bluuebunny/crossref_metadata_2025 huggingface dataset:
Soil hydrologic grouping guide which soil and weather properties best estimate corn nitrogen need
Authors: Bean Gregory Mac , Ransom Curtis J. , Kitchen Newell R. , Scharf Peter C. , Veum Kristen S. , Camberato James J. , Ferguson Richard B. , Fernández Fabián G. , Franzen David W. , Laboski Carrie A. M. , Nafziger Emerson D. , Sawyer John E. , Nielsen Robert L.
Published: September 2021

Nitrogen fertilizer recommendations in corn (Zea mays L.) that match the economically optimal nitrogen fertilizer rate (EONR) are imperative for profitability and minimizing environmental degradation. However, the amount of soil N available for the crop depends on soil and weather factors, making it difficult to know the EONR from year‐to‐year and from field‐to‐field. Our objective was to explore, within the framework of hydrologic soil groups and drainage classifications (HGDC), which site‐specific soil and weather properties best estimated corn N needs (i.e., EONR) for two application timings (at‐planting and side‐dress). Included in this investigation was a validation step using an independent dataset. Forty‐nine N response trials conducted across the U.S. Midwest Corn Belt over three growing seasons (2014–2016) were used for recommendation model development, and 181 independent site‐years were used for validation. For HGDC models, soil organic matter (SOM), clay content, and evenness of rainfall distribution before side‐dress N application were the properties generally most helpful in predicting EONR. Using the validation data, model recommendations were within 34 kg N ha–1 of EONR for 37 and 42% of the sites with a root mean square error (RMSE) of 70 and 68 kg N ha–1 for at‐planting and side‐dress applications, respectively. Compared to state‐specific recommendations, sites needing <100 kg N ha–1 or no N were better estimated with HGDC models. In contrast, for sites where EONR was >150 kg N ha–1, HGDC models underestimated N needs compared to state specific. These results show HGDC groupings could aid in developing tools for N fertilizer recommendations.
Monte Carlo simulations for water adsorption in porous materials: Best practices and new insights
Authors: Datar Archit , Witman Matthew , Lin Li‐Chiang
Published: September 2021

Technologies based on water adsorption such as water harvesting from air have tremendous potential in mitigating important global crises such as water scarcity. An important challenge to the deployment of such technologies is finding optimal adsorbent materials. Given the large materials space of available adsorbents, large‐scale computational screening can be extremely helpful for this task. This work explores the methods and details associated with such screening procedures and recommends best practices. We also shed light on the limitations of traditionally used and inexpensive to compute prescreening approaches involving geometric and energetic features to predict water adsorption behavior of porous materials. Such approaches can provide general trends to predict adsorption behavior but may lead to the overlook of potentially important structures due to the complex nature of water adsorption. This study offers insights for future water adsorption simulations to facilitate the development of optimal water adsorbents.
Nicotinamide nucleotide transhydrogenase mutation analysis in Chinese patients with thyroid dysgenesis
Authors: Li Miaomiao , Tian Weibing , Wang Fengqi , Yang Chengyu , Zhang Lu , Tang Qian , Liu Shiguo , Wang Fang
Published: September 2021

Thyroid dysgenesis (TD) accounts for 80% cases of congenital hypothyroidism, which is the most common neonatal disorder. Until now, the gene mutations have been reported associated with TD can only account for 5% cases, suggesting the genetic heterogeneity of the pathology. Nicotinamide nucleotide transhydrogenase (NNT) plays a crucial role in regulating redox homeostasis, patients carrying NNT mutations have been described with a clinical phenotype of hypothyroidism. As TD risk is increased in the context of several syndromes and redox homeostasis is vital for thyroid development and function, NNT might be a candidate gene involved in syndromic TD. Therefore, we performed target sequencing (TS) in 289 TD patients for causative mutations in NNT and conducted functional analysis of the gene mutations. TS and Sanger sequence were used to screen the novel mutations. For functional analysis, we performed western blot, measurement of NADPH/NADPtotal and H2O2 generation, cell proliferation, and wounding healing assay. As a result, three presumably pathogenic mutations (c.811G > A, p.Ala271Ser; c.2078G > A, p.Arg693His; and c.2581G > A, p.Val861Met) in NNT had been identified. Our results showed the damaging effect of NNT mutations on stability and catalytic activity of proteins and redox balance of cells. In conclusion, our findings provided novel insights into the role of the NNT isotype in thyroid physiopathology and broaden the spectrum of pathogenic genes associated with TD. However, the pathogenic mechanism of NNT in TD is still need to be investigated in further study.
New Hybrid Organic‐inorganic Multifunctional Materials Based on Polydopamine‐like Chemistry
Authors: Calabrese Carla , Liotta Leonarda Francesca , Soumoy Loraine , Aprile Carmela , Giacalone Francesco , Gruttadauria Michelangelo
Published: September 2021

A simple one‐pot procedure under mild conditions has been developed with the aim of preparing a set of hybrid organic‐inorganic multifunctional materials. This procedure is based on the use of catechol and KIO4 as oxidizing agent in conjunction with 3‐aminopropyl‐, substituted 3‐aminopropyl‐ and 3‐methylimidazolium‐1‐trimethoxypropylsilane mimicking polydopamine‐like chemistry. Reactions were carried out in water at room temperature and 70 °C to give fifteen materials that were characterised by using several techniques (nitrogen physisorption, TGA, XPS, 13C and 29Si CP‐MAS NMR, IR, pHPZC). Knoevenagel reaction was chosen as a good probe to investigate the availability of functional groups on the surface of the materials. The most active catalytic materials were tested in recycling procedures. Such simple procedure is of broad interest for the scientific community and it open the doors to the development of new hybrid organic‐inorganic multifunctional materials for several purposes.
Oxidative Ritter‐type Chloroamidation of Alkenes Using NaCl and Oxone
Authors: Kato Takehiro , Okada Yuya , Fujii Yuto , Uyanik Muhammet , Ishihara Kazuaki
Published: September 2021

We report a practical and environmentally benign method for the oxidative Ritter‐type chloroamidation of alkenes using sodium chloride and oxone as a chlorinating source and an oxidant, respectively, in acetonitrile under mild conditions. The reaction proceeded smoothly under non‐aqueous conditions without the use of any catalyst. Excellent chemoselectivity (i. e., chloroamidation versus dichlorination) could be achieved for electron‐deficient styrenes. In addition, this protocol could be easily applied to 7‐gram‐scale synthesis.
Putting DNA to Work as Generic Polymeric Materials
Authors: Wang Dong , Liu Peifeng , Luo Dan
Published: September 2021

DNA is a true polymer that stores the genetic information of an organism. With its amazing biological and polymeric characteristics, DNA has been regarded as a universal building block for the construction of diverse materials for real‐world applications. Through various approaches including ligation, polymerization, chemical crosslinking, and physical crosslinking, both pure and hybrid DNA gels have been developed as generic materials. This Review discusses recent advances in the construction of DNA‐based networks without considering any of DNA′s genetic properties. In addition, we highlight the biomedical and non‐biomedical applications of DNA as generic materials. Owing to the superb molecular recognition, self‐assembly, and responsiveness of DNA, a mushrooming number of DNA materials with various properties have been developed for general utilization.
Revealing the Side‐Chain‐Dependent Ordering Transition of Highly Crystalline Double‐Cable Conjugated Polymers
Authors: Feng Guitao , Tan Wenliang , Karuthedath Safakath , Li Cheng , Jiao Xuechen , Liu Amelia C. Y. , Venugopal Hariprasad , Tang Zheng , Ye Long , Laquai Frédéric , McNeill Christopher R. , Li Weiwei
Published: September 2021

We developed a series of highly crystalline double‐cable conjugated polymers for application in single‐component organic solar cells (SCOSCs). These polymers contain conjugated backbones as electron donor and pendant perylene bisimide units (PBIs) as electron acceptor. PBIs are connected to the backbone via alkyl units varying from hexyl (C6H12) to eicosyl (C20H40) as flexible linkers. For double‐cable polymers with short linkers, the PBIs tend to stack in a head‐to‐head fashion, resulting in large d‐spacings (e.g. 64 Å for the polymer P12 with C12H24 linker) along the lamellar stacking direction. When the length of the linker groups is longer than a certain length, the PBIs instead adopt a more ordered packing likely via H‐aggregation, resulting in short d‐spacings (e.g. 50 Å for the polymer P16 with C16H32 linker). This work highlights the importance of linker length on the molecular packing of the acceptor units and the influences on the photovoltaic performance of SCOSCs.
Mechanistic Insights Into Iron(II) Bis(pyridyl)amine‐Bipyridine Skeleton for Selective CO2 Photoreduction
Authors: Wang Xu‐Zhe , Meng Shu‐Lin , Chen Jia‐Yi , Wang Hai‐Xu , Wang Yang , Zhou Shuai , Li Xu‐Bing , Liao Rong‐Zhen , Tung Chen‐Ho , Wu Li‐Zhu
Published: September 2021

A bis(pyridyl)amine‐bipyridine‐iron(II) framework (Fe(BPAbipy)) of complexes 1–3 is reported to shed light on the multistep nature of CO2 reduction. Herein, photocatalytic conversion of CO2 to CO even at low CO2 concentration (1 %), together with detailed mechanistic study and DFT calculations, reveal that 1 first undergoes two sequential one‐electron transfer affording an intermediate with electron density on both Fe and ligand for CO2 binding over proton. The following 2 H+‐assisted Fe‐CO formation is rate‐determining for selective CO2‐to‐CO reduction. A pendant, proton‐shuttling α‐OH group (2) initiates PCET for predominant H2 evolution, while an α‐OMe group (3) cancels the selectivity control for either CO or H2. The near‐unity selectivity of 1 and 2 enables self‐sorting syngas production at flexible CO/H2 ratios. The unprecedented results from one kind of molecular catalyst skeleton encourage insight into the beauty of advanced multi‐electron and multi‐proton transfer processes for robust CO2RR by photocatalysis.
Enantioselective Construction of Modular and Asymmetric Baskets
Authors: Gunther Michael J. , Pavlović Radoslav Z. , Finnegan Tyler J. , Wang Xiuze , Badjić Jovica D.
Published: September 2021

The precise positioning of functional groups about the inner space of abiotic hosts is a challenging task and of interest for developing more effective receptors and catalysts akin to those found in nature. To address it, we herein report a synthetic methodology for preparing basket‐like cavitands comprised of three different aromatics as side arms with orthogonal esters at the rim for further functionalization. First, enantioenriched A (borochloronorbornene), B (iodobromonorbornene), and C (boronorbornene) building blocks were obtained by stereoselective syntheses. Second, consecutive A‐to‐B and then AB‐to‐C Suzuki–Miyaura (SM) couplings were optimized to give enantioenriched ABC cavitand as the principal product. The robust synthetic protocol allowed us to prepare (a) an enantioenriched basket with three benzene sides and each holding either tBu, Et, or Me esters, (b) both enantiomers of a so‐called “spiral staircase” basket with benzene, naphthalene, and anthracene groups surrounding the inner space, and (c) a photo‐responsive basket bearing one anthracene and two benzene arms.
An overview of iron‐catalyzed N‐alkylation reactions
Authors: Stiniya Sebastian , Saranya Padinjare Veetil , Anilkumar Gopinathan
Published: September 2021

N‐containing compounds are very important molecules in nature and in the field of synthetic organic chemistry. N‐alkylation reactions play crucial role in the area of pharmaceuticals and various other industrial chemical syntheses. Iron‐catalyzed N‐alkylation reactions have attained greater acceptance among the scientific community. Environmentally benign, abundant, nontoxic, biocompatible, reusable, and inexpensive iron catalysts are gaining more attention in various research fields. Green protocols, milder reaction conditions, wide substrate scope, and so forth, signify the prominent nature of iron‐catalyzed N‐alkylation reactions. Most of the protocols are eco‐friendly and atom economic since water is the only by‐product. This review gives an overview of the advances in the Fe‐catalyzed N‐alkylation reactions covering literature up to 2021.
High energy conversion composites based on graphene material with excellent healing performances
Authors: Xiao Peishuang , Li Guanghao , Ma Suping , Cai Zhihao , Huang Lu , Huang Yi
Published: September 2021

Energy conversion efficiency is an important characteristic of photothermal self‐healing materials. Herein, reduced graphene oxide‐thermoplastic polyurethane composites (RGO‐TPU) were fabricated via a simple and practical method. The RGO‐TPU composites have a high tensile strength of ~37.4 MPa, and exhibit excellent self‐healing performances under the IR light irradiation, the healing efficiency >99%, the healing time <160 s (IR light power density of 0.2 W/cm2). It is worth mentioning that the photothermal conversion efficiency of the composites was investigated detailedly for the first time with a maximum efficiency of ~32%. Also, theoretical modeling was performed, and the results were in accordance with the experimental results for the influence of the weight fractions of the RGO on their healing performance. That excellent photothermal conversion efficiency indicates that the RGO‐TPU self‐healing composites have promising potential applications in surface protective coatings, medical protective equipment, building materials, military, and so forth.
Evolution of whale sensory ecology: Frontiers in nondestructive anatomical investigations
Authors: Racicot Rachel
Published: September 2021

Studies surrounding the evolution of sensory system anatomy in cetaceans over the last ~100 years have shed light on aspects of the early evolution of hearing sensitivities, the small relative size of the organ of balance (semicircular canals and vestibule), brain (endocast) shape and relative volume changes, and ontogenetic development of sensory‐related structures. Here, I review advances in our knowledge of sensory system anatomy as informed by the use of nondestructive imaging techniques, with a focus on applied methods in computed tomography (CT and μCT), and identify the key questions that remain to be addressed. Of these, the most important are: Is lower frequency hearing sensitivity the ancestral condition for whales? Did echolocation evolve more than once in odontocetes; and if so, when and why? How has the structure of the cetacean brain changed, through the evolution of whales, and does this correspond to changes in hearing sensitivities? Finally, what are the general pathways of ontogenetic development of sensory systems in odontocetes and mysticetes? Answering these questions will allow us to understand important macroevolutionary patterns in a fully aquatic mammalian group and provides baseline data on species for which we have limited biological information because of logistical limitations.
Venous networks in the upper airways of bats: A histological and diceCT study
Authors: Smith Timothy D. , DeLeon Valerie B. , Eiting Thomas P. , Corbin Hayley M. , Bhatnagar Kunwar P. , Santana Sharlene E.
Published: September 2021

Our knowledge of nasal cavity anatomy has grown considerably with the advent of micro‐computed tomography (CT). More recently, a technique called diffusible iodine‐based contrast‐enhanced CT (diceCT) has rendered it possible to study nasal soft tissues. Using diceCT and histology, we aim to (a) explore the utility of these techniques for inferring the presence of venous sinuses that typify respiratory mucosa and (b) inquire whether distribution of vascular mucosa may relate to specialization for derived functions of the nasal cavity (i.e., nasal‐emission of echolocation sounds) in bats. Matching histology and diceCT data indicate that diceCT can detect venous sinuses as either darkened, “empty” spaces, or radio‐opaque islands when blood cells are present. Thus, we show that diceCT provides reliable information on vascular distribution in the mucosa of the nasal airways. Among the bats studied, a nonecholocating pteropodid (Cynopterus sphinx) and an oral‐emitter of echolocation sounds (Eptesicus fuscus) possess venous sinus networks that drain into the sphenopalatine vein rostral to the nasopharynx. In contrast, nasopharyngeal passageways of nasal‐emitting hipposiderids are notably packed with venous sinuses. The mucosae of the nasopharyngeal passageways are far less vascular in nasal‐emitting phyllostomids, in which vascular mucosae are more widely distributed in the nasal cavity, and in some nectar‐feeding species, a particularly large venous sinus is adjacent to the vomeronasal organ. Therefore, we do not find a common pattern of venous sinus distribution associated with nasal emission of sounds in phyllostomids and hipposiderids. Instead, vascular mucosa is more likely critical for air‐conditioning and sometimes vomeronasal function in all bats.
Melamine‐Doped Covalent Organic Framework Membranes for Enhanced Hydrogen Purification
Authors: Zheng Wei , Hou Junjun , Liu Cuijing , Liu Pengchao , Li Lianshan , Chen Li , Tang Zhiyong
Published: September 2021

Covalent organic frameworks (COFs) are promising materials for membrane separation thanks to their adjustable topological structures and surface properties of nanopores. Herein, a melamine (Me)‐doped COF membrane was fabricated by chemically doping the melamine monomer into TpPa COF, which is formed by the condensation reaction between the 1,3,5‐triformylphloroglucinol (Tp) and p‐phenylenediamine (Pa) monomers via interfacial polymerization. The introduction of melamine monomer allows altering both the pore structure and pore surface of the TpPa COF membrane, leading to enhanced hydrogen purification performance. Specifically, the separation factor of H2/CO2gas mixture by using the melamine doped TpPa COF (TpPaMe COF) membrane reaches 12.7, with a hydrogen permeance of 727 GPU, in sharp contrast to the relatively low separation factor and gas permeance of 7.5 and 618 GPU of the undoped TpPa membrane. Besides, the TpPaMe COF membrane shows good running stability, with H2/CO2separation performance well surpasses the Robeson 2008 upper bound.
Enhanced Zinc Ion Storage Capability of V2O5 Electrode Materials with Hollow Interior Cavities
Authors: Liu Yi , Liu Ying , Yamauchi Yusuke , Alothman Zeid A. , Kaneti Yusuf Valentino , Wu Xiang
Published: September 2021

This work was supported by National Natural Science Foundation of China (No. 52172218) and the JST‐ERATO Materials Space‐Tectonics Project (JPMJER2003). Z.A. is grateful to the Researchers Supporting Project (RSP‐2021/1), King Saud University, Riyadh, Saudi Arabia. This work was performed in part at the Queensland node of the Australian National Fabrication Facility, a company established under the National Collaborative Research Infrastructure Strategy to provide nano and microfabrication facilities for Australia′s researchers.
Extracellular electron transfer via multiple electron shuttles in waterborneAeromonas hydrophilafor bioreduction of pollutants
Authors: Min Di , Liu Dong‐Feng , Wu Jie , Cheng Lei , Zhang Feng , Cheng Zhou‐Hua , Li Wen‐Wei , Yu Han‐Qing
Published: September 2021

Members of the genusAeromonasprevail in aquatic habitats and have a great potential in biological wastewater treatment because of their unique extracellular electron transfer (EET) capabilities. However, the mediated EET mechanisms ofAeromonashave not been fully understood yet, hindering their applications in biological wastewater treatment processes. In this study, the electron shuttles inAeromonas hydrophila, a model and widespread strain in aquatic environments and wastewater treatment plants, were explored.A. hydrophilawas found to produce both flavins and 2‐amino‐3‐carboxy‐1,4‐naphthoquinone (ACNQ) as electron shuttles and utilize them to accelerate its EET for the bioreduction of various pollutants. The Mtr‐like respiratory pathway was essential for the reduction of flavins, but not involved in the ACNQ reduction. The electron shuttle activity of ACNQ for pollutant bioreduction involved the redox reactions that occurred inside the cell. These findings deepen our understanding about the underlying EET mechanisms in dissimilatory metal reducing bacteria and provide new insights into the roles of the genusAeromonasin biological wastewater treatment.
A mononuclear nonheme manganese(III)‐acylperoxo complex: Synthesis, characterization, and reactivity studies
Authors: Jeon Hyeri , Choi Seoyeon , Hong Seungwoo
Published: September 2021

A mononuclear nonheme manganese(III)‐acylperoxo complex bearing a simple picolylamine‐based linear ligand was synthesized and characterized by various spectroscopic methods along with theoretical calculations. The reactivity of the manganese(III)‐acylperoxo complex was investigated in the oxygen atom transfer, CH and OH bond activation reactions. The oxidations of organic substrates followed first‐order kinetics with respect to substrates and featured nonradical‐type, suggesting that the manganese(III)‐acylperoxo complex was the reactive oxidant. The CH bond activation of hydrocarbon and the OH bond activation of alcohol proceeded via a rate‐limiting H‐atom abstraction reaction in a concerted manner.
What is the precaecocolic fascia?
Authors: Crabbe Jennifer , Shaw‐Dunn John , MacDonald Angus , McDonald Stuart
Published: September 2021

The precaecocolic fascia, previously known as Jackson's membrane, is a variable vascular peritoneal fold between the ascending colon and the right posterolateral abdominal wall. First described in 1913, it was originally thought to be of developmental or inflammatory origin and associated with abdominal pain. This investigation aimed to review its frequency, form and structure and look for evidence of association with malformation of the bowel, or previous inflammation. 26 dissecting room cadavers were studied to identify the precaecocolic fascia, any malrotation of the colon or signs of previous inflammation: adhesions, surgical scars, or absence of the appendix. Its structure was examined histologically and latex injections were used to trace the arteries. Membranes comparable with previous descriptions of the precaecocolic fascia occurred in 12 of 26 abdomens. They varied in form and size from long and translucent to short, thick, and opaque. In structure, the fascia resembled a fold of peritoneum containing a thickened fibrous lamina. Large thin‐walled arteries in the fascia crossed the arteries in the wall of the colon at the point of attachment. No significant association with colonic malrotation or markers of previous inflammation were found. Attention should be paid to the definition of the precaecocolic fascia and “membrane” seems a more appropriate term than “fascia”. It is one of a recognized group of peritoneal folds/bands, doubtful in origin but unlikely to be post‐inflammatory. It may modify colonic mobility or complicate colonic operations.
Treatment resistance analysis reveals GLUT‐1‐mediated glucose uptake as a major target of synthetic rocaglates in cancer cells
Authors: Sieber‐Frank Julia , Stark Hans‐Jürgen , Kalteis Simon , Prigge Elena‐Sophie , Köhler Richard , Andresen Carolin , Henkel Thomas , Casari Georg , Schubert Tobias , Fischl Wolfgang , Li‐Weber Min , Krammer Peter H. , von Knebel Doeberitz Magnus , Kopitz Jürgen , Kloor Matthias , Ahadova Aysel
Published: September 2021

Rocaglates are natural compounds that have been extensively studied for their ability to inhibit translation initiation. Rocaglates represent promising drug candidates for tumor treatment due to their growth‐inhibitory effects on neoplastic cells. In contrast to natural rocaglates, synthetic analogues of rocaglates have been less comprehensively characterized, but were also shown to have similar effects on the process of protein translation. Here, we demonstrate an enhanced growth‐inhibitory effect of synthetic rocaglates when combined with glucose anti‐metabolite 2‐deoxy‐D‐glucose (2DG) in different cancer cell lines. Moreover, we unravel a new aspect in the mechanism of action of synthetic rocaglates involving reduction of glucose uptake mediated by downregulation or abrogation of glucose transporter GLUT‐1 expression. Importantly, cells with genetically induced resistance to synthetic rocaglates showed substantially less pronounced treatment effect on glucose metabolism and did not demonstrate GLUT‐1 downregulation, pointing at the crucial role of this mechanism for the anti‐tumor activity of the synthetic rocaglates. Transcriptome profiling revealed glycolysis as one of the major pathways differentially regulated in sensitive and resistant cells. Analysis of synthetic rocaglate efficacy in a 3D tissue context with a co‐culture of tumor and normal cells demonstrated a selective effect on tumor cells and substantiated the mechanistic observations obtained in cancer cell lines. Increased glucose uptake and metabolism is a universal feature across different tumor types. Therefore, targeting this feature by synthetic rocaglates could represent a promising direction for exploitation of rocaglates in novel anti‐tumor therapies.
A likely unavoidable clinical scenario during treatment for venous thromboembolism complicated with severe immune thrombocytopenia: A case report
Authors: Takeuchi Takaya , Matsuura Yunosuke , Yamamura Yoshimasa , Ohkusu Momoko , Koyama Shohei , Kawaguchi Takeshi , Akaki Nagayasu Mayumi , Komatsu Hiroyuki , Okayama Akihiko , Ishikawa Tetsunori , Atsumi Tatsuya , Kitamura Kazuo
Published: September 2021

Patients with immune thrombocytopenia have increased risks of bleeding and thrombosis. The acute‐phase treatment for venous thromboembolism complicated with severe immune thrombocytopenia involves a “platelet dilemma” in therapeutic decision‐making.
Comprehensive Structural Descriptor for Electrocatalytic Oxygen Evolution Activities of Iron Oxides
Authors: Sugawara Yuuki , Kamata Keigo , Hayashi Eri , Itoh Mitsuru , Hamasaki Yosuke , Yamaguchi Takeo
Published: September 2021

To determine the structural descriptor of the oxygen evolution reaction (OER) in a wide range of Fe‐based oxides, we investigate Fe2O3 polymorphs. Remarkably, the OER activity of the polymorphs strongly depends on the atomic configurations in the crystals, and shorter Fe−O bond lengths are more beneficial for the OER. DFT calculations reveal that the trend of Fe−O bond length on the Fe2O3 polymorphs exhibits a positive correlation with their energy gaps between the occupied oxygen 2p and the unoccupied iron 3d orbitals, i. e., charge‐transfer energy, which promotes the OER activities of metal oxides. Surprisingly, the relationship between the Fe−O bond length and the OER activity can also be applied to a wide range of previously reported Fe‐based multimetal oxide OER catalysts, regardless of their chemical compositions and categories of crystal structures, including perovskite, spinel, brownmillerite, and other types of oxides. The discovered descriptor is an important guideline for the rational design of Fe‐based oxides with excellent catalytic properties for the OER and contributes to the establishment of a hydrogen society.
Elucidating Inner Workings of Naturally Sourced Organic Optoelectronic Materials with Ultrafast Spectroscopy
Authors: Krueger Taylor D. , Fang Chong
Published: September 2021

Recent advances in sustainable optoelectronics including photovoltaics, light‐emitting diodes, transistors, and semiconductors have been enabled by π‐conjugated organic molecules. A fundamental understanding of light‐matter interactions involving these materials can be realized by time‐resolved electronic and vibrational spectroscopies. In this Minireview, the photoinduced mechanisms including charge/energy transfer, electronic (de)localization, and excited‐state proton transfer are correlated with functional properties encompassing optical absorption, fluorescence quantum yield, conductivity, and photostability. Four naturally derived molecules (xylindein, dimethylxylindein, alizarin, indigo) with ultrafast spectral insights showcase efficient energy dissipation involving H‐bonding networks and proton motions, which yield high photostability. Rational design principles derived from such investigations could increase the efficiency for light harvesting, triplet formation, and photosensitivity for improved and versatile optoelectronic performance.
Risk stratification of cardiac arrhythmias and sudden cardiac death in type 2 diabetes mellitus patients receiving insulin therapy: A population‐based cohort study
Authors: Lee Sharen , Jeevaratnam Kamalan , Liu Tong , Chang Dong , Chang Carlin , Wong Wing Tak , Wong Ian Chi Kei , Lip Gregory Y. H. , Tse Gary
Published: September 2021

Introduction

Metabolic abnormalities may exacerbate the risk of adverse outcomes in patients with type 2 diabetes mellitus. The present study aims to assess the predictive value of HbA1c and lipid variability on the risks of sudden cardiac death (SCD) and incident atrial fibrillation (AF).

Methods

The retrospective observational study consists of type 2 diabetic patients prescribed with insulin, who went to publicly funded clinics and hospitals in Hong Kong between January 1, 2009 and December 31, 2009. Variability in total cholesterol, low‐density lipoprotein‐cholesterol (LDL‐C), high‐density lipoprotein‐cholesterol (HDL‐C), triglyceride, and HbA1c were assessed through their SD and coefficient of variation. The primary outcomes were incident (1) ventricular tachycardia/ventricular fibrillation, actual or aborted SCD and (2) AF.

Results

A total of 23 329 patients (mean ± SD age: 64 ± 14 years old; 51% male; mean HbA1c 8.6 ± 1.3%) were included. On multivariable analysis, HbA1c, total cholesterol, LDL‐C and triglyceride variability were found to be predictors of SCD (p < .05).

Conclusion

HbA1c and lipid variability were predictive of SCD. Therefore, poor glucose control and variability in lipid parameters in diabetic patients are associated with aborted or actual SCD. These observations suggest the need to re‐evaluate the extent of glycemic control required for outcome optimization.
Radical Scavenging Potential of the Phenothiazine Scaffold: A Computational Analysis
Authors: Dalla Tiezza Marco , Hamlin Trevor A. , Bickelhaupt F. Matthias , Orian Laura
Published: September 2021

The reactivity of phenothiazine (PS), phenoselenazine (PSE), and phenotellurazine (PTE) with different reactive oxygen species (ROS) has been studied using density functional theory (DFT) in combination with the QM‐ORSA (Quantum Mechanics‐based Test for Overall Free Radical Scavenging Activity) protocol for an accurate kinetic rate calculation. Four radical scavenging mechanisms have been screened, namely hydrogen atom transfer (HAT), radical adduct formation (RAF), single electron transfer (SET), and the direct oxidation of the chalcogen atom. The chosen ROS are HO., HOO., and CH3OO.. PS, PSE, and PTE exhibit an excellent antioxidant activity in water regardless of the ROS due to their characteristic diffusion‐controlled regime processes. For the HO. radical, the primary active reaction mechanism is, for all antioxidants, RAF. But, for HOO. and CH3OO., the dominant mechanism strongly depends on the antioxidant: HAT for PS and PSE, and SET for PTE. The scavenging efficiency decreases dramatically in lipid environment and remains only significant (via RAF) for the most reactive radical (HO.). Therefore, PS, PSE, and PTE are excellent antioxidant molecules, especially in aqueous, physiological environments where they are active against a broad spectrum of harmful radicals. There is no advantage or significant difference in the scavenging efficiency when changing the chalcogen since the reactivity mainly derives from the amino hydrogen and the aromatic sites.
Immune‐related adverse events are associated with improved response, progression‐free survival, and overall survival for patients with head and neck cancer receiving immune checkpoint inhibitors
Authors: Foster Corey C. , Couey Marcus A. , Kochanny Sara E. , Khattri Arun , Acharya Rajesh K. , Tan Yi‐Hung Carol , Brisson Ryan J. , Leidner Rom S. , Seiwert Tanguy Y.
Published: September 2021

Background

The authors hypothesized that patients developing immune‐related adverse events (irAEs) while receiving immune checkpoint inhibition (ICI) for recurrent/metastatic head and neck cancer (HNC) would have improved oncologic outcomes.

Methods

Patients with recurrent/metastatic HNC received ICI at 2 centers. Univariate and multivariate logistic regression, Kaplan‐Meier methods, and Cox proportional hazards regression were used to associate the irAE status with the overall response rate (ORR), progression‐free survival (PFS), and overall survival (OS) in cohort 1 (n = 108). These outcomes were also analyzed in an independent cohort of patients receiving ICI (cohort 2; 47 evaluable for irAEs).

Results

The median follow‐up was 8.4 months for patients treated in cohort 1. Sixty irAEs occurred in 49 of 108 patients with 5 grade 3 or higher irAEs (10.2%). ORR was higher for irAE+ patients (30.6%) in comparison with irAE− patients (12.3%; P = .02). The median PFS was 6.9 months for irAE+ patients and 2.1 months for irAE− patients (P = .0004), and the median OS was 12.5 and 6.8 months, respectively (P = .007). Experiencing 1 or more irAEs remained associated with ORR (P = .03), PFS (P = .003), and OS (P = .004) in multivariate analyses. The association between development of irAEs and prolonged OS persisted in a 22‐week landmark analysis (P = .049). The association between development of irAEs and favorable outcomes was verified in cohort 2.

ConclusionS

The development of irAEs was strongly associated with an ICI benefit, including overall response, PFS, and OS, in 2 separate cohorts of patients with recurrent/metastatic HNC.
Comparative neuroanatomical distribution and expression levels of neuropeptide F in the central nervous system of the female freshwater prawn, Macrobrachium rosenbergii, during the ovarian cycle
Authors: Tinikul Yotsawan , Kruangkum Thanapong , Tinikul Ruchanok , Sobhon Prasert
Published: September 2021

Neuropeptide F (NPF) plays critical roles in controlling the feeding and reproduction of prawns. In the present study, we investigated changes in the expression levels of Macrobrachium rosenbergii neuropeptide F (MrNPF), and its neuroanatomical distribution in eyestalk (ES), brain (BR), subesophageal ganglion (SEG), thoracic ganglia (TG), and abdominal ganglia (AG), during the ovarian cycle of female prawn. By qRT‐PCR, the amount of MrNPF transcripts exhibited a gradual increase in the ES, BR, and combined SEG and TG from stages I and II, to reach a maximum level at stage III, and slightly declined at stage IV, respectively. The highest to lowest expression levels were detected in combined SEG and TG, BR, ES, and AG, respectively. MrNPF immunolabeling was observed in several neuronal clusters, associated fibers, and neuropils of these central nervous system (CNS) tissues. MrNPF‐ir was more intense in neurons and neuropils of SEG and TG than those found in other parts of the CNS. The number of MrNPF‐ir neurons and intensity of MrNPF‐ir were higher in the ES, BR, SEG, and TG at the late stages than those at the early stages of the ovarian cycle, while those in AG exhibited insignificant change. Taken together, there is a correlation between changes in the neuroanatomical distribution of MrNPF and stages of the ovarian cycle, implying that MrNPF may be an important neuropeptide that integrates sensory stimuli, including photo‐, chemo‐, and gustatory receptions, to control feeding and reproduction, particularly ovarian development, of this female prawn, M. rosenbergii.
Pap smear based cervical cancer detection using residual neural networks deep learning architecture
Authors: Sellamuthu Palanisamy Vijayanand , Athiappan Rajiv Kannan , Nagalingam Thirugnanasambandan
Published: September 2021

Detecting and classifying the Pap smear cell images is important task for cervical cancer identification. In this article, dual tree complex wavelet transform (DTCWT) based modified deep learning algorithm is proposed for classifying the Pap smear cell images into four different cases normal, carcinoma in situ, dysplastic, and superficial. This proposed work consists of data augmentation module, DTCWT module and convolutional neural networks (CNN) module for the automatic classification of Pap smear cell images. The CNN module required huge number of cell images for obtaining high classification rate. Hence, the shearing and flipping functions are used in the data augmentation process to improve the dataset samples for further CNN classification module. Then, the spatial pixel behavior of data augmented images is transferred into multimodal pixels using DTCWT, which creates the sub band coefficients in matrix format. This matrix is trained and classified using ResNet 18 which classifies the source Pap smear cell image into four classes. This developed method is tested on the Pap smear cell images available in open access dataset. The average Pap smear detection index (PDI) of the automatic Pap smear cell image classification system is about 99%.
Mesoionic and N‐Heterocyclic Carbenes Coordinated N+ Center: Experimental and Computational Analysis
Authors: Dubey Gurudutt , Awari Shruti , Singh Tejender , Sahoo Subash C. , Bharatam Prasad V.
Published: September 2021

N‐Heterocyclic carbenes, carbocyclic carbenes, remote N‐heterocyclic carbenes and N‐heterocyclic silylenes are known to form L→N+ coordination bonds. However, mesoionic carbenes (MICs) are not reported to form coordination bonds with cationic nitrogen. Herein, synthesis and quantum chemical studies were performed on 1,2,3‐triazol‐5‐ylidene stabilized N+ center. Six compounds with MIC→N+←NHC were synthesized. Density functional theory calculations and energy decomposition analysis were carried out to explore the bonding situation between MIC and N+ center. The C→N+ bond lengths were in the range of 1.295–1.342 Å and bond dissociation energies were <400 kcal/mol. Natural bond orbital analysis supported the presence of excess electron density (>3 electrons) at the N+ center. The computational and X‐ray diffraction analysis results confirmed the presence of divalent NI character of center nitrogen and MIC→N+←NHC coordination interactions.
Association between proton pump inhibitors and periodontal disease severity
Authors: Chawla Bhavneet K. , Cohen Robert E. , Yerke Lisa M.
Published: September 2021

Objectives

Proton pump inhibitors (PPIs) are commonly prescribed for the management of acid‐related gastrointestinal disorders. PPIs modulate osteoclast function, reduce gastric acid secretion, and are associated with the establishment of a more diverse gastrointestinal microbiota. Periodontitis is characterized by microbe‐associated host‐mediated inflammation that results in loss of periodontal attachment. The aim of this study was to assess whether a relationship exists between PPIs and periodontal disease.

Materials and methods

A retrospective analysis was performed using patient records from a faculty periodontal practice. The proportion of elevated probing depths was used to measure periodontitis severity. Statistical analysis was performed using independent sample t‐tests, and Chi‐square tests of independence.

Results

Records from 1093 patients were initially assessed. Fourteen percent of teeth were associated with ≥6 mm probing depths among PPI users, in contrast to 24% for patients not using PPIs (P = 0.030). Similarly, 27% of teeth exhibited ≥5 mm probing depths among PPI users versus 40% for non‐PPI users (P = 0.039).

Conclusions

The results suggest that PPIs are associated with a reduced proportion of elevated probing depths. Future prospective studies are indicated to elucidate possible mechanisms through which PPIs might affect, and potentially be used in the treatment of, periodontitis.
Bimetallic Cu−Co−Se Nanotube Arrays Assembled on 3D Framework: an Efficient Bifunctional Electrocatalyst for Overall Water Splitting
Authors: Ma Zizai , Gu Xundi , Liu Guang , Zhao Qiang , Li Jinping , Wang Xiaoguang
Published: September 2021

Highly active bifunctional electrocatalysts for water splitting are of particular importance for the widespread usage of renewable energy, which require synergistic effect of ingenious architecture and intrinsic catalytic activity. Herein, a novel Cu−Co−Se nanotube array supported on 3D copper skeleton was synthesized as high‐efficiency bifunctional electrocatalyst for overall water splitting via a facile two‐step hydrothermal method. The rationally designed Cu−Co−Se nanotube electrocatalyst exhibited good electrocatalytic performance, with overpotential of only 152 mV to generate 10 mA cm−2 for the hydrogen evolution reaction and a small overpotential of 332 mV to drive a current density of 50 mA cm−2 for the oxygen evolution reaction. The good electrocatalytic performance was mainly due to the large electrochemical surface area and electronic coupling synergies triggered by the self‐supported bimetallic nanotube architecture. The water splitting system assembled using Cu−Co−Se nanotube as cathode and anode only needed a cell voltage of 1.65 V to drive a current density of 10 mA cm−2 with long durability of 50 h for overall water splitting. Furthermore, density functional theory calculations proved that the existence of electron exchange between the neighboring bimetals as well as the coupling between Cu, Co, and Se contributed to the improvement of the water splitting performance. This work provides a general strategy to develop cost‐efficient and geometrically superior bimetallic electrocatalysts toward water splitting for large‐scale hydrogen production.
Iron‐Based NASICON‐Type Na4Fe3(PO4)2(P2O7) Cathode for Zinc‐Ion Battery: Zn2+/Na+ Co‐Intercalation Enabling High Capacity
Authors: Ma Xudong , Wang Donghai , Xu Ruimei , Lai Yongjian , Yu Xiao , Liu Yong
Published: September 2021

The development of high‐performance cathode materials for aqueous zinc‐ion batteries (ZIBs) based on nontoxic and earth‐abundant elements remains a great challenge. This study introduces the iron‐based NASICON‐type material Na4Fe3(PO4)2(P2O7) with carbon layer (NFPP@C) as a cathode material for ZIBs. When Zn2+/Na+ dual ion electrolyte is employed, NFPP@C shows a high capacity of 114.4 mAh g−1 with two voltage plateaus, excellent rate capability (95 mAh g−1 at 2 A g−1), and long‐term cycling stability (66.4 mAh g−1 after 1800 cycles at 1 A g−1). The outstanding electrochemical performance is ascribed to the synergistic use of NFPP@C and dual ion electrolyte. The NASICON‐structure and carbon layer of NFPP@C enable fast ion and electron transport, whereas Na+ in the electrolyte reduces the concentration gradient between the electrode and electrolyte, and thus inhibits excessive extraction of Na+ from NFPP, maintaining structural stability. Moreover, Zn2+/Na+ co‐intercalation in NFPP@C brings two potential platforms and enhanced capacity.
Ethologically relevant repeated acute social stress induces maternal neglect in the lactating female mouse
Authors: Rosinger Zachary J. , Mayer Heather S. , Geyfen Jacqueline I. , Orser Mable K. , Stolzenberg Danielle S.
Published: September 2021

Psychosocial stress is a top predictor of peripartum mood disorders in human mothers. In the present study, we developed a novel paradigm testing the effects of direct and vicarious social stress on maternal and mood‐related behaviors in B6 mice. Using a novel housing paradigm, we examined the extent to which postpartum dams withdrew from litters following psychosocial stress. Repeated acute direct social stress involved exposing dams to a virgin male mouse for 7 min/day on postpartum days 5–7 during a brief (15‐min) mother–pup separation. To remove the effects of direct stress, the vicarious social stress dams were housed in the same vivarium as direct social stressed dams, but without direct exposure to intruders. Control dams were given mock intruder exposure and housed in a separate vivarium room containing breeding mice. All dams experienced pup separation, and maternal care was investigated upon reunion. Direct and vicarious social stress induced significant deficits in maternal care and increased maternal anxiety relative to controls. Although vicarious stress effects were more likely to occur on days when there was acute stress exposure, direct stress sustained maternal deficits 24 h after the final stressor. Together, these data suggest psychosocial stress induces aberrant maternal phenotypes in mice.
The roots of paternal depression: Experienced and nonexperienced trauma or Folie a Deux?
Authors: Ferber Sari Goldstein , Braun Katharina , Weller Aron
Published: September 2021

The transition to fatherhood may be challenged with anxiety and trepidation. A high prevalence has been found for paternal depression and it is reactive to maternal depression. This review aims to address potential sources of paternal depression, which may have adverse consequences on child development. We describe through three hypotheses how fathers may be at risk of depression during the transition to fatherhood: (1) psychological (interacting with ecological systems); (2) brain functional∖structural changes; and (3) (epi)genomic. We propose that paternal stressful experiences during the transition to fatherhood may be the source for paternal depression through direct stressful paternal experiences or via (potential, currently debated) nonexperienced (by the father) epigenomic transgenerational transmission. On the other hand, we suggest that resilient fathers may undergo a transient dysphoric period affected by identifying with the newborn's vulnerability as well as with the mother's postpartum vulnerability resulting in “paternity blues.” In accordance with recent views on paternal “heightened sensitivity” toward the infant, we propose that the identification of both parents with the vulnerability of the newborn creates a sensitive period of Folie a Deux (shared madness) which may be a healthy transient, albeit a quasi‐pathological period, recruited by the orienting response of the newborn for survival.
MicroRNA roles in regeneration: Multiple lessons from zebrafish
Authors: Ribeiro Amanda Oliveira , de Oliveira Arthur Casulli , Costa Juliana Mara , Nachtigall Pedro Gabriel , Herkenhoff Marcos Edgar , Campos Vinicius Farias , Delella Flávia Karina , Pinhal Danillo
Published: September 2021

MicroRNAs (miRNAs) are small noncoding RNAs with pivotal roles in the control of gene expression. By comparing the miRNA profiles of uninjured vs. regenerating tissues and structures, several studies have found that miRNAs are potentially involved in the regenerative process. By inducing miRNA overexpression or inhibition, elegant experiments have directed regenerative responses validating relevant miRNA‐to‐target interactions. The zebrafish (Danio rerio) has been the epicenter of regenerative research because of its exceptional capability to self‐repair damaged tissues and body structures. In this review, we discuss recent discoveries that have improved our understanding of the impact of gene regulation mediated by miRNAs in the context of the regeneration of fins, heart, retina, and nervous tissue in zebrafish. We compiled what is known about the miRNA control of regeneration in these tissues and investigated the links among up‐regulated and down‐regulated miRNAs, their putative or validated targets, and the regenerative process. Finally, we briefly discuss the forthcoming prospects, highlighting directions and the potential for further development of this field.