bluuebunny/crossref_metadata_2025_split huggingface dataset:
Linear Optical Absorptions of Photo/Thermochromic Organic Molecules Interacting with a Gold Nanoparticle
Authors: Essenbæk David Nørgaard , Hillers-Bendtsen Andreas Erbs , Mikkelsen Kurt V. 
Published: March 2022

We present linear optical absorptions of photo/thermochromic molecules interacting with a gold nanoparticle. The photo/thermochromic system is the dihydroazulene/vinylheptafulvene (DHA/VHF) system and our aim is to study the effects of the interaction between the gold nanoparticle and the molecular systems. We consider the changes of the one-photon excitations of the dihydroazulene/vinylheptafulvene system as we increase the interactions between the molecules and the nanoparticle by decreasing the distance between them. We utilize a quantum mechanical/molecular mechanical method for investigating the photo/thermochromic molecular system interacting with the gold nanoparticle. The photo/thermochromic molecules are described quantum mechanically using density functional theory whereas the gold nanoparticle is represented as gold atoms with atomic polarizabillities using molecular mechanics.
We observed that the optical properties of the photo/thermochromic systems are affected by the presence of the nanoparticle and the changes depend strongly on the conformer of the molecular system along with the relative orientation and distance between the photo/thermochromic molecules and the nanoparticle.
Chlorobenzenesulfonic Potassium Salts as the Efficient Multifunctional Passivator for the Buried Interface in Regular Perovskite Solar Cells
Authors: Dong Yao , Shen Wenjian , Dong Wei , Bai Cong , Zhao Juan , Zhou Yecheng , Huang Fuzhi , Cheng Yi‐Bing , Zhong Jie 
Published: March 2022

AbstractThe interfacial properties for the buried junctions of the perovskite solar cells (PSCs) play a crucial role for the further enhancement of the power conversion efficiency (PCE) and stability of devices. Delicate manipulation of the interface properties such as the defect density, energy alignment, perovskite film quality, etc., guarantees efficient extraction and transport of photogenerated carriers. Herein, chlorobenzenesulfonic potassium salts are presented as a novel multifunctional agent to modify the buried tin oxide (SnO2)/perovskite interface for regular PSCs. The increasing number of carbon‐chlorine bonds (CCl) in 2,4,5‐trichlorobenzenesulfonic potassium (3Cl‐BSAK) exhibit efficient interaction with uncoordinated Sn, effectively filling oxygen vacancies in the SnO2 surface. Importantly, synergistic effects of the functional group‐rich organic anions and the potassium ion are achieved for reduced defect density, carrier recombination, and hysteresis. A champion PCE of 24.27% and the open‐circuit voltage (VOC) up to 1.191 V for modified devices are obtained. The unencapsulated devices maintain 80% of their initial PCE after aging at 80 °C for 800 h in the atmosphere and 95% after aging for 100 d. With 3Cl‐BSAK decoration, a high efficiency semitransparent PSC with a PCE of 12.83% and an average visible light transmittance (AVT) over 27% is also obtained.
Anionic Cyanine J‐Type Aggregate Nanoparticles with Enhanced Photosensitization for Mitochondria‐Targeting Tumor Phototherapy
Authors: Li Yibin , Ma Teng , Jiang Hao , Li Wei , Tian Di , Zhu Jintao , Li Zhong'an 
Published: March 2022

AbstractCyanines have been widely used as the photosensitizers (PSs) in the biomedical field, but controlling their molecular aggregates in nanoparticles (NPs) remains a major challenge. Moreover, the impact of aggregate behaviors of cyanines on the photosensitization is still unclear. Herein, the first anionic cyanine PSs based on a tricyanofuran end group have been designed by achieving supramolecular J‐type aggregates in NPs via counterion engineering. Our results indicate that J‐type aggregates in NPs can not only bring significantly red‐shifted emission, negatively charged surface, and high photostability, but also enable a significant 5‐fold increase in singlet oxygen generation efficiency compared to that in the nonaggregate state, providing strong experimental evidence for the superiority of J‐aggregates in enhancing photosensitization. Thus, combined with the mitochondria‐targeting ability, the J‐type aggregate NPs show remarkable in vivo antitumor phototheranostic efficacy, making them have a potential for clinical use.
Protein‐Mediated Biosynthesis of Semiconductor Nanocrystals for Photocatalytic NAD(P)H Regeneration and Chiral Amine Production
Authors: Bachar Oren , Meirovich Matan M. , Zeibaq Yara , Yehezkeli Omer 
Published: March 2022

AbstractThe use of predesigned bioengineered proteins for self‐grown nanomaterials is a promising strategy that opens new scientific directions for biotic‐abiotic nano‐bio hybrid configurations. The unique properties of nanomaterials can alter the original biological paradigm to allow novel metabolic routes or new activation triggers. In this work, we present a synthetic methodology for self‐grown cadmium sulfide quantum dots in a 12‐mer bioengineered stable protein 1 under ambient conditions. The sized controlled crystalline QDs are characterized and utilized for NADPH regeneration that is in turn used for the activation of the imine reductase enzyme. The presented nano‐bio hybrid system enables the production of a single enantiomeric product that is required for the pharmaceutical industry. Our designed system presents superior activity and can continuously operate for at least 22 hrs with 82 % conversion efficiency. The obtained results may lay the foundations for future nano‐bio hybrid systems that can operate both in vitro and in vivo.
Quantized‐output‐based least squares of ARX systems
Authors: Jing Lida 
Published: March 2022

SummaryThis paper considers the estimates of parameters of stochastic autoregressive exogenous input (ARX) systems with quantized data. The quantized error caused by quantized data brings difficulties to the parameter estimation of ARX systems. Therefore, I start with the boundedness of quantized error and design the size of quantized error thanks to good properties of the least squares. Then the influences of the noise of the system itself and the bounded noise caused by quantized error on the parameter estimation error are analyzed, respectively. The inputs of the system are designed to make the system satisfy the persistent excitation condition, so as to ensure the boundedness of the parameter estimation error. A numerical example is given to demonstrate the theorem.
Quantitative analysis of favipiravir and hydroxychloroquine as FDA‐approved drugs for treatment of COVID‐19 using synchronous spectrofluorimetry: application to pharmaceutical formulations and biological fluids
Authors: El Sharkasy Mona E. , Tolba Manar M. , Belal Fathalla , Walash Mohamed , Aboshabana Rasha 
Published: March 2022

AbstractCoronavirus disease 2019 (COVID‐19) is a contagious viral infection caused by coronavirus 2 (SARS‐CoV‐2) that causes severe acute respiratory syndrome. It has ravaged several countries and burdened many healthcare systems. As the process of authorizing a novel treatment for human use is extensive and involves multiple phases to obtain safety information and identify potential concerns. Therefore, the fastest and easiest choice was to use United States Food and Drug Administration (US FDA)‐approved drugs such as favipiravir and hydroxychloroquine. For the simultaneous estimation of both medications, a simple synchronous spectrofluorimetric approach was established in which both drugs were measured at 372 and 323 nm, respectively in the presence of each other without interference at Δλ 60 nm. The effect of various experimental conditions on synchronous fluorescence intensities were thoroughly investigated and optimized. The maximum synchronous fluorescence intensities were obtained at pH 5.4 using acetate buffer (0.2 M, 0.5 ml) and ethanol as a diluent. Excellent linearity ranges were obtained using 1.0–18.0 ng/ml and 10.0–120.0 ng/ml for favipiravir and hydroxychloroquine, respectively. The approach exhibited high sensitivity with detection limits down to 0.25 ng/ml and 1.52 ng/ml and quantitation limits down to 0.77 ng/ml and 4.62 ng/ml, respectively. Spiking human plasma samples with the studied drugs yielded high % recoveries, allowing a significant bioanalytical application. Moreover, the method was validated according to International Conference on Harmonization guidelines and further applied to commercial pharmaceutical preparations with good results.
A Mathcad‐based educational experience to address the design of nonisothermal plug flow reactors
Authors: Cuadri Antonio A. , Gallego Rocío , Martín‐Alfonso María J. , Delgado‐Sánchez Clara , Cortés‐Triviño Esperanza , Tenorio‐Alfonso Adrián , Borrero‐López Antonio M. , Ortega Francisco J. 
Published: March 2022

AbstractMathcad is a simple‐to‐use and intuitive mathematical software that helps students to minimize the mathematical difficulties involved in solving engineering problems. The design of nonisothermal plug flow reactors (PFR) is a fundamental issue within the field of chemical reaction engineering; however, its teaching–learning process is hindered by students' mathematical difficulties in solving ordinary differential equations. In this paper, the software Mathcad was conveniently integrated into an educational experience through the resolution of two real case studies. In the first one, a simple liquid‐phase reaction is considered in a PFR working at different operating conditions, whereas the second case evaluates a PFR taking place multiple reactions (parallel reactions) with a heat exchanger attached. The assessment of this experience, which was held into two 5‐h Mathcad workshops, revealed that Mathcad made the design of non‐isothermal PFR more appealing, facilitated the understanding of the design process, and brought another dimension to the way the students perform complex calculations.
Probing the Potential of Hitherto Unexplored Base‐Stabilized Borylenes in Dinitrogen Binding
Authors: Fantuzzi Felipe , Moral Rubi , Dewhurst Rian D. , Braunschweig Holger , Phukan Ashwini K. 
Published: March 2022

AbstractInvited for the cover of this issue are Felipe Fantuzzi, Holger Braunschweig, Ashwini K. Phukan and co‐workers at the University of Kent, Julius‐Maximilians‐Universität Würzburg and Tezpur University. The image depicts a borylene “fishing” for a molecule of nitrogen. Read the full text of the article at 10.1002/chem.20210123.
Polyelectrolyte Multilayers in Capillary Electrophoresis
Authors: Roca Sébastien , Dhellemmes Laura , Leclercq Laurent , Cottet Hervé 
Published: March 2022

AbstractCapillary electrophoresis (CE) has been proven to be a performant analytical method to analyze both small and macro molecules. Indeed, it is capable of separating compounds of the same nature according to differences in their charge to size ratios, particularly proteins, monoclonal antibodies and peptides. However, one of the major obstacles to reach high separation efficiency remains the adsorption of solutes on the capillary wall. Among the different coating approaches used to control and minimize solute adsorption, polyelectrolyte multilayers can be applied to CE as a versatile approach. These coatings are made up of alternating layers of polycations and polyanions, and may be used in acidic, neutral or basic conditions depending on the solutes to be analyzed. This Review provides an overview of Successive Multiple Ionic‐polymer Layer (SMIL) coatings used in CE, looking at how different parameters induce variations on the electro‐osmotic flow (EOF), separation efficiency and coating stability, as well as their promising applications in the biopharmaceutical field.
GPR65 promotes intestinal mucosal Th1 and Th17 cell differentiation and gut inflammation through downregulating NUAK2
Authors: Lin Ritian , Wu Wei , Chen Huimin , Gao Han , Wu Xiaohan , Li Gengfeng , He Qiong , Lu Huiying , Sun Mingming , Liu Zhanju 
Published: March 2022

AbstractG protein‐coupled receptor 65 (GPR65), a susceptibility gene for inflammatory bowel diseases (IBD), has been identified to promote Th17 cell pathogenicity and induce T cell apoptosis. However, the potential role of GPR65 in modulating CD4+ T cell immune responses in the pathogenesis of IBD stills not entirely understood. Here, we displayed that GPR65 expression was increased in inflamed intestinal mucosa of IBD patients and positively associated with disease activity. It was expressed in CD4+ T cells and robustly upregulated through the TNF‐α‐caspase 3/8 signalling pathway. Ectopic expression of GPR65 significantly promoted the differentiation of peripheral blood (PB) CD4+ T cells from IBD patients and HC to Th1 and Th17 cells in vitro. Importantly, conditional knockout of Gpr65 in CD4+ T cells ameliorated trinitrobenzene sulfonic acid (TNBS)‐induced acute murine colitis and a chronic colitis in Rag1–/– mice reconstituted with CD45RBhighCD4+ T cells in vivo, characterised by attenuated Th1 and Th17 cell immune response in colon mucosa and decreased infiltration of CD4+ T cells, neutrophils and macrophages. RNA‐seq analysis of Gpr65ΔCD4 and Gpr65flx/flxCD4+ T cells revealed that NUAK family kinase 2 (Nuak2) acts as a functional target of Gpr65 to restrict Th1 and Th17 cell immune response. Mechanistically, GPR65 deficiency promoted NUAK2 expression via the cAMP‐PKA‐C‐Raf‐ERK1/2‐LKB1‐mediated signalling pathway. Consistently, silencing of Nuak2 facilitated the differentiation of Gpr65ΔCD4 and Gpr65flx/flxCD4+ T cells into Th1 and Th17 cells. Therefore, our data point out that GPR65 promotes Th1 and Th17 cell immune response and intestinal mucosal inflammation by suppressing NUAK2 expression, and that targeting GPR65 and NUAK2 in CD4+ T cells may represent a novel therapeutic approach for IBD.
MD2 deficiency prevents high‐fat diet‐induced AMPK suppression and lipid accumulation through regulating TBK1 in non‐alcoholic fatty liver disease
Authors: Luo Wu , Ye Lin , Hu Xue‐ting , Wang Mei‐hong , Wang Min‐xiu , Jin Lei‐ming , Xiao Zhong‐xiang , Qian Jian‐chang , Wang Yi , Zuo Wei , Huang Li‐jiang , Liang Guang 
Published: March 2022

AbstractBackgroundNon‐alcoholic fatty liver disease (NAFLD) is the most predominant form of liver diseases worldwide. Recent evidence shows that myeloid differentiation factor 2 (MD2), a protein in innate immunity and inflammation, regulates liver injury in models of NAFLD. Here, we investigated a new mechanism by which MD2 participates in the pathogenesis of experimental NAFLD.MethodsWild‐type, Md2−/− and bone marrow reconstitution mice fed with high‐fat diet (HFD) were used to identify the role of hepatocyte MD2 in NAFLD. Transcriptomic RNA‐seq and pathway enrich analysis were performed to explore the potential mechanisms of MD2. In vitro, primary hepatocytes and macrophages were cultured for mechanistic studies.ResultsTranscriptome analysis and bone marrow reconstitution studies showed that hepatocyte MD2 may participate in regulating lipid metabolism in models with NAFLD. We then discovered that Md2 deficiency in mice prevents HFD‐mediated suppression of AMP‐activated protein kinase (AMPK). This preservation of AMPK in Md2‐deficient mice was associated with normalized sterol regulatory element binding protein 1 (SREBP1) transcriptional program and a lack of lipid accumulation in both hepatocytes and liver. We then showed that hepatocyte MD2 links HFD to AMPK/SREBP1 through TANK binding kinase 1 (TBK1). In addition, MD2‐increased inflammatory factor from macrophages induces hepatic TBK1 activation and AMPK suppression.ConclusionHepatocyte MD2 plays a pathogenic role in NAFLD through TBK1‐AMPK/SREBP1 and lipid metabolism pathway. These studies provide new insight into a non‐inflammatory function of MD2 and evidence for the important role of MD2 in NALFD.
Investigation of the interaction of dense noble gas plasmas with cold cathodes: II Arc spot ignition on Au, Pd and Pt cathodes
Authors: Frohnert Sonja , Mentel Jürgen 
Published: March 2022

AbstractInvestigations of the ignition of cathode spots by arcs operated in atmospheric pressure noble gas atmosphere on electrodes made of Al, Cu, Ti and graphite are extended to electrodes made of Au, Pd and Pt. Rods with a diameter of 2 mm are inserted in a UHV tight stainless steel vessel filled with Ar 5.6 or Kr 4.8. The negatively biased electrodes are brought into interaction with arc plasma by a magnetic blast field. Their end faces are mostly polished with diamond grinding powder, some Pd electrodes are additionally glowed, and other Pd electrodes are pasted with Pd powder. The arc spot ignition is observed by short time photography, streak camera records and temporally highly resolved optical spectroscopy for a lower and higher voltage applied between the arc plasma and the commutation electrode. Measurements of the commutation time tc elapsing between a signal generated by the arc plasma in front of the commutation electrode and the start of the commutation current show that at low voltages tc is in parts drastically increased by oxide layers. The measurements of tc for different electrode materials demonstrate that tc decreases with decreasing boiling temperature of the material. It confirms that not only ions of the filling gas but also of vaporized electrode material in front of the commutation electrode initiate and promote the arc spot ignition. SEM records show that different electrode treatments cause primarily different arc traces on the electrode surface.
Intelligence benefit of the 3‐methoxytyramine to tyramine ratio in equine urine
Authors: Elbourne Madysen , Cawley Adam , Stanley Shawn , Bowen Christopher , Fu Shanlin 
Published: March 2022

AbstractEquine urine analysis has evolved over time to detect thousands of urinary compounds for doping control in the horse racing industry. The longitudinal assessment of 3‐methoxytyramine to tyramine ratio (3‐MT/T) values in equine urine by GC–MS profiling was investigated to support the Racing NSW Equine Biological Passport (EBP) for detection of dopaminergic manipulation in racehorses. This involved comparison of routine urine samples to administration studies of Sinemet, a common Parkinson's disease medication containing levodopa. Using an endogenous reference compound (ERC) in a urinary ratio enabled greater confidence to provide intelligence of pharmaceutical manipulation as distinct from physiological variation. Population reference limits (PRLs) of 776 ng/ml for urinary 3‐MT and 5.3 for 3‐MT/T, together with the use of individual reference limits (IRLs), are proposed.
Characterization and Hydroisomerization Performance of Mg‐Promoted, Pt/ZSM‐23‐Based Catalysts
Authors: Bogomolova Tatiana S. , Lisitsyn Alexander S. , Ayupov Artem B. , Yu. Gerasimov Evgeny , Klimov Oleg V. , Noskov Alexander S. , Yu. Smirnova Marina 
Published: March 2022

AbstractThe effect of Mg on the acidic and metal functions in Pt/ZSM‐23 catalysts has been studied, using both pure zeolite (Z) and preshaped ZSM‐23/Al2O3composite (ZA) and varying the content and method of Mg loading. N2physisorption, CO chemisorption, H2/O2titration, XRD, TEM, TPR, and FTIR were employed to characterize the phase composition, textural and acidic properties, platinum location and dispersion. The shaping procedure used left the acidity of the parent zeolite virtually intact, while Pt dispersion on the composite support was greatly increased. Despite the increased CPt/CH+ratio, the Pt/ZA catalyst underperformed Pt/Z in the yield of branched isomers produced in n‐decane hydroconversion. Irrespective of the support, its impregnation with Mg allowed tuning the surface acidity and improving the isomerization selectivity above the level characteristic of unpromoted Pt/Z. However, the addition of Mg through ion‐exchange resulted in an opposite effect on the catalyst selectivity. Possible reasons of such a complex behavior are discussed.
An Ion‐selective Electrode Based on Ti3C2 Solid‐state Transduction for Rapid Detection of Lead Ion Concentration in Aqueous Solution
Authors: Liu Jingyan , Xu Zonglin , Yang Mei , Zhang Shilin , Tang Aidong 
Published: March 2022

AbstractConduction layer plays an important role in ion‐selective electrodes (ISEs) with solid‐state transduction. Herein, a lead ISE was prepared with Ti3C2 as the conductive layer, which has less water film and good anti‐interference ability to O2, CO2 and light. Concentration of lead ions can be quickly determined by detecting the electromotive force of the galvanic cell. In 10−3–10−7 M, the Nernst slope is found to be 28.3±1.02 mV/decade. And the detection limit is 4.4×10−8 M (n=3). It indicates that Ti3C2 is suitable for the conductive layer in solid ISEs.
Antibody response to the messenger RNA‐1273 vaccine (Moderna) in liver transplant recipients
Authors: Cuadrado Antonio , del Barrio María , Fortea José Ignacio , Amigo Lidia , San Segundo David , Rodriguez‐Cundin María Paz , Rebollo María Henar , Fernandez‐Santiago Roberto , Castillo Federico , Achalandabaso Maria , Echeverri Juan , Anderson Edward J. , Rodríguez‐Sanjuan Juan Carlos , López‐Hoyos Marcos , Crespo Javier , Fábrega Emilio 
Published: March 2022

Abstract
Different reports have shown the clinical and serologic response to the severe acute respiratory syndrome coronavirus 2 (SARS‐CoV‐2) messenger RNA (mRNA) vaccines in preventing coronavirus disease 2019 (COVID‐19) in the general population, but few studies have examined these responses in transplant recipients. We assessed the vaccine immunogenicity of two doses (100 μg) of the mRNA‐1273 vaccine (Moderna) administered with a 28‐day interval in liver transplant recipients (LTRs) at follow‐up at the Marques de Valdecilla University Hospital. LTRs without a history of COVID‐19 infection were tested for SARS‐CoV‐2 immunoglobulin G (IgG) antibodies directed against the spike protein (S) a median of 43 days after receiving the second Moderna vaccine dose. Clinical data, including immunosuppressive regimen and routine laboratory data, were obtained from the medical record of each patient up to 3 months before the date of the first vaccination. Factors associated with serologic response were evaluated through logistic regression. In total, 129 LTRs who had anti‐S results were included. Most patients were men (n = 99; 76.7%) with a median age of 63 years (interquartile range, 56–68). Alcohol (43.4%) and chronic hepatitis C (18.6%) were the most frequent causes of liver transplantation. A positive anti‐S IgG response was observed in 113 LTRs (87.6%; 95% confidence interval [CI], 80.8–92.2). A strong inverse relationship between mycophenolate mofetil use and serologic response was found (odds ratio, 0.07; 95% CI, 0.02–0.26; p = 0.001). Conclusion: Most LTRs develop an immunological response to the Moderna SARS‐CoV‐2 mRNA‐based vaccine. An immunosuppressive regimen that includes mycophenolate predicts a weak serologic response.