bluuebunny/crossref_metadata_2025_split huggingface dataset:
Persona of Transition Metal Ions in Solids: A Statistical Learning on Local Structures of Transition Metal Oxides
Authors: Jia Huaxian , Horton Matthew , Wang Yanan , Zhang Shengjie , Persson Kristin A. , Meng Sheng , Liu Miao 
Published: July 2022

AbstractThe local structure of a transition metal (TM) ion is a function of cation elements and valence states. More than that, in this work, by employing a trove of first‐principles data of TM oxides, the local structures of TM cations are statistically analyzed to extract detailed information about cation site preference, bond length, site structural distortion, and cation magnetization. It is found that cation radius alone poorly describes the local structure of a transition metal oxide, while the statistics of coordination number as well as the TMO bond length distribution, especially that of the 3d TMs, can provide comprehensive knowledge for understanding the behavior of TM elements. Based on these statistics, the interplay of site distortion due to the Jahn–Teller effect, cation site similarity, and a new set of ionic radii are all obtained to chart the “persona” of transition metal ions in solids.
Combined Tactics for Elevating the Thermoelectric Performance of CaMg2Sb2‐Based p‐type Materials
Authors: Shi Xin , Deng Liangzi , Liang Zhongxin , Song Shaowei , Xu Congcong , Wang Dezhi , Chu Ching‐Wu , Singh David J. , Ren Zhifeng 
Published: July 2022

Abstractp‐type CaMg2Sb2 has not been favorably considered a promising thermoelectric material in comparison to other Zintl phases. However, a series of meticulously designed tactics is successfully implemented here to analyze and improve the thermoelectric performance of a CaMg2Sb2‐based material. Band structure calculations show that the pristine CaMg2Sb2 has a wide indirect band gap of ≈1.11 eV, which results in its less optimal carrier concentration. To improve its consequently inferior thermoelectric performance, Na doping is first deployed to increase the carrier concentration to an optimal level. Subsequently, the ideal bandwidth and enhanced carrier mobility are simultaneously obtained through Zn alloying. Finally, partial Yb substitution for Ca effectively restrains the bipolar effect in this CaMg2Sb2‐based material and augments its power factor while suppressing its lattice thermal conductivity to a minimum. As a result, a 20‐fold‐higher peak figure of merit (zT) of ≈0.85 at 773 K and an average zT value of ≈0.50 from 298 to 773 K are achieved in Ca0.69Yb0.3Na0.01Mg1.1Zn0.9Sb2, the highest for both values among all [Ca,Mg,Eu,Yb]Mg2Sb2‐based materials reported to date. Furthermore, such a combination of rationally designed tactics as proposed here may assist in exploring the improvement of other thermoelectric materials that have long been overlooked.
A Nonaqueous Mg‐CO2 Battery with Low Overpotential
Authors: Liu Wenbo , Sui Xin , Cai Changkun , Huang He , Xu Rui , Geng Dongsheng , Chen Mingyang , Lu Jun 
Published: July 2022

AbstractMg‐CO2 batteries, which exploit the greenhouse gas CO2 as cathode active species, are an appealing next‐generation battery candidate due to their high efficiency energy storage and value‐added CO2 utilization. However, compared with other metal‐CO2 systems, few aprotic Mg‐CO2 batteries have been reported so far as a result of several crucial problems including the comparatively slow redox reaction kinetics, a large decomposition energy barrier of the reduction products, and poor reversibility in their multi‐electron three‐phase cathodic reactions in nonaqueous environments. Herein, a rechargeable Mg‐CO2 battery is developed by using a Mo2C‐CNTs catalytic cathode, a nonaqueous electrolyte, and a magnesium metal anode. The Mo2C‐CNTs catalytic cathode can greatly reduce the charge overpotential of the Mg‐CO2 battery through tuning the CO2 reduction pathways. The results of a variety of ex situ and in situ experiments as well as theoretical calculations show the Mo2C catalyst not only induces surface molecular adsorption for faster reaction kinetics but also improves the selectivity toward MgC2O4 in the CO2 reduction process for a higher Faraday efficiency. An exceptional low voltage hysteresis is achieved for the Mg‐CO2 battery. This work demonstrates a promising strategic option for rechargeable nonaqueous Mg‐CO2 batteries for simultaneously addressing energy and environmental issues.
The best moment to carry out the selective harvest of coffee fruits
Authors: Godinho João de Deus , Costa Souza Jarlyson Brunno , Silva Rouverson Pereira , Tavares Tiago de Oliveira , da Costa Watus Cleigson Alves , de Oliveira Bruno Rocca , Luns Hatum de Almeida Samira 
Published: July 2022

AbstractSelective mechanized coffee (Coffea arabica L.) harvesting is strategic for producers to add greater quality and value to their production. However, the success of this operation is linked to the strength needed to detach the fruit from the coffee tree. The objective of this work was to evaluate the detachment force of coffee fruits according to the period of the day (TT), as well as the relation between the stages of maturation and exposure to sunlight. The experiment was carried out in a coffee plantation Catuaí Vermelho IAC 144 (in the municipality of Presidente Olegário, Minas Gerais, Brazil) during the 2018–2019 and 2019–2020 harvests. A completely randomized design was used in a time‐sub‐subdivided plot scheme. The main plot (sun exposure), subplots (fruit maturation stages [TSs]), and sub‐subplot (days). The detachment force of the fruits was evaluated using a portable digital dynamometer, with 36 repetitions. Data variance analysis was performed and, when necessary, Tukey's test was applied, both at .05 probability. The force required to remove the fruits from the coffee tree was influenced by the TS, the TT, and the plants' face of sun exposure. It is concluded that the TT and the face of sun exposure influence the detachment strength of the coffee fruits and that considering the detachment strength of the green and ripe fruits, all periods evaluated favor the realization of selective mechanized harvesting of coffee.
Which separation scenarios are advantageous for membranes or distillations?
Authors: Chavez Velasco Jose Adrian , Tawarmalani Mohit , Agrawal Rakesh 
Published: July 2022

AbstractWe systematically analyze power requirements of membrane and distillation processes for binary mixtures where the desired product component is more permeable and also more volatile. We first derive a shortcut method to compare the efficiency of heat pump and steam‐driven distillations. Then, power requirements of heat pump distillation and membrane separation are discussed. Distillation generally requires lower power when either high component recoveries are needed (at all tested product purities), or high purity product streams with modest recoveries are needed. For high purity products at modest recoveries, membranes have a potential to provide energy benefits for highly enriched feeds, especially those composed of close boiling components. Additionally, when feed concentration is moderate to high and product recovery and purity are modest, membranes are likely to show efficiency gain. For the advantageous distillation scenarios studied, the power was generally lower than the membranes by a factor of two to seven.
Continuous synthesis of atomically dispersed Rh supported on MgAl2O4 using two‐stage microreactor
Authors: Xue Qiangqiang , Yan Binhang , Wang Yujun , Luo Guangsheng 
Published: July 2022

AbstractSingle‐atom catalysts with optimal atom utilization and outstanding activity have penetrated the frontier of heterogeneous catalysis. However, the large‐scale synthesis of this class of catalysts is still a bottleneck for their industrialization. Herein, we suggest a two‐stage micro‐dispersion approach to synthesize mesoporous MgAl2O4‐supported atomically dispersed Rh, which is more competitive than the batch method for boosting the uniform dispersion of Rh. By increasing the Rh loading, single‐atom catalysts (SACs, <0.05 wt%), single‐atom catalysts + nanoparticle catalysts (0.05–0.17 wt%), and nanoparticle catalyst (NPCs, 0.17–1.10 wt%) were obtained. For n‐octane steam reforming, the turnover frequency of the 0.01‐Rh‐MgAl2O4 was approximately 30 times that of the 1.10‐Rh‐MgAl2O4, while the Rh amount of the 0.01‐Rh‐MgAl2O4 was only 3% that of the 1.10‐Rh‐MgAl2O4 for the same fuel conversion. Under a high‐temperature (750°C) steam atmosphere for 15 h, the hydrogen formation rate only declined from 25.1 to 23.8 mol/mol‐C8H18.
Ludvig Dahl's psychiatric genetic studies in his 1859 monograph: “Contribution to the knowledge of insanity in Norway”
Authors: Kendler Kenneth S. , Czajkowski Nikolai , Reichborn‐Kjennerud Ted 
Published: July 2022

AbstractIn 1859, Ludvig Dahl, a Norwegian alienist, wrote a rarely referenced book entitled “Contribution to The Knowledge of Insanity.” In it, he describes a highly innovative psychiatric genetics research project with severable notable features. First, while the vast majority of 19th century psychiatric genetic studies were based on asylum hospital records, Dahl did field work to find cases of mental illness in certain defined areas within Norway, using census data, key‐informants, record reviews, and personal interviews especially of suspected affected individuals. Second, for the first time in the history of psychiatric genetics, and perhaps more broadly in medical genetics, Dahl studied and graphed extensive pedigrees covering up to seven generations demonstrating a high density of psychiatric illness. Third, he proposed and conducted the first controlled investigation of familial aggregation of insanity. A 126 member 5‐generation pedigree that he studied contained 8 individuals with confirmed insanity compared to 16 cases in the remaining 2,974 individuals in the Parish, a relative risk of nearly 12. Dahl also noted the co‐segregation within pedigrees of mental handicap, deaf‐mutism, and insanity. He evaluated familial‐environmental sources of familial aggregation and noted, among nonpsychotic family members in his pedigrees, personalities that might reflect a “disposition” to insanity.
Synthesis, Structure and Reactivity of a Cyapho(dicyano)methanide Salt
Authors: Hu Chenyang , Goicoechea Jose M. 
Published: July 2022

AbstractWe describe the synthesis of a cyapho(dicyano)methanide salt, [K(18‐crown‐6)][C(CN)2(CP)], from reaction of [Na(18‐crown‐6)][PH2] (18‐crown‐6=1,4,7,10,13,16‐hexaoxacyclooctadecane) with 1,1‐diethoxy‐2,2‐dicyanoethylene (EtO)2C=C(CN)2. The reaction proceeds through a Michael addition‐elimination pathway to afford [Na(18‐crown‐6)][HP{C(OEt)=C(CN)2}]. Addition of a strong, non‐nucleophilic base (KHMDS) to this intermediate results in the formation of [K(18‐crown‐6)][C(CN)2(CP)]. Subsequent reactivity studies reveal that the cyapho(dicyano)methanide ion is susceptible to protonation with strong acids to afford the parent acid HC(CN)2(CP). The reactivity of the cyaphide moiety in [C(CN)2(CP)]−was explored through coordination to metal centers and in cycloaddition reactions with azides.
Electrocatalytic Hydrogenation of 5‐Hydroxymethylfurfural Promoted by a Ru1Cu Single‐Atom Alloy Catalyst
Authors: Ji Kaiyue , Xu Ming , Xu Si‐Min , Wang Ye , Ge Ruixiang , Hu Xiaoyu , Sun Xiaoming , Duan Haohong 
Published: July 2022

AbstractElectrochemical reduction of biomass‐derived 5‐hydroxymethylfurfural (HMF) represents an elegant route toward sustainable value‐added chemicals production that circumvents the use of fossil fuel and hydrogen. However, the reaction efficiency is hampered by the high voltage and low activity of electrodes (Cu, Bi, Pb). Herein, we report a Ru1Cu single‐atom alloy (SAA) catalyst with isolated Ru atoms on Cu nanowires that exhibits an electrochemical reduction of HMF to 2,5‐dihydroxymethylfuran (DHMF) with promoted productivity (0.47 vs. 0.08 mmol cm−2 h−1) and faradic efficiency (FE) (85.6 vs. 71.3 %) at −0.3 V (vs. RHE) compared with Cu counterpart. More importantly, the FE (87.5 %) is largely retained at high HMF concentration (100 mM). Kinetic studies by using combined electrochemical techniques suggest disparate mechanisms over Ru1Cu and Cu, revealing that single‐atom Ru promotes the dissociation of water to produce H* species that effectively react with HMF via an electrocatalytic hydrogenation (ECH) mechanism.
Novel Poxin Stable cGAMP‐Derivatives Are Remarkable STING Agonists
Authors: Stazzoni Samuele , Böhmer Daniel F. R. , Hernichel Fabian , Özdemir Dilara , Pappa Aikaterini , Drexler David , Bauernfried Stefan , Witte Gregor , Wagner Mirko , Veth Simon , Hopfner Karl‐Peter , Hornung Veit , König Lars M. , Carell Thomas 
Published: July 2022

Abstract2′,3′‐cGAMP is a cyclic A‐ and G‐containing dinucleotide second messenger, which is formed upon cellular recognition of foreign cytosolic DNA as part of the innate immune response. The molecule binds to the adaptor protein STING, which induces an immune response characterized by the production of type I interferons and cytokines. The development of STING‐binding molecules with both agonistic as well as antagonistic properties is currently of tremendous interest to induce or enhance antitumor or antiviral immunity on the one hand, or to treat autoimmune diseases on the other hand. To escape the host innate immune recognition, some viruses encode poxin endonucleases that cleave 2′,3′‐cGAMP. Here we report that dideoxy‐2′,3′‐cGAMP (1) and analogs thereof, which lack the secondary ribose‐OH groups, form a group of poxin‐stable STING agonists. Despite their reduced affinity to STING, particularly the compound constructed from two A nucleosides, dideoxy‐2′,3′‐cAAMP (2), features an unusually high antitumor response in mice.
Remote C−H Glycosylation by Ruthenium(II) Catalysis: Modular Assembly ofmeta‐C‐Aryl Glycosides
Authors: Wu Jun , Kaplaneris Nikolaos , Pöhlmann Julia , Michiyuki Takuya , Yuan Binbin , Ackermann Lutz 
Published: July 2022

AbstractThe prevalence ofC‐aryl glycosides in biologically active natural products and approved drugs has long motivated the development of efficient strategies for their selective synthesis. Cross‐couplings have been frequently used, but largely relied on palladium catalyst with prefunctionalized substrates, while ruthenium‐catalyzedC‐aryl glycoside preparation has thus far proven elusive. Herein, we disclose a versatile ruthenium(II)‐catalyzedmeta‐C−H glycosylation to accessmeta‐C‐aryl glycosides from readily available glycosyl halide donors. The robustness of the ruthenium catalysis was reflected by mild reaction conditions, outstanding levels of anomeric selectivity and exclusivemeta‐site‐selectivity.
Synergistic effect of adding graphene nanoplates and carbon nanotubes in polycarbonate/acrylonitrile‐styrene‐butadiene copolymer blend
Authors: dos Anjos Erick Gabriel Ribeiro , Marini Juliano , Gomes Newton Adriano Santos , Rezende Mirabel Cerqueira , Passador Fabio Roberto 
Published: July 2022

AbstractHybrid nanocomposites of graphene nanoplates (GNP) and multi‐wall carbons nanotubes (MWCNT) might balance the best properties of these nanofillers and proportion synergistic effects to some specific properties as the electromagnetic shielding efficiency (EMI SE). These nanocomposites are being studied in many polymer matrixes, and a promising one should be the blend of polycarbonate (PC) and acrylonitrile‐styrene‐butadiene copolymer (ABS) that are applied mainly in the electronics industry. In this work, the hybrid nanocomposites of GNP/MWCNT in a PC/ABS/ABS‐g‐MAH polymer blend matrix were prepared by melt mixing, using extrusion and injection molding. The rheological, electromagnetic, thermal, and mechanical properties were analyzed to clarify the effect of using individually and both fillers. The morphologies of the hybrid nanocomposites revealed that the fillers were close to each other at the polymer matrix, interacting and forming some hybrid agglomerates. The effect of these hybrids agglomerates was confirmed as a deviation to solid‐like behavior (G′ > G″) in the rheological analyses, and the electrical percolation threshold was only achieved for the hybrid nanocomposites with higher content of nanofillers, 5 wt% of GNP and 1 wt% of MWCNT with electrical resistivity of 106 Ω cm. The same composition had a synergetic effect on the EMI SE properties (11 dB at 8.4 GHz), with a higher attenuation by absorption component, also in the dynamical mechanical, thermal behavior, increasing the Storage modulus and the statical mechanical properties increasing the shore D hardness, the elastic modulus, and ultimate tensile strength. The hybrid nanocomposites of GNP/MWCNT were promising materials for electronic housing with EMI SE properties.
Mannose‐Decorated Composite Peptide Hydrogel with Thixotropic and Syneresis Properties and its Application in Treatment of Leishmaniasis
Authors: Dowari Payel , Roy Shalini , Das Saurav , Chowdhuri Sumit , Kushwaha Ritvika , Das Basab K. , Ukil Anindita , Das Debapratim 
Published: July 2022

AbstractLeishmaniasis, caused by the intramacrophage protozoan parasite Leishmania donovani, is a life‐threatening yet neglected vector‐borne disease. Few medications for the treatment of this disease are available. However, targeted delivery of drugs to macrophages remains a significant concern. Macrophages are equipped with many receptors, and therefore putting suitable ligands in the macrophage targeting drug delivery vehicle gained a lot of attention. One such receptor is the mannose receptor, abundantly expressed by macrophages. To treat this deadly disease, in this study, a mannose containing composite hydrogel is prepared by combining a self‐aggregating short peptide (Nap‐FFGE‐NH2, Pep‐A) and a mannose containing non‐aggregating peptide (Nap‐FF‐mannosyl, Pep‐B). The self‐aggregation of the composite hydrogel is evaluated using various spectroscopic and microscopic techniques. Intermolecular hydrogen bonding and π‐π stacking lead to an antiparallel β‐sheet like arrangement of the peptides. Notably, the composite hydrogel showed shear‐thinning and syneresis properties. Moreover, the composite hydrogel was found to be stable in cell‐culture media, biodegradable and non‐toxic to the macrophages. Both control and infected macrophages showed effective cell growth and proliferation when subjected to the composite 2D and 3D hydrogel matrix. When treated with Amphotericin B loaded composite hydrogel, the drug was effectively delivered to kill the parasite in the infected macrophages. Almost 3.5 fold decrease in the parasite burden was recorded when infected cells were treated with drug‐loaded composite hydrogel. The injectability, biodegradability, non‐cytotoxicity, and efficient drug delivery properties of the mannose‐functionalized hydrogel make it a suitable candidate for the treatment of Leishmaniasis.
Schlankes und elegantes integrales Brückenbauwerk in Leipzig – die neue Messebrücke
Authors: Reichel Michael , Langkabel Rüdiger , Sander Jörg 
Published: July 2022

AbstractDie neue Messebrücke verbindet das Alte Messegelände und den dem Leipziger Völkerschlachtdenkmal vorgelagerten Wilhelm‐Külz‐Park über die Gleise der Deutschen Bahn AG. Das Bauwerk ist Teil der prägnanten städtebaulichen und denkmalgeschützten Sichtachse zwischen Neuem Rathaus und Völkerschlachtdenkmal, welche zum Großteil Alleencharakter aufweist. Bei dem Bauwerk handelt es sich um den Ersatzneubau für ein altes Straßenbrückenbauwerk als dreifeldriges vollintegrales Sprengwerk in Stahl‐ und Spannbetonbauweise mit hohem gestalterischem Anspruch. Der Querschnitt ist als sehr schlanker zweistegiger Plattenbalken mit einer weit auskragenden Fahrbahnplatte ausgebildet. Die schrägen Widerlagerwände wurden direkt gegen die bindemittelstabilisierte Böschung betoniert. Für die geneigten Widerlagerwände und Stützen kam selbstverdichtender Beton zum Einsatz. Wegen kurzer Sperrpausen und zur Vermeidung einer überhöhten, sehr aufwendigen Herstellung auf Lehrgerüst besteht das Mittelfeld über dem Bahnbereich aus Längs‐ und Querfertigteilen, die mit Ortbeton ergänzt wurden. Die Randfelder wurden dagegen klassisch auf Lehrgerüst hergestellt. Im Folgenden werden Entwurf, Konstruktion, Berechnung, Montage und Ausführung des vollintegralen Sprengwerks beschrieben.
Bayesian time‐varying autoregressive models of COVID‐19 epidemics
Authors: Giudici Paolo , Tarantino Barbara , Roy Arkaprava 
Published: July 2022

AbstractThe COVID‐19 pandemic has highlighted the importance of reliable statistical models which, based on the available data, can provide accurate forecasts and impact analysis of alternative policy measures. Here we propose Bayesian time‐dependent Poisson autoregressive models that include time‐varying coefficients to estimate the effect of policy covariates on disease counts. The model is applied to the observed series of new positive cases in Italy and in the United States. The results suggest that our proposed models are capable of capturing nonlinear growth of disease counts. We also find that policy measures and, in particular, closure policies and the distribution of vaccines, lead to a significant reduction in disease counts in both countries.
Impacts of industrialization, renewable energy and urbanization on the global ecological footprint: A quantile regression approach
Authors: Quito Byron , del Río‐Rama María de la Cruz , Álvarez‐García José , Durán‐Sánchez Amador 
Published: July 2022

AbstractDebates on how growth and urbanization affect the environment have been intense, but they lack the global perspective. Therefore, this research examined those relationships, and to a greater extent other forms of global environmental degradation, such as foreign direct investment (FDI). It also explored the relationships between industrialization and technologies. The results, using Westerlund cointegration and quantile regressions over the period 1995–2017, show cointegration and regional heterogeneities in the environmental transmissions of economic development, industrialization, renewable energy, urbanization and FDI. The results show that economic development generates more environmental degradation in all quantiles at a global level, whereas urbanization and renewable energy reduce environmental degradation in all quantiles, with the highest effect being in the upper quantiles. On the other hand, industrialization affects the lower quantiles negatively and significantly but affects the upper quantiles positively. Finally, the empirical analysis supports the paradise haven or pollution halo hypothesis (PHH) for the 40th, 50th, 60th and 80th quantiles. This suggests that FDI inflows have a detrimental effect on the host country for these quantiles. Therefore, among the objectives of the policies are to give priority to more sustainable economic growth processes, which contribute to reducing environmental degradation, and furthermore to reinforce strict environmental laws on investment inflows and to build sustainable urbanization and industrialization processes for countries.