bluuebunny/crossref_metadata_2025_split huggingface dataset:
Modified Intramolecular‐Lock Strategy Enables Efficient Thermally Activated Delayed Fluorescence Emitters for Non‐Doped OLEDs
Authors: Huang Zhenmei , Lei Bowen , Yang Dezhi , Ma Dongge , Bin Zhengyang , You Jingsong 
Published: October 2022

AbstractThe development of intramolecular‐lock strategy is an appealing task for designing efficient thermally activated delayed fluorescence (TADF) molecules, but only limited examples have been reported so far. Herein we present a “medium ring”‐lock strategy to develop TADF emitters for improving the efficiency of organic light‐emitting diodes (OLEDs). The installation of an electron‐deficient heptagonal diimide lock onto a highly rotatable biphenyl‐based emitter not only enhances electron‐withdrawing ability of acceptor that decreases singlet‐triplet energy gap (ΔEST), but also endows the skeleton with modest rigidity and flexibility that increases photoluminescence quantum yield (PLQY) in neat film. In particular, the integration of the diimide lock also leads to an increase in horizontal orientation factor (Θ//) from 69 % to 83 %. Consequently, this modified intramolecular‐lock strategy enables an efficient TADF emitter to assemble high‐performance non‐doped OLEDs with a high external quantum efficiency of 26.2 % and a power efficiency of 76.6 lm W−1.
Suprasomes Based on Host–Guest Molecular Recognition: An Excellent Alternative to Liposomes in Cancer Theranostics
Authors: Yang Kai , Hua Bin , Qi Shaolong , Bai Bing , Yu Chunyang , Huang Feihe , Yu Guocan 
Published: October 2022

AbstractLiposomes and polymersomes, typical vesicular drug delivery systems (DDSs), have faced some limitations in cancer theranostics. Suprasomes, supramolecular vesicles assembled from amphiphiles linked by noncovalent interactions, show potential as new generation of vesicular DDSs. We construct suprasomes based on host–guest recognition, by which the desired functions can be integrated into carriers without tedious synthesis. Photothermally active host–guest complex is formed between a functional guest and pillar[5]arene, which further self‐assembles into hollow suprasomes. A supramolecular nanomedicine is developed by encapsulating cisplatin in the suprasomes. The obtained cisplatin@Suprasomes achieve excellent anticancer efficacy and anti‐metastasis combining chemotherapy and photothermal therapy, which ablate the tumors without relapse and metastasis. This work demonstrates the facile functionalization of suprasomes, holding promise as alternatives to liposomes and polymersomes.
Temperature‐Programmed Separation of Hexane Isomers by a Porous Calcium Chloranilate Metal‐Organic Framework
Authors: Lin Yuhan , Yu Liang , Ullah Saif , Li Xingyu , Wang Hao , Xia Qibin , Thonhauser Timo , Li Jing 
Published: October 2022

AbstractThe full separation of alkane isomers as a function of different degrees of branching remains a daunting challenge due to its stringent requirement with respect to pore dimensions of the adsorbents. In this work, we report a novel microporous coordination network built on calcium (II) and chloranilate. The compound has a flexible framework and exhibits temperature‐dependent adsorption behavior toward hexane isomers. At 30 °C, it accommodates substantial amounts of linear and monobranched hexanes but fully excludes their dibranched isomer, and at elevated temperatures such as 150 °C, it acts as a splitter for linear and branched alkanes. Its capability of efficient discrimination of hexane isomers as a function of branching is verified by experimental breakthrough measurements. Ab initio calculations have uncovered the underlying selective size‐exclusion separation mechanism.
Anti‐Hofmeister Anion Selectivity via a Mechanical Bond Effect in Neutral Halogen‐Bonding [2]Rotaxanes
Authors: Docker Andrew , Tse Yuen Cheong , Tay Hui Min , Taylor Andrew J. , Zhang Zongyao , Beer Paul D. 
Published: October 2022

AbstractExceptionally strong halogen bonding (XB) donor‐chloride interactions are exploited for the chloride anion template synthesis of neutral XB [2]rotaxane host systems which contain perfluoroaryl‐functionalised axle components, including a remarkably potent novel 4,6‐dinitro‐1,3‐bis‐iodotriazole motif. Halide anion recognition properties in aqueous‐organic media, determined via extensive1H NMR halide anion titration experiments, reveal the rotaxane host systems exhibit dramatically enhanced affinities for hydrophilic Cl−and Br−, but conversely diminished affinities for hydrophobic I−, relative to their non‐interlocked axle counterparts. Crucially, this mechanical bond effect induces a binding selectivity which directly opposes Hofmeister bias. Free‐energy analysis of this mechanical bond enhancement demonstrates anion recognition by neutral XB interlocked host systems as a rare and general strategy to engineer anti‐Hofmeister bias anion selectivity in synthetic receptor design.
Electrifying Adipic Acid Production: Copper‐Promoted Oxidation and C−C Cleavage of Cyclohexanol
Authors: Wang Ran , Kang Yikun , Wu Jianxiang , Jiang Tao , Wang Yongjie , Gu Limin , Li Yefei , Yang Xuejing , Liu Zhipan , Gong Ming 
Published: October 2022

AbstractAdipic acid is a central platform molecule for the polymer industry. Production of adipic acid with electroreforming technology is more sustainable compared to the thermochemical synthesis route. We discovered that incorporation of Cu2+ into a Ni hydroxide lattice significantly improved the electrocatalytic oxidation of cyclohexanol into adipate with a high yield (84 %) and selectivity (87 %). This Cu promotion effect serves as a mechanistic probe that can be combined with product analysis, steady‐state kinetics, and in situ spectroscopy. A two‐electron oxidation into cyclohexanone first occurs, followed by consecutive hydroxylation and C−C cleavage before dione formation. The central role of Cu2+ is to weaken the interaction between the NiOOH and surface‐adsorbed O‐centered radical that facilitates subsequent C−C cleavage. This enables a highly efficient two‐electrode system capable of electroreforming KA oil into adipate and pure H2.
{Mo126W30}: Polyoxometalate Cages Shaped by π–π Interactions
Authors: Zhu Minghui , Han Shicheng , Liu Junrui , Tan Mengjin , Wang Wei , Suzuki Kosuke , Yin Panchao , Xia Debin , Fang Xikui 
Published: October 2022

AbstractHere we report the formation of giant {Mo126W30} polyoxometalate cages templated by π‐conjugated planar ligands. Their inorganic shells incorporate arrays of 18 stacked aromatic carboxylates, such as 1,3,5‐benzenetricarboxylate or 5‐nitroisophthalate, and the assembly is stabilized by multiple π–π interactions. NMR data confirmed that the cages are stable in solution and the inner aromatic templates can be postsynthetically replaced by selected aliphatic dicarboxylates, paving the way for endo‐functionalization and exploration of the reactivities within the cage cavities.
A systematic review of structures, and geometries of the thermoelectric generators
Authors: Jaldurgam Farheen F. , Ahmad Zubair 
Published: October 2022

AbstractThis systematic review presents the experimental and numerical optimization of the structure, design, and geometry of thermoelectric generators (TEGs). The critical aspect of this study is to evaluate the structures of different TEG designs in terms of their electric and thermal equivalent models. Thermal stress, contact resistance, heat pipe, and pulsed heating and cooling optimization have been judgmentally reviewed. This article will serve as a valuable and indispensable source of information on all aspects of thermoelectric design, structure, and geometry optimization.
Exploring the Factors which Result in Cytochrome P450 Catalyzed Desaturation Versus Hydroxylation
Authors: Coleman Tom , Doherty Daniel Z. , Zhang Ting , Podgorski Matthew N. , Qiao Ruihong , Lee Joel H. Z. , Bruning John B. , De Voss James J. , Zhou Weihong , Bell Stephen G. 
Published: October 2022

AbstractThe cytochrome P450 family of monooxygenase enzymes have essential biological roles involving the selective oxidation of carbon‐hydrogen bonds. They can also catalyze other important metabolic reactions including desaturation to form alkenes. Currently the factors that control the partition between P450 hydroxylation and desaturation pathways are poorly defined. The CYP199A4 enzyme from the bacterium Rhodopseudomonas palustris HaA2 catalyzes the oxidation of 4‐ethyl‐ and 4‐isopropyl‐ benzoic acids with hydroxylation and desaturation occurring in significant quantities. Here we demonstrate that 4‐cyclopropylbenzoic acid is regioselectively hydroxylated by CYP199A4 at the benzylic carbon. In contrast, the oxidation of 4‐n‐propylbenzoic acid by CYP199A4 results in three major metabolites: an alkene from desaturation and two hydroxylation products at the benzylic (Cα) and Cβ carbons in similar quantities. Extending the length of the alkyl substituent resulted in 4‐n‐butylbenzoic acid being oxidized at the benzylic position (45%) and desaturated (55%). In contrast, 4‐isobutylbenzoic generated very little alkene (5%) but was hydroxylated at the benzylic position (54%) and at the tertiary Cβ position (41%). The oxidation of 4‐n‐propylbenzoic acid by the F298 V mutant of CYP199A4 occurred with no hydroxylation at Cβ and a significant increase in metabolites arising from desaturation (73%). The X‐ray crystal structures of CYP199A4 with each substrate revealed that they bind in the active site with the alkyl substituent positioned over the heme. However, the longer alkylbenzoic acids were bound in a different conformation as was 4‐n‐propylbenzoic acid in the F298 V mutant. Overall, the changes in metabolite distribution could be ascribed to bond strength differences and the position of the alkyl group relative to the heme.
Use of DNA‐alkylating pyrrole‐imidazole polyamides for anti‐cancer drug sensitivity screening in pancreatic ductal adenocarcinoma
Authors: Tsujimoto Akiko , Matsuo Niina , Lai Xiaoyi , Inoue Takahiro , Yoda Hiroyuki , Lin Jason , Shinozaki Yoshinao , Watanabe Takayoshi , Koshikawa Nobuko , Takatori Atsushi , Nagase Hiroki 
Published: October 2022

AbstractBackgroundActivating mutations of the KRAS occurs in >90% of pancreatic ductal adenocarcinoma (PDAC) cases. However, direct pharmacological targeting of the activated KRAS protein has been challenging. We previously reported that KR12, a DNA‐alkylating pyrrole‐imidazole polyamide designed to recognize the KRAS G12D/V mutation, showed an anti‐tumor effect in colorectal cancer. In this study, we evaluated the anti‐tumor effect of KR12 in PDAC.MethodsKR12 was synthesized by an automated peptide synthesizer PSSM‐8 and tested for anti‐tumor effect in PDAC mouse models.ResultKR12 inhibited tumor growth in a spontaneous PDAC mouse model, although the anti‐tumor activity appeared to be limited in a human PDAC xenograft model. We developed a pyrrole‐imidazole polyamide screening process based on the hypothesis that genetic elements otherwise unaffected by KR12 could exert attenuating effects on KRAS‐suppression‐resistant PDAC. We identified RAD51 as a potential therapeutic target in human PDAC cells. A RAD51 inhibitor showed an inhibitory effect on cell growth and affected the cytotoxic activity of KR12 in PDAC cells.ConclusionThese data suggested that the simultaneous inhibition of RAD51 and mutant KRAS blockage would be an important therapeutic strategy for PDAC.
Patterns of critical consciousness and associations with sociocultural factors in black adolescents
Authors: Briggs Alexis S. , Hope Elan C. , Cryer‐Coupet Qiana R. 
Published: October 2022

AbstractCritical consciousness includes an understanding of structural oppression, agency to act and actions to redress oppression. Questions remain regarding how youth's experiences with oppression and their social identities might relate to their critical consciousness. In this study, we explored associations between critical consciousness (critical reflection, critical agency, and action) and sociocultural factors (racial identity, racial socialization, and racial stress) among Black adolescents (n = 604; Mage = 15.44, SD = 1.24). We used latent profile analysis and identified four profiles of critical consciousness: Precritical Bystander (62.7%), Liberated Actor (19.9%), Precritical Actor (10.8%), and Acritical Bystander (6.6%). These profiles were distinct in critical reflection, critical agency, and critical action. Next, we examined associations between critical consciousness profiles and sociocultural factors. We found that profile membership was differentially associated with some aspects of racial identity, racial socialization, and racial stress. These findings suggest that there are specific patterns of critical consciousness among Black youth which are differentially associated with racial identity, racial socialization that emphasizes cultural pride, and experiences of cultural racism. Please refer to the Supplementary Material section to find this article's Community and Social Impact Statement.
Long‐term outcomes of intermediate coronary stenosis in patients undergoing hemodialysis after deferred revascularization based on fractional flow reserve
Authors: Nagasaka Takashi , Amanai Shiro , Ishibashi Yohei , Aihara Kazufumi , Ohyama Yoshiaki , Takama Noriaki , Koitabashi Norimichi , Ishii Hideki 
Published: October 2022

AbstractObjectivesThis study aimed to assess the long‐term outcomes of patients undergoing hemodialysis (HD) after deferred revascularization based on fractional flow reserve (FFR).BackgroundFFR is a practical technique for assessing the functional severity of intermediate coronary stenosis. Prior research has revealed a satisfactory outcome in patients after the deferral of percutaneous coronary intervention for coronary lesions based on FFR measurement. However, little research has been conducted focusing on patients undergoing HD.MethodsThe retrospective study comprised 225 consecutive patients with FFR assessment and deferred revascularization between January 2016 and December 2019. Based on a deferral cutoff FFR value of >0.80, we assessed the differences in all‐cause death, major adverse cardiac events (MACEs), and target vessel failure (TVF) between the HD (n = 69) and non‐HD groups (n = 156) during a mean ± standard deviation routine follow‐up of 32.2 ± 13.4 months.ResultsAlthough the HD group had significantly higher rates of diabetes mellitus than the non‐HD group (53.6% vs. 37.2%, p = 0.021), there were no significant differences in sex, left ventricular ejection fraction, or other risk factors between the groups, nor with respect to stenosis diameter or mean FFR. The HD group had a significantly higher incidence of TVF than the non‐HD group (34.8% vs. 14.1%, p < 0.001), as well as a significantly higher risk of all‐cause death and MACEs.ConclusionsThe study revealed that deferred revascularization in coronary lesions with an FFR value of >0.80 in patients undergoing HD was associated with poor outcomes. Therefore, it is important to carefully monitor patients with intermediate coronary stenosis undergoing HD.
Modulating the Local Electronic Property and Intermediate Binding Energy of ZnO by Heteroatom Doping for Efficient Electrocatalytic CO2 Reduction
Authors: Cui Xiaomin , Gao Bo , Zheng Xiaoli , Zhang Gaoxiang , Wang Jing , Liu Jiahui , Chen Yining , Xu Qun 
Published: October 2022

AbstractEngineering the electronic properties of catalysts by element doping to obtain appropriate intermediate binding energy is a promising strategy to design efficient catalysts for electrocatalytic CO2 reduction reaction (CO2RR). Herein, we dope ZnO with heteroatoms (Bi, Mn, Co) of different external electronic activities and electronegativities, which lead to different CO2RR performances. The introduction of Bi (p‐block metal element with stable external electrons and relatively high electronegativity) into ZnO results in enhanced CO2RR performance. Density functional theory (DFT) calculations demonstrate that Bi−ZnO could regulate the local charge distribution of ZnO, as well as weak the binding energy of *H and *COOH while increase the binding energy of *OCHO, thus significantly inhibit hydrogen evolution reaction (HER) and accelerate CO2RR. This work demonstrates the feasibility of modulating electronic property of electrocatalysts in optimizing CO2RR selectivity and activity.
Assembly of Rolling Circle Amplification‐Produced Ultralong Single‐Stranded DNA to Construct Biofunctional DNA Materials
Authors: Tang Jianpu , Liang Aiqi , Yao Chi , Yang Dayong 
Published: October 2022

AbstractThe Review by Yang, Yao and colleagues (DOI: 10.1002/chem.202202673) describes recent developments in biofunctional DNA hydrogels and DNA nanocomplexes based on rolling circle amplification (RCA) and introduces assembly strategies and functionalization methods of the ultralong single‐strand DNA produced by RCA to construct biofunctional materials.
What if the age at which a woman started regular mammographic screening depended on her risk, not age?
Authors: Hopper John L. , Nguyen Tuong L. , Li Shuai 
Published: October 2022

Lay summary

Durham and colleagues found evidence that mammographic screening for breast cancer could start earlier if a woman had a first‐degree relative with breast cancer, no matter how old the relative was at diagnosis.

The difference between the age at diagnosis of the relative and the age of starting screening was not a fixed number such as 10 years: it actually increased with the age at diagnosis of the relative.

Therefore, this is not just an issue for young women with a relative diagnosed with breast cancer at a young age, and it has wide implications for mammographic screening worldwide.
CovidBChain: Framework for access‐control, authentication, and integrity of Covid‐19 data
Authors: Pawar Vijayant , Sachdeva Shelly 
Published: October 2022

SummaryIn the Covid‐19 pandemic, information about the medical equipment such as personal protective equipment, ventilators, testing kits, oxygen cylinders, ICU beds, and patient diagnostic status is a black box for the patients. This article proposes a blockchain‐assisted Covid‐19 big data chain (CovidBChain) framework to handle the Covid‐19 data, which is of colossal size (volume), coming from different sources (variety) and generated at every time instance (velocity). CovidBChain is proposed to protect electronic health records and Covid‐19 equipment's information from illegal modification. CovidBChain provides transparency, access control, and integrity to Covid‐19 data. The status of critical equipment like ventilator, Covid‐19 beds, oxygen cylinder, and ICU status each such operation is integrated into the CovidBChain as a transaction. A prototype has been simulated using Ganache, Metamask, InterPlanetary File System, and Reactjs. The comparative assessment using proof‐of‐work (PoW) and proof‐of‐authority (PoA) deduces that the upload and retrieval time in PoA is less than PoW, while the transaction cost is more in PoW. The overhead of message exchange communication is reduced by a factor of in PoA as compared to the PoW approach. CovidBChain has been tested on the Ethereum official test network Ropsten for PoW and Goerli for PoA.
A Theoretical Investigation of Cu+, Ni2+ and Co2+‐Exchanged Zeolites for Hydrogen Storage
Authors: Ozbek M. Olus , Ipek Bahar 
Published: October 2022

AbstractThe front cover artwork is provided by M. Olus Ozbek. The image shows the application of ion exchanged zeolite structures for hydrogen storage to be used in the fuel cell vehicles. The image also represents our atomic level understanding and solution to a macro‐level problem. Read the full text of the Research Article at 10.1002/cphc.202200272.
Evaluation of P53 protein expression in gingival tissues of patients with chronic periodontitis by immunohistochemistry methods
Authors: Minabian Samaneh , Soleimani S. Shima , Torabi Molook , Mohammadi Mohammad , Ranjbar Hadi 
Published: October 2022

AbstractObjectivePeriodontitis is one of the most important periodontal diseases that can be affected by many factors. Although the mechanism of periodontitis development is not yet fully understood, previous studies suggest that apoptosis may be one of the pathological factors that can affect the process of the disease by destroying old and damaged cells. Low expression of P53 protein is one of the reasons for delaying cell death that allows damaged cells to survive longer and gives more time for the chance of mutations and pathogenesis. Because of the important role of P53 in gingival cells of patients with chronic periodontitis, the objective of our study is to evaluate the P53 protein expression in gingival tissues of patients with chronic periodontitis by immunohistochemistry methods.Materials and MethodsIn this cross‐sectional study, 35 patients with severe to moderate chronic periodontitis (loss of attachment ≥3 mm, probing depth ≥5 mm) with no treatment and 25 people who were healthy for periodontal problems were examined. Gingival biopsies from marginal and attached gingiva were obtained, prepared, and mounted on slides. Then, the expression of P53 on each slide was evaluated by optic microscopy after using P53 antibodies and staining with hematoxylin‐eosin (immunohistochemistry method). Data were analyzed using independent t‐test, Mann–Whitney U‐test, and Spearman correlation test using SPSS Statistics version 18.0.ResultsThe mean ages of participants in the case and control groups were 37.58 and 32.09, respectively. Our results showed that the expression of P53 was not significant in periodontitis compared to the control group (p > .05). Also, gender could not affect the expression of P53 in both groups (p > .05), and there was no significant relationship between age and P53 gene incidence.ConclusionChronic periodontitis has no significant effect on P53 expression, so changes in apoptosis due to P53 expression in periodontitis are not significant.
Association of service use with subjective oral health indicators in a freedom of choice pilot
Authors: Raittio Eero , Torppa‐Saarinen Eeva , Sokka Taru , Lahti Satu , Suominen Auli , Suominen Anna Liisa , Heikkinen Anna Maria 
Published: October 2022

AbstractObjectivesA freedom of choice pilot provided access to private oral health care services without queuing and with fixed public service‐fees for participants in Tampere region, Finland in 2018–2019. The aim of this study was to investigate how use of oral health care services differed by demographics, socioeconomic status, dental fear, and self‐reported oral health in this pilot.Material and methodsSMS‐messages including a link to online questionnaire were sent to participants who had booked an appointment, and to those who had not booked an appointment despite registering to pilot. We categorized participants to (1) those who had booked their first appointment before receiving SMS (visitors), (2) those who booked an appointment after receiving the SMS‐message (late‐visitors), and (3) those who had not booked an appointment during pilot (nonvisitors). We used regression analysis to estimate the association of age, gender, dental fear, economic situation, Oral Health Impact Profile‐14‐severity (oral health‐related quality of life [OHRQoL]), self‐reported oral health and need for oral health care (exposures) with oral health care service use during the pilot (outcome).ResultsOut of 2300 participants, 636 (28%) responded. Late‐visitors were more likely older and reported more likely need for oral health care, poorer oral health and OHRQoL than visitors or nonvisitors. Nonvisitors were younger and had better OHRQoL than the others. The differences in the service use by gender, economic situation, and dental fear were small.ConclusionsService use during the pilot depended on the subjective oral health. Our findings highlight the potential of reminders in increasing care use among those with perceived need for services.