bluuebunny/crossref_metadata_2025_split huggingface dataset:
Kinetic Limitations in Single‐Crystal High‐Nickel Cathodes
Authors: Ge Mingyuan , Wi Sungun , Liu Xiang , Bai Jianming , Ehrlich Steven , Lu Deyu , Lee Wah‐Keat , Chen Zonghai , Wang Feng 
Published: November 2020

AbstractHigh‐nickel cathodes attract immense interest for use in lithium‐ion batteries to boost Li‐storage capacity while reducing cost. For overcoming the intergranular‐cracking issue in polycrystals, single‐crystals are considered an appealing alternative, but aggravating concerns on compromising the ionic transport and kinetic properties. We report here a quantitative assessment of redox reaction in single‐crystal LiNi0.8Mn0.1Co0.1O2 using operando hard X‐ray microscopy/spectroscopy, revealing a strong dependence of redox kinetics on the state of charge (SOC). Specifically, the redox is sluggish at low SOC but increases rapidly as SOC increases, both in bulk electrodes and individual particles. The observation is corroborated by transport measurements and finite‐element simulation, indicating that the sluggish kinetics in single‐crystals is governed by ionic transport at low SOC and may be alleviated through synergistic interaction with polycrystals integrated into a same electrode.
An ER‐Targeting Iridium(III) Complex That Induces Immunogenic Cell Death in Non‐Small‐Cell Lung Cancer
Authors: Wang Lili , Guan Ruilin , Xie Lina , Liao Xinxing , Xiong Kai , Rees Thomas W. , Chen Yu , Ji Liangnian , Chao Hui 
Published: November 2020

AbstractImmunogenic cell death (ICD) is a vital component of therapeutically induced anti‐tumor immunity. An iridium(III) complex (Ir1), containing anN,N‐bis(2‐chloroethyl)‐azane derivate, as an endoplasmic reticulum‐localized ICD inducer for non‐small cell lung cancer (NSCLC) is reported. The characteristic discharge of damage‐associated molecular patterns (DAMPs), that is, cell surface exposure of calreticulin (CRT), extracellular exclusion of high mobility group box 1 (HMGB1), and ATP, were generated byIr1in A549 lung cancer cells, accompanied by an increase in endoplasmic reticulum stress and reactive oxygen species (ROS). The vaccination of immunocompetent mice withIr1‐treated dying cells elicited an antitumor CD8+T cell response and Foxp3+T cell depletion, which eventually resulted in long‐acting anti‐tumor immunity by the activation of ICD in lung cancer cells.Ir1is the first Ir‐based complex that is capable of developing an immunomodulatory response by immunogenic cell death.
Cationic Boron Formazanate Dyes**
Authors: Maar Ryan R. , Katzman Benjamin D. , Boyle Paul D. , Staroverov Viktor N. , Gilroy Joe B. 
Published: November 2020

AbstractIncorporation of cationic boron atoms into molecular frameworks is an established strategy for creating chemical species with unusual bonding and reactivity but is rarely thought of as a way of enhancing molecular optoelectronic properties. Using boron formazanate dyes as examples, we demonstrate that the wavelengths, intensities, and type of the first electronic transitions in BN heterocycles can be modulated by varying the charge, coordination number, and supporting ligands at the cationic boron atom. UV‐vis absorption spectroscopy measurements and density‐functional (DFT) calculations show that these modulations are caused by changes in the geometry and extent of π‐conjugation of the boron formazanate ring. These findings suggest a new strategy for designing optoelectronic materials based on π‐conjugated heterocycles containing boron and other main‐group elements.
Synthesis of Anthracene‐Based Cyclic π‐Clusters and Elucidation of their Properties Originating from Congested Aromatic Planes
Authors: Nishiuchi Tomohiko , Kisaka Kazuki , Kubo Takashi 
Published: November 2020

AbstractSynthesis and properties of anthracene‐based cyclic π‐clusters which possess two and four anthracene units are discussed. The optimal cyclization conditions were determined based on a nickel(0)‐mediated reaction that afforded a cyclic anthracene dimer as the major product. Bringing two anthracene planes in close proximity in a face‐to‐face manner resulted in red‐shifted absorption owing to the narrowing of the HOMO–LUMO gap. The cyclic anthracene dimer exhibits multi‐stimuli responsiveness due to high π‐congestion. For example, photoirradiation on the anthracene dimer affords its photoisomer having C−C bonds that are longer than 1.65 Å, which can undergo thermal reversion under gentle heating. This enabled mechanochromism of the photoisomer (colorless) to the original anthracene dimer (red). Photoisomerization was also observed in the crystalline state, accompanied by crystal jumping or collapsing, that is, the photosalient effect.
Almost 100 % Peroxymonosulfate Conversion to Singlet Oxygen on Single‐Atom CoN2+2 Sites
Authors: Mi Xueyue , Wang Pengfei , Xu Shizhe , Su Lina , Zhong Hui , Wang Haitao , Li Yi , Zhan Sihui 
Published: November 2020

AbstractSingle‐atom CoN4 active sites have demonstrated excellent efficiency in peroxymonosulfate activation. However, the identification of CoN4 active sites and the detailed singlet oxygen generation mechanism in peroxymonosulfate activation remains ambiguous. We demonstrate a strategy to regulate the generation of reactive oxygen species by atomically dispersed cobalt anchored on nitrogen‐doped carbon. As indicated by experiment and DFT calculations, CoN2+2 was the active site and singlet oxygen was the predominant reactive oxygen species with a proportion of 98.89 %. Spontaneous dissociation of adsorbed peroxymonosulfate on the CoN2+2 active sites was energetically unfavorable because of the weakly positive Co atoms and CoN2+2 coordination, which directed PMS oxidation by a non‐radical pathway and with simultaneous singlet oxygen generation. The generated singlet oxygen degraded several organic pollutants with high efficiency across a broad pH range.
Minireview: Applications of NMR‐based metabolomics for the detection and characterisation of toxoplasmosis in felids
Authors: Hunter Elena , Wilson Philippe B. 
Published: November 2020

AbstractToxoplasmosis is an infection caused by the intercellular protozoan parasite Toxoplasma gondii. The parasite has the three‐stage life cycle: oocysts, tachyzoites, and bradyzoites. Felids are the only known hosts for the sexual reproduction of T. gondii and, therefore, play a crucial role in the transmission of toxoplasmosis. A single cat could spread the parasite to many hosts. Due to the intercellular nature of the parasite, T. gondii strongly depends on a host's metabolism in order to leverage carbon and nutrient sources. Therefore, the parasite could be detected in body fluids via observation and analysis of metabolic alterations. A range of analytical techniques such as nuclear magnetic resonance (NMR), mass spectrometry coupled with liquid chromatography, and Raman spectroscopy could be applied for the analysis of body fluids of infected animals. However, NMR consists of highly specific analytical techniques due to high reproducibility, availability of a variety of databases, and the ability to obtain the structures of unknown compounds. We present the current extent of NMR‐based metabolomics on felid toxoplasmosis and suggest future considerations.
A rapid and cost‐effective method based on dispersive liquid‐liquid microextraction coupled to injection port silylation‐gas chromatography‐mass spectrometry for determination of morphine in illicit opium
Authors: Jain Rajeev , Singh Meenu , Kumari Aparna , Tripathi Rohitshva Mani 
Published: November 2020

AbstractA simple, rapid, cost‐effective and environment friendly analytical method based on dispersive liquid‐liquid microextraction (DLLME) coupled to injection port silylation (IPS)–gas chromatography‐mass spectrometry is described for the determination of morphine in illicit opium samples. Raw opium was dispersed in ultrapure water and 5 mL of aqueous sample was subjected to DLLME by rapidly injecting a mixture of chloroform and acetone (extraction and disperser solvent, respectively) followed by ultrasonication for 1 min and subsequent centrifugation for 3 min at 5000 rpm. The sedimented phase thus obtained was reconstituted in acetonitrile and 1 µL along with 1 µL of N,O‐Bis(trimethylsilyl)acetamide (BSA) was injected manually into GC‐MS injection port at a temperature of 250°C. The derivatization reaction was completed instantaneously inside the heated GC‐MS injection port without any side product. Various parameters associated with IPS and DLLME have been thoroughly optimized. Under the optimized conditions, the method has been found linear in the range of 5‐50 µg/mL with a correlation coefficient (R2) of 0.997. The limit of detection (LOD) and limit of quantification (LOQ) for morphine‐diTMS were found to be 1.6 and 4.8 µg/mL. The method has been successfully applied for the quantitative analysis of morphine in illicit opium samples. In conclusion, the proposed method has completely eliminated the time consuming and laborious steps of LLE and in‐vial silylation and can be routinely used for analysis of opium and other polar analytes in forensic science laboratories.
Acrylic‐based fire‐retardant coatings for steel protection: Employing the concept of in situ ceramization
Authors: Anees Sheik Mohamed , Dasari Aravind 
Published: November 2020

AbstractTraditional intumescent coatings are widely used as passive fire‐protective coatings for steel structures as they are capable of expanding in the range of 20–50 times the original thickness thereby providing excellent insulation. However, the fragile nature of such residue and susceptibility to thermo‐oxidation given their carbonaceous nature are key problematic issues. The concept of in situ ceramization is explored in this work as a means to form inorganic cohesive char with improved rigidity and thermo‐oxidative stability. Coating samples were prepared by incorporating ammonium polyphosphate, talc, Mg(OH)2, and polydimethylsiloxane as additives into acrylic resin at different weight fractions. Thermal analysis and x‐ray diffraction have confirmed the reactions between the additives to form various crystalline magnesium phosphate phases, and to a small extent, silicon phosphate, thereby ensuring the thermo‐oxidative stability of the residue. This is reiterated by the fire performance tests (by exposing the coatings to a temperature profile in a furnace similar to ISO 834 fire curve). Despite the advantages of rigid char and its thermo‐oxidative stability as a result of formation of inorganic phosphates, the lack of swelling has resulted in relatively poor insulation capabilities of the char, and subsequently, compromised the fire protection times (that are in the range of 45–55 min). However, pyrolysis flow combustion calorimeter results of the coatings are promising and have shown a significant drop of up to 70% in the peak of heat release rate values as compared to neat resin.
Syntheses and Properties of (Nitronyl nitroxide)‐substituted Tri‐phenylamine ortho‐Bridged by Two Oxygen and Sulfur Atoms
Authors: Yokoyama Naoki , Tanaka Nobuaki , Fujimoto Natsumi , Tanaka Rika , Suzuki Shuichi , Shiomi Daisuke , Sato Kazunobu , Takui Takeji , Kozaki Masatoshi , Okada Keiji 
Published: November 2020

AbstractA nitronyl nitroxide unit (NN) was linked with a triphenylamine‐based condensed polycyclic skeleton DOTT to form a radical substituted donor NN‐DOTT. X‐ray crystal structure analysis demonstrated a flat bowl shape of the DOTT unit. EPR spectra showed the localization of electron spin on the NN unit. Chemical oxidation of the DOTT unit produced radical‐substituted radical cation salts NN‐DOTT+ ⋅ SbF6− and NN‐DOTT+ ⋅ FeBr4− that are stable under ambient conditions. The magnetic behavior of NN‐DOTT+ ⋅ SbF6− is characterized by the strong intramolecular ferromagnetic interaction between NN and DOTT+. The X‐ray structural analysis of NN‐DOTT+ ⋅ FeBr4− shows planar structure of DOTT and 1D mixed‐stack column of NN‐DOTT+ and FeBr4−. Magnetic measurements established that NN‐DOTT+ ⋅ FeBr4− undergoes magnetic phase transition into a weak ferromagnet at 7 K.
Using behavior contracts to improve behavior of children and adolescents in multiple settings
Authors: Edgemon Anna Kate , Rapp John T. , Coon Jodi C. , Cruz‐Khalili Amir , Brogan Kristen M. , Richling Sarah M. 
Published: November 2020

AbstractResearch has shown that behavior contracts, a form of contingency management, can promote a wide range of behavior changes for individuals in varied populations; however, relatively few studies have been conducted in nonacademic settings. In the context of two service projects, we evaluated the extent to which behavior contracts improved problem behavior for 11 children and adolescents in residential treatment facilities and foster homes using nonconcurrent multiple baseline across participants’ designs with three or more tiers and supplemental statistical analysis for each tier. Practitioners in each setting implemented individualized behavior contracts for 5 to 59 weeks. Results show that behavior improved substantially for six participants but was relatively unchanged for the other five participants. We discuss the limitations of this clinically driven study, as well as clinical implications of our mixed findings.
Mangiferin and organ fibrosis: A mini review
Authors: Zhang Lijun , Huang Cheng , Fan Shengjie 
Published: November 2020

AbstractFibrosis is the end stage of many chronic diseases, which results in organ function failure and high mortality. Mangiferin is a major constituent in mango and other 16 plants, and has been shown a variety of pharmacological effects, such as antioxidant, antibacterial, anti‐tumor, anti‐inflammation. The emerging evidence has shown that mangiferin can improve renal interstitial fibrosis, pulmonary fibrosis, myocardial fibrosis and hepatic fibrosis through the inhibition of inflammation, oxidative stress and fibrogenesis effects, indicating that mangiferin is promising therapeutic choice for organ fibrosis. The aim of this review is to summarize the therapeutic effects of mangiferin on fibrosis of various organs and the underlying mechanisms.
The role of phytochemicals in sepsis: A mechanistic and therapeutic perspective
Authors: Alikiaii Babak , Bagherniya Mohammad , Askari Gholamreza , Johnston Thomas P. , Sahebkar Amirhossein 
Published: November 2020

AbstractSepsis and septic shock are still a leading cause of mortality and morbidity in intensive care units worldwide. Sepsis is an uncontrolled and excessive response of the innate immune system toward the invading infectious microbes, characterized by the hyper‐production of pro‐inflammatory mediators such as interleukin (IL)‐1β, IL‐6, tumor‐necrosis factor (TNF)‐α, and high‐mobility group box 1 (HMGB1). In severe sepsis, the overwhelming production of pro‐inflammatory cytokines and reactive oxygen species may compromise organ function and lead to the induction of abnormal apoptosis in different organs, resulting in multiple organ dysfunction syndrome and death. Hence, compounds that are able to attenuate inflammatory responses may have therapeutic potential for sepsis treatment. Understanding the pathophysiology and underlying molecular mechanisms of sepsis may provide useful insights in the discovery and development of new effective therapeutics. Therefore, numerous studies have invested much effort into elucidating the mechanisms involved with the onset and development of sepsis. The present review mainly focuses on the molecules and signaling pathways involved in the pathogenicity of sepsis. Additionally, several well‐known natural bioactive herbal compounds and phytochemicals, which have shown protective and therapeutic effects with regard to sepsis, as well as their mechanisms of action, are presented. This review suggests that these phytochemicals are able to attenuate the overwhelming inflammatory responses developed during sepsis by modulating different signaling pathways. Moreover, the anti‐inflammatory and cytoprotective activities of phytochemicals make them potent compounds to be included as complementary therapeutic agents in the diets of patients suffering from sepsis in an effort to alleviate sepsis and its life‐threatening complications, such as multi‐organ failure.
Experimental and theoretical rationalization for the base pairing abilities of inosine, guanosine, adenosine, and their corresponding 8‐oxo‐7,8‐dihydropurine, and 8‐bromopurine analogues within A‐form duplexes of RNA
Authors: Skinner Austin , Yang Chou‐Hsun , Hincks Kazuki , Wang Haobin , Resendiz Marino J. E. 
Published: November 2020

AbstractInosine is an important RNA modification, furthermore RNA oxidation has gained interest due, in part, to its potential role in the development/progression of disease as well as on its impact on RNA structure and function. In this report we established the base pairing abilities of purine nucleobases G, I, A, as well as their corresponding, 8‐oxo‐7,8‐dihydropurine (common products of oxidation at the C8‐position of purines), and 8‐bromopurine (as probes to explore conformational changes), derivatives, namely 8‐oxoG, 8‐oxoI, 8‐oxoA, 8‐BrG, and 8‐BrI. Dodecamers of RNA were obtained using standard phosphoramidite chemistry via solid‐phase synthesis, and used as models to establish the impact that each of these nucleobases have on the thermal stability of duplexes, when base pairing to canonical and noncanonical nucleobases. Thermal stabilities were obtained from thermal denaturation transition (Tm) measurements, via circular dichroism (CD). The results were then rationalized using models of base pairs between two monomers, via density functional theory (DFT), that allowed us to better understand potential contributions from H‐bonding patterns arising from distinct conformations. Overall, some of the important results indicate that: (a) an anti‐I:syn‐A base pair provides thermal stability, due to the absence of the exocyclic amine; (b) 8‐oxoG base pairs like U, and does not induce destabilization within the duplex when compared to the pyrimidine ring; (c) a U:G wobble‐pair is only stabilized by G; and (d) 8‐oxoA displays an inherited base pairing promiscuity in this sequence context. Gaining a better understanding of how this oxidatively generated lesions potentially base pair with other nucleobases will be useful to predict various biological outcomes, as well as in the design of biomaterials and/or nucleotide derivatives with biological potential.
Selective and reliable determination of obacunone in rat plasma using solid‐phase extraction by liquid chromatography tandem mass spectrometry: Application to a pharmacokinetic study
Authors: Li Qian , Gao Yong , Wang Maoyu 
Published: November 2020

AbstractThis study aimed to develop a highly selective, sensitive and fast liquid chromatography tandem mass spectrometric (LC–MS/MS) method for the determination of obacunone in rat plasma. Sample preparation was accomplished by a simple solid‐phase extraction procedure. Chromatographic separation was carried out on an ACQUITY BEH C18 column using acetonitrile/methanol (1:1, v/v) and 0.1% formic acid in water as mobile phase at a flow rate of 0.4 mL/min. Quantification was performed with multiple reactions monitoring in positive ion mode with the precursor‐to‐product ion transitions at m/z 455.2 > 161.1 for obacunone and m/z 515.2 > 161.1 for nomilin (internal standard). The assay was demonstrated to be linear over the concentration range of 0.1–1,000 ng/mL with correlation coefficient >0.999 (r > 0.999). The intra‐ and inter‐day accuracy ranged from −8.33 to 10.40%, while the precision was <10.41%. The mean extraction recovery was >75.32%, and the assay was free of matrix effect. The validated LC–MS/MS method was successfully applied to the pharmacokinetic study of obacunone in rats after oral and intravenous administrations. The oral bioavailability of obacunone was 13.59%.
Fatherhood status in relation to prostate cancer risks in two large U.S.‐based prospective cohort studies
Authors: Geczik Ashley M. , Kelly Scott P. , Pfeiffer Ruth M. , Huang Wen‐Yi , Liao Linda M. , Zhou Cindy K. , Brinton Louise A. , Cook Michael B. 
Published: November 2020

AbstractBackgroundDespite the high incidence and mortality of prostate cancer (PCa) in the Unites States, few risk factors have been consistently linked with these PCa outcomes. Assessing proxies of reproductive factors may offer insights into PCa pathogenesis. In this study, we examined fatherhood status as a proxy of fertility in relation to total, nonaggressive, aggressive, and fatal PCa.MethodsWe examined participants of two cohorts, the NIH‐AARP Diet and Health (NIH‐AARP) Study and Prostate, Lung, Colorectal, and Ovarian (PLCO) Cancer Screening Trial. We used Cox proportional hazards regression to estimate hazard ratios (HRs) and 95% confidence intervals of associations between fatherhood status and number of children sired in relation to PCa incidence.ResultsFatherhood status (one or more children vs. childless) was positively associated with total PCa risk in NIH‐AARP or PLCO, but was not statistically significant (p = 0.06 and 0.55, respectively). Number of children sired indicated a slightly elevated risk of total PCa, but HRs were rarely significant and were of a fairly constant magnitude with no discernable trend relative to the childless referent group. Associations were similar for nonaggressive and aggressive PCa. The trend test for fatal PCa was statistically significant in NIH‐AARP (ptrend < 0.01), despite none of the individual categorical point estimates reaching this threshold.ConclusionThis study provides tentative evidence that fathering children is associated with a slightly increased PCa risk. Future research should strive to assess better proxies of reproductive function in relation to aggressive and fatal PCa to provide more specific evidence for this putative relationship.
Q‐sort methodology: Bridging the divide between qualitative and quantitative. An introduction to an innovative method for psychotherapy research
Authors: Rost Felicitas 
Published: November 2020

AbstractQ‐methodology offers unique opportunities for counselling and psychotherapy researchers and clinicians. It is an innovative technique capable of bridging the divide between clinical knowledge and the quantitative systematisation of it. It was initially developed by Stephenson as a data collection and data analytic method to empirically study human subjectivity. It was then extended by the British School to study shared viewpoints, thereby adopting a multi‐participant design and a highly unusual form of qualitative analysis. Finally, it was adapted by the Californian School for use as a standardised observer‐rated assessment tool. Its attractiveness stems from its aptitude to produce holistic data as it collects both quantitative and narrative data. This paper will provide an introduction to Q‐statistics and Q‐methodology (person‐centred) by contrasting it to R‐statistics and R‐methodology (variable‐centred). It will then provide an overview of the three schools of Q‐methodology and their various merits demonstrated with an example.