bluuebunny/crossref_metadata_2025_split huggingface dataset:
Synthesis and Characterization of Quinone Compounds Derived from Doubly and Triply Linked Diporphyrins and Tuning of Their Absorption Properties**
Authors: Yamashita Ken‐ichi , Hirano Daisuke , Sugiura Ken‐ichi 
Published: September 2023

AbstractPorphyrins are attracting increasing attention in materials science and photochemistry owing to their unique properties and diverse applications. This study focuses on modifying and tuning the absorption properties of porphyrins, specifically those of quinoidal porphyrins, to extend their spectral range into the near‐infrared (NIR) region. We report the synthesis and structural and physical properties of quinone compounds derived from doubly and triply linked diporphyrins and their metal complexes. Doubly linked diporphyrinquinone exhibits broad panchromatic absorption properties in solution owing to its low symmetry. Metal complexation markedly extends its absorption range into the near‐infrared region. In contrast, the metal complexes of the triply linked diporphyrinquinones exhibit sharp and strong absorption bands in the visible to near‐infrared region owing to their higher symmetry. The longest absorption wavelength of the triply linked diporphyrinquinones was approximately 1500 nm, which was significantly more red‐shifted than that of the doubly linked ones.
Planar Hexacoordinate Beryllium: Covalent Bonding Between s–block Metals
Authors: Jin Bo , Guan Xiao‐Ling , Yan Miao , Wang Ying‐Jin , Wu Yan‐Bo 
Published: September 2023

AbstractAchieving a planar hypercoordinate arrangement of s‐block metals through covalent bonding with ligands is challenging due to the strong ionicity involved. Herein, we report the first case of a neutral binary global minimum containing a planar hexacoordinate beryllium atom. The central Be atom is coordinated by six active Be atoms, the latter in turn are enclosed by an equal number of more electronegative chlorine atoms in the periphery, forming a star‐like phBe cluster (Be©Be6Cl6). Importantly, the cluster exhibits dynamically stabilized stemming geometrically from the appropriate matching of metal‐ligand size and electronically from adherence to the octet rule as well as possessing a 6σ/2π double aromaticity. Remarkably, energy decomposition analysis‐natural orbitals for chemical valence (EDA‐NOCV) analysis reveals a significant covalent interaction between the ligand and the central metal beryllium atoms, a fact further supported by a large Wiberg bond index. This cluster is a promising synthetic as its excellent electronic, dynamic and thermodynamic stability.
Mechanism of CO2 Reduction to Methanol with H2 on an Iron(II)‐scorpionate Catalyst
Authors: Zhu Chengxu , D'Agostino Carmine , de Visser Sam P. 
Published: September 2023

AbstractCO2 utilization is an important process in the chemical industry with great environmental power. In this work we show how CO2 and H2 can be reacted to form methanol on an iron(II) center and highlight the bottlenecks for the reaction and what structural features of the catalyst are essential for efficient turnover. The calculations predict the reactions to proceed through three successive reaction cycles that start with heterolytic cleavage of H2 followed by sequential hydride and proton transfer processes. The H2 splitting process is an endergonic process and hence high pressures will be needed to overcome this step and trigger the hydrogenation reaction. Moreover, H2 cleavage into a hydride and proton requires a metal to bind hydride and a nearby source to bind the proton, such as an amide or pyrazolyl group, which the scorpionate ligand used here facilitates. As such the computations highlight the non‐innocence of the ligand scaffold through proton shuttle from H2 to substrate as an important step in the reaction mechanism.
Yellow‐Fluorescence Carbon Dots Employed for pH Sensing and Detection of Tigecycline†
Authors: Zhao Jingwen , Wang Junchen , Zeng Linggao , Zhou Sen , Yang Xiaoming 
Published: September 2023

Comprehensive SummaryLong‐wavelength fluorescence carbon dots (CDs) show great importance in multiple fields, especially for the biochemical sensing. Here, we proposed one type of CDs doped with nitrogen and sulfur through the hydrothermal method, which exhibited obvious yellow‐fluorescence in aqueous solution. Importantly, the fluorescence intensity of CDs decreased with pH decreasing in the acidic range, thus a linear relationship between pH and fluorescence intensity was established, exhibiting the potential of pH sensing. Additionally, introducing tigecycline into CDs resulted in their decreased fluorescence, thus, we further established a strategy of detecting tigecycline with the concentration range of 200 μM to 7 nM. Meanwhile, we elucidated the static quenching as the major mechanism for CDs responding tigecycline, which was induced by the formed new complex between CDs and tigecycline. Furthermore, the practicality of the method was verified by examining the recovery of tigecycline in the actual lake‐water samples.
Cationic Conjugated Oligomers for Efficient and Rapid Antibacterial Photodynamic Therapy via Both Type I and Type II Pathways
Authors: Wang Huan , Guo Shuwen , Yuan Qiong , Li Meiqi , Tang Yanli 
Published: September 2023

Comprehensive SummaryRecently, photodynamic therapy (PDT) has attracted wide attention due to its less susceptibility to drug resistance, broad‐spectrum biocidal activity and biosafety in normal tissues. However, the traditional photosensitizers (PSs) face the disadvantage of poor therapeutic efficacy due to the requirement of an aerobic environment to generate 1O2 through Type ІI pathway. Herein, we designed and synthesized a novel cationic conjugated oligomer oligo(phenylene vinylene) (OPV) and studied its antibacterial photodynamic activity against both Gram‐negative Escherichia coli (E. coli) and Gram‐positive bacteria methicillin‐resistant Staphylococcus aureus (MRSA). Importantly, the OPV can rapidly produce reactive oxygen species (ROS) through double pathways, Type I and II mechanism under white light irradiation, and efficiently kill E. coli and MRSA at a nanomolar level. The dual type photosensitizing capability makes OPV promising for enhanced PDT to treat pathogens and tumors in complex environments.
Palladium(II)‐Catalyzed Markovnikov Hydroalkynylation of Unactivated Terminal Alkenes†
Authors: Hou Chuanqi , Chen Pinhong , Liu Guosheng 
Published: September 2023

Comprehensive SummaryAlkynes are versatile synthons in organic synthesis, as well as important structural moieties in bioactive molecules. Recently, transition metal‐catalyzed hydroalkynylation of alkenes has been developed with reactive alkenes and alkenes bearing directing groups. However, the regioselective hydroalkynylation of simple alkenes is still challenging. Herein, we have developed a palladium‐catalyzed Markovnikov hydroalkynylation of unactivated terminal alkenes, which provides an efficient approach for the synthesis of branched alkynyl compounds under mild conditions. This reaction features excellent functional group tolerance, good reaction yields and excellent regioselectivity. Moreover, the asymmetric hydroalkynylation reaction has also been achieved with moderate enantioselectivity by introducing a sterically bulky chiral Pyox ligand.
Racial disparities in the screening mammography continuum within a heterogeneous health care system
Authors: Ganguly Anisha P. , Baker Kelsey K. , Redman Mary W. , McClintock Adelaide H. , Yung Rachel L. 
Published: September 2023

AbstractBackgroundDecreased mammography drives breast cancer disparities. Black women have lower rates of mammography completion than White women, and this contributes to disparities in outcomes. Points of disparity along the continuum for screening mammography remain underresearched.MethodsThe authors compared mammography referrals for Black and White women aged 40–74 years at a heterogeneous academic medical center. Completion of steps of the screening mammography continuum was compared between Black and White women within two age cohorts: 40–49 and 50–74 years. Multivariable logistic regression was used to evaluate the association between race and mammogram completion.ResultsAmong 26,476 women, 3090 (12%) were Black, and 23,386 (88%) were White. Among Black women aged 50–74 years who were due for mammography, 40% had referrals, 39% were scheduled, and 21% completed mammography; the corresponding values for White women were 42%, 41%, and 27%, respectively. Similar differences in referral outcomes were noted for women aged 40–49 years, although Black women had lower rates of provider‐initiated referrals (9% vs. 13%). Adjusted analyses for those aged 40–49 and 50–74 years demonstrated an association between Black race and lower rates of mammography completion (odds ratio [OR] for 40–49 years, 0.74; 95% CI, 0.57–0.95; p = .02; OR for 50–74 years, 0.85; 95% CI, 0.74–0.98; p = .02). In multivariable analyses, noncommercial insurance and higher comorbidity were associated with lower rates of mammography. Provider‐initiated referral was positively correlated to mammogram completion.ConclusionsBlack race was associated with 15%–26% lower mammography completion (adjusted). Both groups experienced the highest attrition after scheduling mammograms, although attrition was more precipitous for Black women. These findings have implications for future interventions, including increasing provider‐initiated referrals and decreasing barriers to attending scheduled mammograms.
Design and pilot implementation of the Achieving Cancer Equity through Identification, Testing, and Screening (ACE‐ITS) program in an urban underresourced population
Authors: Dash Chiranjeev , Mills Mary G. , Jones Thelma D. , Nwabukwu Ify A. , Beale Jacqueline Y. , Hamilton Rhonda N. , Hurtado‐de‐Mendoza Alejandra , O’Neill Suzanne C. 
Published: September 2023

AbstractIntroductionThe Achieving Cancer Equity through Identification, Testing, and Screening (ACE‐ITS) program is a community‐engaged framework to improve mammography maintenance and rates of genetic risk assessment, counseling, and testing using a multilevel approach that enhances patient navigation through mobile health and community education.MethodsThe ACE‐ITS program is based on the National Institute of Minority Health and Health Disparities research framework focused on the individual (genetic testing, screening navigation) and community (community‐based breast health education) levels and targeted to the biological‐ (genetic risk), behavioral‐ (mammography screening), sociocultural‐ (underserved Black and Hispanic women), and the health care system (patient navigation, automated text messages)–related domains. We further integrate the Practical Robust Implementation and Sustainability Model to describe our program implementation.ResultsIn collaboration with genetic counselors and community partners, we created educational modules on mammography maintenance and genetic counseling/testing that have been incorporated into the navigator‐led community education sessions. We also implemented a universal genetic risk assessment tool and automated text message reminders for repeat mammograms into our mammography navigation workflow. Through the ACE‐ITS program implementation, we have collaboratively conducted 22 educational sessions and navigated 585 women to mammography screening over the 2020–2021 calendar years. From January to December 2021, we have also conducted genetic risk assessment on 292 women, of whom 7 have received genetic counseling/testing.ConclusionsWe describe a multilevel, community‐engaged quality improvement program designed to reduce screening‐related disparities in Black and Hispanic women in our catchment area.
Organization and morphology of calcitonin gene‐related peptide‐immunoreactive axons in the whole mouse stomach
Authors: Ma Jichao , Nguyen Duyen , Madas Jazune , Bizanti Ariege , Mistareehi Anas , Kwiat Andrew M. , Chen Jin , Lin Mabelle , Christie Richard , Hunter Peter , Heal Maci , Baldwin Shane , Tappan Susan , Furness John B. , Powley Terry L. , Cheng Zixi (Jack) 
Published: September 2023

AbstractNociceptive afferent axons innervate the stomach and send signals to the brain and spinal cord. Peripheral nociceptive afferents can be detected with a variety of markers (e.g., substance P [SP] and calcitonin gene‐related peptide [CGRP]). We recently examined the topographical organization and morphology of SP‐immunoreactive (SP‐IR) axons in the whole mouse stomach muscular layer. However, the distribution and morphological structure of CGRP‐IR axons remain unclear. We used immunohistochemistry labeling and applied a combination of imaging techniques, including confocal and Zeiss Imager M2 microscopy, Neurolucida 360 tracing, and integration of axon tracing data into a 3D stomach scaffold to characterize CGRP‐IR axons and terminals in the whole mouse stomach muscular layers. We found that: (1) CGRP‐IR axons formed extensive terminal networks in both ventral and dorsal stomachs. (2) CGRP‐IR axons densely innervated the blood vessels. (3) CGRP‐IR axons ran in parallel with the longitudinal and circular muscles. Some axons ran at angles through the muscular layers. (4) They also formed varicose terminal contacts with individual myenteric ganglion neurons. (5) CGRP‐IR occurred in DiI‐labeled gastric‐projecting neurons in the dorsal root and vagal nodose ganglia, indicating CGRP‐IR axons were visceral afferent axons. (6) CGRP‐IR axons did not colocalize with tyrosine hydroxylase or vesicular acetylcholine transporter axons in the stomach, indicating CGRP‐IR axons were not visceral efferent axons. (7) CGRP‐IR axons were traced and integrated into a 3D stomach scaffold. For the first time, we provided a topographical distribution map of CGRP‐IR axon innervation of the whole stomach muscular layers at the cellular/axonal/varicosity scale.
Critical test of the assumption that the hypothalamic entopeduncular nucleus of rodents is homologous with the primate internal pallidum
Authors: Puelles Luis , Stühmer Thorsten , Rubenstein John L. R. , Diaz Carmen 
Published: September 2023

AbstractThe globus pallidus (GP) of primates is divided conventionally into distinct internal and external parts. The literature repeats since 1930 the opinion that the homolog of the primate internal pallidum in rodents is the hypothalamic entopeduncular nucleus (embedded within fiber tracts of the cerebral peduncle). To test this idea, we explored its historic fundaments, checked the development and genoarchitecture of mouse entopeduncular and pallidal neurons, and examined relevant comparative connectivity data. We found that the extratelencephalic mouse entopeduncular structure consists of four different components arrayed along a dorsoventral sequence in the alar hypothalamus. The ventral entopeduncular nucleus (EPV), with GABAergic neurons expressing Dlx5&6 and Nkx2‐1, lies within the hypothalamic peduncular subparaventricular area. Three other formations—the dorsal entopeduncular nucleus (EPD), the prereticular entopeduncular nucleus (EPPRt), and the preeminential entopeduncular nucleus (EPPEm)—lie within the overlying paraventricular area, under the subpallium. EPD contains glutamatergic neurons expressing Tbr1, Otp, and Pax6. The EPPRt has GABAergic cells expressing Isl1 and Meis2, whereas the EPPEm population expresses Foxg1 and may be glutamatergic. Genoarchitectonic observations on relevant areas of the mouse pallidal/diagonal subpallium suggest that the GP of rodents is constituted as in primates by two adjacent but molecularly and hodologically differentiable telencephalic portions (both expressing Foxg1). These and other reported data oppose the notion that the rodent extratelencephalic entopeduncular nucleus is homologous to the primate internal pallidum. We suggest instead that all mammals, including rodents, have dual subpallial GP components, whereas primates probably also have a comparable set of hypothalamic entopeduncular nuclei. Remarkably, there is close similarity in some gene expression properties of the telencephalic internal GP and the hypothalamic EPV. This apparently underlies their notable functional analogy, sharing GABAergic neurons and thalamopetal connectivity.
NMR Self‐Diffusion and Transverse Relaxation Time in Bitumen: The Effect of Aging
Authors: Porto Michele , Angelico Ruggero , Calandra Pietro , Loise Valeria , Abe Abraham A. , Rossi Cesare Oliviero , Caputo Paolino 
Published: September 2023

AbstractIn this investigation the dynamics of two types of bitumens with different penetration grade were tested by using dynamic shear rheometry (DSR) and Nuclear Magnetic Resonance (NMR) at unaged conditions, and upon both short‐ and long‐term artificial aging. The gel‐sol transition temperature
was found to increase with increasing the time of aging treatment. Arrhenius parameters of the viscosity were found, unexpectedly, to be correlated with those of simple liquids, suggesting that the two kinds of systems, although chemically and physically quite different, share the same basic process at the molecular level. The molecular dynamics has been then investigated by NMR Pulsed Field Gradient Stimulated‐Echo (PFGSE) and relaxometry (Carr‐Purcell‐Meiboom‐Gill, CPMG, spin‐echo pulse sequence) to capture the effect of aging upon dynamics variables such as self‐diffusion coefficients D and transverse relaxation times T2. The translational diffusion at T>
of the light molecular components of both types of bitumens was characterized by broad distributions of D which were found independent of the experimental time scale up to 0.2 s. Similarly, T2 data could be described as a continuous unimodal distributions of relaxation times determined both at T<
and T>
.
Phosphine‐Enhanced Semi‐Hydrogenation of Phenylacetylene by Cobalt Phosphide Nano‐Urchins
Authors: Ropp Anthony , André Rémi F. , Carenco Sophie 
Published: September 2023

AbstractTransition metal phosphides are promising, selective, and air‐stable nanocatalysts for hydrogenation reactions. However, they often require fairly high temperatures and H2 pressures to provide quantitative conversions. This work reports the positive effect of phosphine additives on the activity of cobalt phosphide nano‐urchins for the semi‐hydrogenation of phenylacetylene. While the nanocatalyst's activity was low under mild conditions (7 bar of H2, 100 °C), the addition of a catalytic amount of phosphine remarkably increased the conversion, e. g., from 13 % to 98 % in the case of PnBu3. The heterogeneous nature of the catalyst was confirmed by negative supernatant activity tests. The catalyst integrity was carefully verified by post‐mortem analyses (TEM, XPS, and liquid 31P NMR). A stereo‐electronic map was proposed to rationalize the activity enhancement provided over a selection of nine phosphines: the strongest effect was observed for low to moderately hindered phosphines, associated with strong electron donor abilities. A threshold in phosphine stoichiometry was revealed for the enhancement of activity to occur, which was related to the ratio of phosphine to surface cobalt atoms.
Isolated high step‐down DC–DC converter with current‐doubler rectifier for ultracapacitor charger applications
Authors: Tseng Kuo‐Ching , Huang Guan‐Yu , Hsiung Hsin‐Yuan 
Published: September 2023

SummaryAn isolated high‐efficiency, high step‐down converter for ultracapacitor charger is presented. The proposed converter utilized the structure of switched inductors and combined the current‐doubler synchronous rectifier, which can reduce the secondary circulating currents. In addition, the energy of the leakage inductance can be recycled to reduce the voltage stresses of the switches. Therefore, the proposed converter can supply the requirement of charging high current, and keep converting high efficiency at the same time. The maximum efficiency of the proposed converter reaches 96.53% at 350 W, and the full load 1 kW is 94.31%, in the case of input voltage 380 V and output voltage 14.6 V. Finally, a 250 F ultracapacitor is charged by the proposed converter from 0 to 14.6 V with constant current (CC) and constant voltage (CV) modes in 1 min. The proposed converters can prove their feasibility by experimental results.
Online state‐of‐charge estimation by modified Coulomb counting method based on the estimated parameters of lithium‐ion battery
Authors: Das Sourabh , Samanta Susovon , Gupta Supratim 
Published: September 2023

SummaryThe state‐of‐charge (SOC) of the battery is the most critical parameter for an electric vehicle (EV) dashboard. Generally, the Coulomb counting (CC) method is used for SOC estimation, but the conventional CC method has some errors due to initial SOC determination. This work uses battery modeling and parameter estimation of a lithium‐iron‐phosphate (LFP) battery to determine the initial SOC. The equivalent circuit models (ECMs) have been used for battery parameters estimation by the least‐squares estimation (LSE) algorithm. This algorithm uses only experimental terminal voltage and current data from Arbin battery testing system. The ECM parameters vary with battery SOC, and the differential capacity plot has explained the variation. SOC can be estimated using estimated parameters and the relationship between SOC and open‐circuit voltage (OCV). Additionally, a modified CC method is proposed to solve the problem of estimating initial SOC by determining an OCV‐SOC relation using experimental data. The modeling of the battery is validated by comparing ECMs with physical battery terminal voltage profiles.
Random field calibration with data on irregular grid for regional analyses: A case study on the bare carrying capacity of bats in Africa
Authors: Mursel Sena , Conus Daniel , Huang Wei‐Min , Buceta Javier , Bocchini Paolo 
Published: September 2023

AbstractMany applications in science and engineering involve data defined at specific geospatial locations, which are often modeled as random fields. The modeling of a proper correlation function is essential for the probabilistic calibration of the random fields, but traditional methods were developed with the assumption to have observations with evenly spaced data. Available methods dealing with irregularly spaced data generally require either interpolation or computationally expensive solutions. Instead, we propose a simple approach based on least square regression to estimate the autocorrelation function. We first tested our methodology on an artificially produced dataset to assess the performance of our method. The accuracy of the method and its robustness to the level of noise in the data indicate that it is suitable for use in realistic problems. In addition, the methodology was used on a major application, the modeling of animal species connected with zoonotic diseases. Understanding the population dynamics of reservoirs of zoonotic diseases, such as bats, is a crucial first step to predict and prevent potential spillover of deadly viruses like Ebola. Due to the limited data on bats across Africa, their density and migrations can only be studied with probabilistic numerical models based on samples of the ecological bare carrying capacity (). For this purpose, the bare carrying capacity was modeled as a random field and its statistics calibrated with the available data. The bare carrying capacity of bats was found to be denser in central Africa. This is because climatic and environmental conditions are more suitable for the survival of bats. The proposed methodology for random field calibration was shown to be a promising approach, which can cope with large gaps in data and with complex applications involving large geographical areas and high resolution.