropaolo Adriana , Fortino Mariagrazia , Ogasawara Masamichi , Ohji Takehito , Shimoda Shuhei , Bando Masayoshi , Nakano Tamaki 
Published: April 2024

AbstractOptically active poly(naphthalene‐1,4‐diyl) was prepared through helix–sense–selective polymerization of the corresponding monomers and also through circularly polarized light (CPL) irradiation, resulting in distinctive circular dichroism (CD) spectral patterns. Chirality of the helix–sense–selective polymerization ‐based polymer is ascribed to preferred–handed helicity while that of the CPL–based polymer to a non–helical, chiral conformation (‘biased–dihedral conformation’) with preferred–handedness which was stable only in the solid state. The helix of the helix–sense–selective polymerization–based polymer gradually racemized in tetrahydrofuran while it was stabilized by aggregate formation in a hexane–dichloromethane solution. Both helix–sense–selective polymerization‐ and CPL–based polymers exhibited efficient circularly polarized luminescence.
Coordination of a Phosphine‐Tethered Aminoborane to Group 10 Metals
Authors: Tiddens Martine R. , Kappé Bram T. , Smak Tom J. , Lutz Martin , Moret Marc‐Etienne 
Published: April 2024

AbstractWhile π‐complexes of C=C bonds are ubiquitous in organometallic chemistry, analogous complexes of the isoelectronic but strongly polarized B=N double bond of aminoboranes are extremely scarce. To address this gap, a diphosphine‐aminoborane ligand (PhDPBAiPr) is introduced and its coordination with group 10 metals is investigated. The B=N bond does not coordinate to the metal in Pt(0) and Pd(II) complexes. In contrast, side‐on coordination of the B=N bond is observed in the Ni(0) complex (PhDPBAiPr)Ni(NCPh), and the X‐ray crystal structure reveals B−N bond elongation compared to the free ligand. The choice of co‐ligand strongly influences the presence or absence of side‐on coordination at Ni(0) as evidenced by NMR spectroscopy. While the B=N π‐complex is geometrically similar to C=C analogues, a bonding analysis reveals that the interaction of the B=N motif with the electron‐rich Ni(0) center is best described as 3c4e hyperbond, in which Ni and N are competing for the empty orbital on B.