bluuebunny/crossref_metadata_2025_split huggingface dataset:
Rechargeable Lithium‐Hydrogen Gas Batteries
Authors: Liu Zaichun , Ma Yirui , Ali Khan Nawab , Jiang Taoli , Zhu Zhengxin , Li Ke , Zhang Kai , Liu Shuang , Xie Zehui , Yuan Yuan , Wang Mingming , Zheng Xinhua , Sun Jifei , Wang Weiping , Meng Yahan , Xu Yan , Chuai Mingyan , Yang Jinlong , Chen Wei 
Published: November 2024

AbstractThe global clean energy transition and carbon neutrality call for developing high‐performance batteries. Here we report a rechargeable lithium metal ‐ catalytic hydrogen gas (Li−H) battery utilizing two of the lightest elements, Li and H. The Li−H battery operates through redox of H2/H+ on the cathode and Li/Li+ on the anode. The universal properties of the H2 cathode enable the battery to demonstrate attractive electrochemical performance, including high theoretical specific energy up to 2825 Wh kg−1, discharge voltage of 3 V, round‐trip efficiency of 99.7 %, reversible areal capacity of 5–20 mAh cm−2, all‐climate characteristics with a wide operational temperature range of −20–80 °C, and high utilization of active materials. A rechargeable anode‐free Li−H battery is further constructed by plating Li metal from cost‐effective lithium salts under a low catalyst loading of <0.1 mg cm−2. This work presents a route to design batteries based on catalytic hydrogen gas cathode for high‐performance energy storage applications.
Ester formation during fatty acid methyl esters oxidation
Authors: Savel'ev E. A. , Cherepanova A. D. , Sapunov V. N. 
Published: November 2024

AbstractThe oxidation processes of unsaturated fatty acid methyl esters (FAMEs) and vegetable oils with molecular oxygen, proceeding through a radical mechanism, lead to the formation of a wide range of compounds. The primary oxidation products, hydroperoxides, undergo further decomposition to form products with a lower molecular weight or participate in cross‐linking reactions leading to the accumulation of products with a higher molecular weight than the raw material. A number of researches note an increase concentration of oligomeric products and esters during the oxidation of FAME. The study of literary sources made it possible to establish that the accumulation of these substances correlates with each other. The mechanisms of ester formation described in the literature suggest the direct participation of either acids or hydroperoxides in these reactions. The work examines the main ways of accumulation of heavy products and “new” esters during the oxidation of FAMEs.
Preparation of Nitrogen‐Phosphorus‐Silicon Synergistic Intumescent Flame Retardant and Its Effect on the Flame Retardancy of Waterborne Polyurethane
Authors: Li Guorong , Duan Baorong , Leng Guorui , Xiu Xiaolu , Wang Shanshan , Li Song , Zhao Wenwen , Liu Junjie , Qu Jiale 
Published: November 2024

ABSTRACTWaterborne polyurethane is widely used across various industries, including construction, automotive, leather, and thermal insulation, due to its exceptional properties such as lightweight, thermal insulation, and corrosion resistance. However, its susceptibility to combustion significantly limits its utility, highlighting the critical need for integrating flame retardants into polyurethane formulations. This study focuses on the synthesis of a novel hyperbranched flame retardant, HBNPSi, achieved by manipulating the proportions of 10‐(2′,5′‐dihydroxyphenyl)‐9,10‐dihydro‐9‐oxa‐10‐phospha‐phenanthrene‐10‐oxide (DOPO‐BQ), 1,3,5‐trihydroxyethylcazinone (THC), and isocyanatopropyltrihydroxyethylsilane (IPTS) as the constituent materials. The structural characteristics of the flame retardant were analyzed using infrared spectroscopy, carbon residue analysis, swelling height measurements, and x‐ray spectroscopy (EDS). HBNPSi was then incorporated as a reactive monomer in the pre‐polymerization reaction of aqueous polyurethane to produce a hyperbranched flame‐retardant polyurethane. The flame‐retardant properties were assessed through various tests, including oxygen index, vertical and horizontal combustion, thermo‐red in‐line, and cone calorimetry. Notably, the introduction of DOPO as a flame retardant in a ratio of BQ:THC = 2:1 resulted in an oxygen index of 29% and achieved a V‐0 flame‐retardant rating. Additionally, the decomposition temperature increased from 250°C to 300°C, while the heat release rate (HRR) decreased by 47.8%, total heat release (THR) decreased by 28.2%, and total smoke production (TSP) was reduced by 46.2%.
Metal Additive–Free Iodine–Promoted Reorganization of Ynamide‐Ynes and Stereoselective 1,2‐Diiodination
Authors: Reddy Mutra Mohana , Chandana T. L. , Wang Yun‐Jou , Wang Jeh‐Jeng 
Published: November 2024

AbstractWe report a metal additive–free iodine‐promoted one‐step structural reorganization of ynamide‐ynes and simultaneous stereoselective 1,2‐diiodination of the migrated alkyne to form stereospecific tetrasubstituted alkenyl diiodo‐tethered indoles (E‐isomer). Molecular iodine is cost effective, user friendly, less toxic, commercially available, and easy to handle. The key features of the reaction include metal–and additive–free environment, selectivity, structural reorganization, mild reaction conditions, simple workup, and gram‐scale synthesis. This transformation generates multiple bonds [nitrogen (N)‐carbon (C)sp2, Csp2−Csp2, 2 Csp2‐iodine (I)] via N−Csp bond cleavage in ynamide‐ynes.
Effects of Silicon Concentration and Synthesis Duration on Lignin Structure: A Spectroscopic and Microscopic Study
Authors: Djikanović Daniela , Jovanović Jelena , Kalauzi Aleksandar , Maksimović Jelena Dragišić , Radotić Ksenija 
Published: November 2024

ABSTRACTSilicon (Si) is a highly abundant mineral in Earth's crust. It plays a vital role in plant growth, providing mechanical support, enhancing grain yield, facilitating mineral nutrition, and aiding stress response mechanisms. The intricate relationship between silicification and lignin chemistry significantly impacts cell wall structure. Yet, the precise influence of Si on lignin synthesis remains elusive. This study investigated the interaction between Si and lignin model compounds during in vitro synthesis. Employing spectroscopic and microscopic analyses, we delineated how Si concentrations modulate lignin polymerization dynamics, particularly affecting molecular conformation and aggregation behavior over time. Fluctuations in the polymer structure are directly related to both the synthesis time and the concentration of silica. Our results demonstrate that lower Si concentrations promote the aggregation of lignin oligomers into larger particles, while higher concentrations increase the possibility of oligomer repulsion, thus preventing particle growth. These findings elucidate the intricate interplay between Si and lignin, which is crucial for understanding plant cell wall structure and stress resilience. Moreover, the results provide insights for developing lignin‐silica materials with increasing applications in industry and medicine.
Exploration of the Out‐of‐Phase Phenomenon in Shake Flasks by CFD Calculations of Volumetric Power Input, kLa Value and Shear Rate at Elevated Viscosity
Authors: Dinter Carl , Gumprecht Andreas , Menze Matthias Alexander , Azizan Amizon , Hansen Sven , Büchs Jochen 
Published: November 2024

ABSTRACTCulture broth with secreted macromolecules and culture broth of filamentous fungi showing disperse growth exhibit elevated viscosity, usually with shear‐thinning flow behavior. High viscosity, however, poses a serious challenge in the production and research of these compounds and organisms. It commonly causes insufficient mixing and oxygen transfer in large‐ and small‐scale bioreactors. Computational Fluid dynamics (CFD) has been proven to be a valuable tool for the computation of important bioprocess parameters. The published literature for small‐scale shaken bioreactors, especially shake flasks, however, almost exclusively focuses on water‐like viscosity. In this paper, a previously published CFD model for 250 mL shake flasks was used to simulate experiments at high viscosities of up to 100 mPa·s. Compared to experimental data, the CFD model accurately predicted the liquid distribution and computed the volumetric power input with a deviation of less than 7% and the kLa value within a factor of two, compared to the kLa correlation from Henzler and Schedel. Furthermore, a novel approach to compute the shear rate was tested. Lastly, new insights into the out‐of‐phase phenomenon were gained. The presented data confirms the usefulness of the already established critical phase numbers of 0.91 and 1.26, while underlying the fundamentally smooth transition from in‐phase to out‐of‐phase operating conditions.
Socio Emotional Learning Within Prison Walls: The Effects of GRIP Program (Guiding Rage into Power) as Perceived by Participant and Non Participant Incarcerated Persons
Authors: Calhoun Sarah , Maggioni Mario A. , Paulle Bowen , Regalia Camillo , Rossignoli Domenico 
Published: November 2024

ABSTRACTLong‐term imprisonment often results in negative psychological and behavioural effects that hinder effective reintegration into society, exacerbating antisocial behaviour and increasing recidivism rates. In response to a Supreme Court mandate, California, the state with the second‐largest prison population in the United States, embarked on a significant prison downsizing initiative. Designed to help violent offenders develop emotional intelligence, mindfulness, and understanding of victim impact, Guiding Rage into Power (GRIP) is an example of a rehabilitation program expanding within California's state prison system in part because it has generated promising results. Building on previous investigations of the same program, this study evaluates the effectiveness of GRIP in altering incarcerated men's self‐perceptions and observed behaviours, with a focus on trust and self‐control. Employing a mixed‐methods approach, including a qualitative photo elicitation task and psychological scales, data were collected from GRIP and non‐GRIP participants in two California prisons. GRIP participants demonstrated a profound commitment to self‐awareness and transformation, as evidenced by their narratives and photo choices. Differential levels of trust between the two groups also predicted distinct outcomes in the photo elicitation task. While this study has limitations, it underscores GRIP's potential to challenge entrenched identities and foster positive internal changes, paving the way for future research to assess broader program impacts. Please refer to the Supplementary Material section to find this article's Community and Social Impact Statement.
Proteomic analysis of serum from a MeCP2 patient reveals an arginine biosynthesis pathway affected by the p.Lys254* variant
Authors: Gong Xiaoqin , Wang Tuanmei , Chen Anji , Ouyang Geng , Lv Mengmei , Gao Jianxin , Yu Baomei , Wu Min , Qi Huaxue , Zhu Yunsu , Dai Jinjin , He Jun , Liu Jiyang , Peng Xiangwen 
Published: November 2024

Key Clinical MessageThis study reports a Chinese male patient with a novel MeCP2 p.Lys254*variant. Upon birth, the patient presented with typical symptoms, such as abnormal electroencephalogram, immature sleep rhythm, hypotonia, feeding difficulties, pulmonary fluid accumulation, horizontal fissures in the lungs, hypoventilation, and heart defects.AbstractMeCP2 is a gene located on the X chromosome and the main pathogenic gene responsible for Rett syndrome, which mainly occurs in females. Herein, we identified a male patient with a novel MeCP2 p.Lys254* variant through whole‐exome sequencing, although both parents are wild type. Upon birth, the patient presented with typical symptoms, such as abnormal electroencephalogram, immature sleep rhythm, hypotonia, feeding difficulties, pulmonary fluid accumulation, horizontal fissures in the lungs, hypoventilation, and other symptoms. Period of breathing support, but also found that the boy had a heart defect and horizontal fissure in the lungs. Our discovery of a new spontaneous MeCP2 nonsense mutation enriches the understanding of Rett syndrome and provides a reference for its early diagnosis and treatment.
Maxillary Sinusitis Following Orthognathic Surgery: Should It Be Considered Odontogenic Sinusitis?
Authors: Imbrogno Giorgio , Lorenzi Andrea , Borloni Roberto , Scaini Riccardo , Testori Tiziano , Felisati Giovanni , Saibene Alberto Maria , Craig John R. 
Published: November 2024

ABSTRACTMaxillary sinusitis is a recognized complication following dental procedures, but its occurrence after orthognathic surgery, such as Le Fort osteotomies, remains less documented. This case report presents a 58‐year‐old female who developed unilateral maxillary sinusitis 23 years post‐orthognathic surgery. The patient was asymptomatic, aside from occasional cacosmia, and was incidentally found to have sinus opacification on a computed tomography (CT) scan performed for implant‐prosthetic rehabilitation. Nasal endoscopy revealed purulence and mucosal edema, prompting endoscopic sinus surgery (ESS). Intraoperatively, purulent material and fungal debris were removed from the maxillary sinus, confirming bacterial sinusitis with a concurrent fungal ball. S. salivarius and Klebsiella species were identified from the cultures. The patient's condition improved following the removal of both the sinus contents and the retained titanium plates and screws. This case underscores the potential for maxillary sinusitis to develop long after orthognathic surgery, particularly in the presence of retained dental hardware. It highlights the importance of thorough imaging and endoscopic evaluation in patients with a history of dental or facial surgeries presenting with sinonasal symptoms. Additionally, it raises questions about the role of retained hardware in the persistence or recurrence of infection and the possible association with fungal ball formation. The need for further research to establish guidelines for the management of sinusitis in such contexts, particularly regarding the removal of facial hardware, is emphasized.
Dental Implications of Very Long‐Chain Acyl‐CoA Dehydrogenase Deficiency: A Comprehensive Case Report and Literature Review
Authors: Alshammari Abdullah Faraj , Aledaili Ebtsam Abdullah , Alrimali Jawaher Saad , Alhamazani Bander Mushawwah , Alkurdi Khlood Abdulkader 
Published: November 2024

ABSTRACTThis case report discusses the pathophysiology, clinical manifestations, and dental implications of very long‐chain acyl‐CoA dehydrogenase deficiency (VLCADD). If undiagnosed, VLCADD can be life‐threatening. Dental professionals must ensure patient safety through adequate knowledge, proper nutrition and glucose management, as well as genetic counseling in cases of consanguineous marriages.
Exploring Mechanistic Details and Catalyst Resilience in Electrocatalytic Water Oxidation With a Cu(II) Complex Bearing a Redox‐Active Ligand
Authors: Biswas Sachidulal , Chowdhury Srijan Narayan , Das Saikat , Bose Suranjana , Debgupta Joyashish , Paul Satadal , Biswas Achintesh N. 
Published: November 2024

AbstractHerein, we report that a copper complex [Cu(dpaq)](ClO4) (1) (H‐dpaq = 2‐[bis(pyridin‐2‐ylmethyl)]amino‐N‐quinolin‐8‐yl‐acetamide) acts as a molecular water oxidation catalyst (WOC) under strong basic condition. Complex 1 oxidizes water to dioxygen in 0.1 M phosphate buffer solution at pH 12.0, exhibiting a turnover frequency of 3.1 × 102 s−1 at a low overpotential (η) of ∼550 mV versus NHE at 1 mA cm−2. A turnover number of 4.0 can be obtained during controlled potential electrolysis (CPE) using 0.25 mM complex 1 at a potential of 1.5 V at pH 12.0 for 3 h. Postelectrolysis analysis, rinse tests, and chelating assays collectively support the homogeneous nature of the electrocatalyst. Mechanistic investigations and quantum chemical calculations reveal a pathway wherein two successive ligand‐centered oxidations transform the catalyst into a Cu(II)(dpaq•)O•. intermediate. Absence of any metal centered oxidation renders the oxidized intermediate less electrophilic, resulting in the survival of the methylene groups present on the ligand backbone against oxidation. The formation of the O─O bond is proposed to proceed via two consecutive single electron transfers (SET) from incoming hydroxide ions to the formal CuIV–oxo species.
Effects of rhizobacteria producing deaminase enzymes for aminocyclopropane‐1‐carboxylate on drought tolerance and post‐stress recovery in creeping bentgrass under field conditions
Authors: Errickson William , Huang Bingru 
Published: November 2024

AbstractSome endophytic rhizobacteria, including species producing deaminase enzymes for 1‐aminocyclopropane‐1‐carboxylic acid (ACC) suppressing ethylene production (ACCd), form symbiosis with plant roots to enhance plant growth and stress tolerance. The objectives of this study were to determine growth‐promoting effects and effective rates of inoculation with ACCd‐producing Paraburkholderia aspalathi (WSF23 and WSF14) on creeping bentgrass (Agrostis stolonifera L.) performance under deficit irrigation in field conditions and effectiveness on post‐stress recovery during re‐watering. Turf field plots established with ‘L‐93’ creeping bentgrass were inoculated with P. aspalathi strains (WSF23 and WSF14) through soil drenching either as a single strain or as a combination of both strains. After inoculation, plots were subjected to drought stress with deficit irrigation to replace 60% of the daily evapotranspiration rate, followed by re‐watering for post‐stress recovery. Three inoculant rates of 1.0, 1.5, and 2.0 × 107 colony‐forming units (CFUs) were evaluated to determine the most effective dosage to apply under field conditions. Inoculation of plants with the consortium of the two strains at 1.5 × 107 CFUs was most effective in enhancing turf quality, percent green cover, normalized difference vegetation index, and dark green color index during drought stress and recovery periods. These results suggest that creeping bentgrass tolerance to drought stress and improved post‐stress recovery could benefit from inoculation with P. aspalathi strains under field conditions and also ACC deaminase‐producing rhizobacteria could be incorporated into turf management programs to maintain creeping bentgrass during abiotic stress conditions.
Apoptosis‐Inducing Activity of a 2‐Hydroxyphenyl Benzamide‐Based Self‐Assembled Anion Channel
Authors: Mondal Abhishek , Barik Ganesh Kumar , Sarkar Susmita , Shivpuje Umesh , Mondal Jagannath , Santra Manas Kumar , Talukdar Pinaki 
Published: November 2024

AbstractDespite the significant interest in designing artificial ion channels, there is limited availability of channel‐forming molecules to tackle complex issues, especially in biological systems. Moreover, a major challenge is the scarcity of chloride transporters that can selectively induce toxicity in cancer cells while minimizing harm to normal healthy cells. This work reports a series of 2‐hydroxyphenyl benzamide‐based small molecules 1 a–1 c, which self‐assemble to form barrel rosette‐type artificial ion channels that adequately transport chloride ions across membranes. The formation of these ion channels primarily relies on intermolecular hydrogen bonding and π‐π stacking interactions, as supported by the analysis of single‐crystal X‐ray diffraction and molecular dynamics (MD) simulations. Importantly, chloride ion transport by these compounds specifically triggers apoptosis in cancer cells while demonstrating relatively low toxicity toward non‐cancerous cell lines.
Quantum‐Classical Simulations Reveal the Photoisomerization Mechanism of a Prototypical First‐Generation Molecular Motor
Authors: Accomasso Davide , Jankowska Joanna 
Published: November 2024

AbstractLight‐driven molecular rotary motors convert the energy of absorbed light into unidirectional rotational motion and are key components in the design of molecular machines. The archetypal class of light‐driven rotary motors is chiral overcrowded alkenes, where the rotational movement is achieved through consecutive cis‐trans photoisomerization reactions and thermal helix inversion steps. While the thermal steps have been rather well understood by now, our understanding of the photoisomerization reactions of overcrowded alkene‐based motors still misses key points that would explain the striking differences in operation efficiency of the known systems. Here, we employ quantum‐chemical calculations and nonadiabatic molecular dynamics simulations to investigate the excited‐state decay and photoisomerization mechanism in a prototypical alkene‐based first‐generation rotary motor. We show that the initially excited bright state undergoes an ultrafast relaxation to multiple excited‐state minima separated by low energy barriers and reveal a slow picosecond‐timescale decay to the ground state, which only occurs from a largely twisted dark excited‐state minimum, far from any conical‐intersection point. Additionally, we attribute the origin of the high yields of forward photoisomerization in our investigated motor to the favorable topography of the ground‐state potential energy surface, which is controlled by the conformation of the central cyclopentene rings.
Partially Sulfated Pillar[5]Arenes: Synthesis and Molecular Recognition Properties
Authors: Goswami Ayona , Çınaroğlu Süleyman Selim , Singh Noor , Zavalij Peter Y. , Mobley David L. , Isaacs Lyle 
Published: November 2024

AbstractWe report the synthesis and characterization of sulfated pillar[5]arene hosts (P5S2‐P5S10) that differ in the number of sulfate substituents. All five P5Sn hosts display high solubility in water (73–131 mM) and do not undergo significant self‐association according to 1H NMR dilution experiments. The x‐ray crystal structures of P5S6, P5S6 ⋅ Me6HDA, P5S8 ⋅ Me6HDA, and P5S10 ⋅ Me6HDA reveal one intracavity molecule of Me6HDA and several external molecules of Me6HDA which form a network of close methonium ⋅ ⋅ ⋅ sulfate interactions. The thermodynamic parameters of complexation between P5Sn and the panel of guests was measured by direct or competitive isothermal titration calorimetry. We find that the binding free energy toward a guest becomes more negative as the number of sulfate substituents increase. Conversely, the binding free energy of a specific sulfated pillar[5]arene toward a homologous series of guests becomes more negative as the number of NMe groups increases. The ability to tune the host ⋅ guest affinity by changing the number of sulfate substituents will be valuable in supramolecular polymers, separation materials, and latching applications.
Mechanistical Study on Substrate‐Controlled Highly Selective [2+2] and [2+3] Cycloaddition Reactions
Authors: Wang Junbo , Deng Chuan , Zhang Yong , Niu Kaifeng , Zhao Xinjing , Zhu Huaming , Zhang Yi , Huang Peipei , Lin Haiping , Lu Jianchen , Rosen Johanna , Björk Jonas , Cai Jinming , Li Qing 
Published: November 2024

AbstractPolycyclic conjugated hydrocarbons have acquired increased interests recently because of their potential applications in electronic devices. On metal surfaces, the selective synthesis of four‐ and five‐membered carbon rings remains challenging due to the presence of diverse reaction pathways. Here, utilizing the same precursor molecule, we successfully achieved substrate‐controlled highly selective cycloaddition reactions towards four‐ and five‐membered carbon rings. A 97 % yield for four‐membered carbon rings on Au(111), while a 96 % yield towards five‐membered carbon rings is achieved on Ag(111). The detailed topological structures of the reaction products are carefully examined by bond‐resolving scanning tunneling microscopy (BR‐STM) imaging with a CO functionalized tip. The underlying mechanism of the novel surface‐directed reaction selectivity is elucidated by extensive density functional theory (DFT) calculations. Our study paves the way for high selective synthesis of polycyclic conjugated hydrocarbons with non‐benzenoid rings.