bluuebunny/crossref_metadata_2025_split huggingface dataset:
Rolf Huisgen's Classic Studies of Cyclic Triene Diels–Alder Reactions Elaborated by Modern Computational Analysis
Authors: Chen Pan‐Pan , Seeman Jeffrey I. , Houk Kendall N. 
Published: May 2020

AbstractRolf Huisgen explored the Diels–Alder reactions of 1,3,5‐cycloheptatriene (CHT) and cyclooctatetraene (COT) with the dienophiles maleic anhydride and 4‐phenyl‐1,2,4‐triazoline‐3,5‐dione (PTAD) to determine the kinetics and mechanisms of various electrocyclizations and Diels–Alder reactions. These reactions have been examined with density functional theory. Modern computational chemistry has provided information not previously available by experiment. Transition states for all the reactions have been identified, and their Gibbs energies are used to explain the experimental reactivities. Zwitterionic intermediates were not found in the [4+2] cycloadditions of both CHT or COT with PTAD and are thus not involved in these reactions. [2+2+2] cycloadditions, as an alternative path to the Diels–Alder products, are highly disfavored. Rapid double nitrogen inversion was found for the cycloaddition products with PTAD.
Switching between Local and Global Aromaticity in a Conjugated Macrocycle for High‐Performance Organic Sodium‐Ion Battery Anodes
Authors: Eder Simon , Yoo Dong‐Joo , Nogala Wojciech , Pletzer Matthias , Santana Bonilla Alejandro , White Andrew J. P. , Jelfs Kim E. , Heeney Martin , Choi Jang Wook , Glöcklhofer Florian 
Published: May 2020

AbstractAromatic organic compounds can be used as electrode materials in rechargeable batteries and are expected to advance the development of both anode and cathode materials for sodium‐ion batteries (SIBs). However, most aromatic organic compounds assessed as anode materials in SIBs to date exhibit significant degradation issues under fast‐charge/discharge conditions and unsatisfying long‐term cycling performance. Now, a molecular design concept is presented for improving the stability of organic compounds for battery electrodes. The molecular design of the investigated compound, [2.2.2.2]paracyclophane‐1,9,17,25‐tetraene (PCT), can stabilize the neutral state by local aromaticity and the doubly reduced state by global aromaticity, resulting in an anode material with extraordinarily stable cycling performance and outstanding performance under fast‐charge/discharge conditions, demonstrating an exciting new path for the development of electrode materials for SIBs and other types of batteries.
A Rare Low‐Spin CoIV Bis(β‐silyldiamide) with High Thermal Stability: Steric Enforcement of a Doublet Configuration
Authors: Zanders David , Bačić Goran , Leckie Dominique , Odegbesan Oluwadamilola , Rawson Jeremy , Masuda Jason D. , Devi Anjana , Barry Seán T. 
Published: May 2020

AbstractAttempted preparation of a chelated CoII β‐silylamide resulted in the unprecedented disproportionation to Co0 and a spirocyclic cobalt(IV) bis(β‐silyldiamide): [Co[(NtBu)2SiMe2]2] (1). Compound 1 exhibited a room‐temperature magnetic moment of 1.8 B.M. and a solid‐state axial EPR spectrum diagnostic of a rare S=
configuration for tetrahedral CoIV. Ab initio semicanonical coupled‐cluster calculations (DLPNO‐CCSD(T)) revealed the doublet state was clearly preferred (−27 kcal mol−1) over higher spin configurations only for the bulky tert‐butyl‐substituted analogue. Unlike other CoIV complexes, 1 had remarkable thermal stability, and was demonstrated to form a stable self‐limiting monolayer in preliminary atomic layer deposition (ALD) surface saturation experiments. The ease of synthesis and high stability make 1 an attractive starting point to investigate otherwise inaccessible CoIV intermediates and for synthesizing new materials.
Tumor‐Exocytosed Exosome/Aggregation‐Induced Emission Luminogen Hybrid Nanovesicles Facilitate Efficient Tumor Penetration and Photodynamic Therapy
Authors: Zhu Daoming , Duo Yanhong , Suo Meng , Zhao Yonghua , Xia Ligang , Zheng Zheng , Li Yang , Tang Ben Zhong 
Published: May 2020

AbstractThe development of novel photosensitizing agents with aggregation‐induced emission (AIE) properties has fueled significant advances in the field of photodynamic therapy (PDT). An electroporation method was used to prepare tumor‐exocytosed exosome/AIE luminogen (AIEgen) hybrid nanovesicles (DES) that could facilitate efficient tumor penetration. Dexamethasone was then used to normalize vascular function within the tumor microenvironment (TME) to reduce local hypoxia, thereby significantly enhancing the PDT efficacy of DES nanovesicles, and allowing them to effectively inhibit tumor growth. The hybridization of AIEgen and biological tumor‐exocytosed exosomes was achieved for the first time, and combined with PDT approaches by normalizing the intratumoral vasculature as a means of reducing local tissue hypoxia. This work highlights a new approach to the design of AIEgen‐based PDT systems and underscores the potential clinical value of AIEgens.
Coal fly ash‐derived mesoporous SBA‐15 as support material for production of liquid hydrocarbon through Fischer–Tropsch route
Authors: Gupta Pavan K. , Mahato Abhishek , Oraon Pikkoo , Gupta Goutam Kishore , Maity Sudip 
Published: May 2020

AbstractThe supernatant solution of silicate species extracted from coal fly ash (CFA) by NaOH fusion is used under acidic conditions with surfactant pluronic P‐123 to prepare the mesoporous silica (SBA‐15). Structural properties of prepared SBA‐15 are found close to those prepared by pure chemicals. Furthermore, the synthesized mesoporous silica (SBA‐15) from CFA is used as support in Fischer–Tropsch synthesis (FTS). The obtained mesoporous material has a surface area of 643 m2/g and a pore size of 8.24 nm. Co–Fe bimetallic catalyst containing 15 wt% of cobalt and 5 wt% of iron is prepared by incipient wetness impregnation of cobalt nitrate and iron nitrate salts over CFA‐derived SBA‐15. These mesoporous support and catalyst are characterized by X‐ray diffraction (XRD), N2 adsorption–desorption, H2‐temperature‐programmed reduction (TPR), NH3‐temperature‐programmed desorption (TPD), field emission scanning electron microscopy (FESEM), and transmission electron microscopy (TEM). FTS experiment is showing 65.53% of C5+ selectivity. The results indicate that the nanosubstrate material derived from CFA may be used as support for FTS activity with further improvements.
Novel self‐initiating UV‐curable acrylate monomers
Authors: Zhao Yuquan , Tao Xingyu , Li Xinyi , Zhang Tao 
Published: May 2020

AbstractBased on the addition reaction of hydroxyl groups and the isocyanate groups in the bi‐functional monomer acroyloxyethyl isocyanate (AOI), two novel self‐initiating ultraviolet (UV)‐curable acrylate monomers were synthesized from benzoin and 2‐hydroxy‐4′‐(2‐hydroxyethoxy)‐2‐methylpropiophenone (commercial‐available Irgacure® 2959), and the products were denoted as Benzoin‐AOI and 2959‐AOI, respectively. The chemical structures of the products were confirmed by nuclear magnetic resonance (NMR) and Fourier transform infrared spectroscopy (FTIR). The UV–visible absorption spectrum showed that the self‐initiating acrylates exhibited similar maximum absorption wavelengths to both benzoin (250 nm) and Irgacure® 2959 (270 nm). When the products were continually exposed to a mercury lamp, the maximum absorption peak gradually blue shifted, showing that the products decomposed under the UV radiation. The photo differential scanning calorimetry (Photo‐DSC) analysis showed that the self‐initiating monomers could initiate the polymerization of 1,6‐hexanediol diacrylate (HDDA) as quickly as the original photo‐initiator, and the efficiency of Benzoin‐AOI was slightly lower than that of benzoin, while for 2959‐AOI, the efficiency remained stable after being linked to the AOI moiety. The cytotoxicity assay against fibroblasts cell line L929 showed that 2959‐AOI exhibited lower cytotoxicity at low dosages but higher cytotoxicity at high dosages compared to Irgacure® 2959 after the introduction of the AOI structure.
Operational Asset Management Roundtable
Authors:   AWWA Asset Management Committee
Published: May 2020

Key TakeawaysAt ACE19, AWWA's Asset Management Subcommittee led a session on operational asset management titled the “Gamification of Asset Management.”Participants discussed the different stages of maturity utilities face in developing their programs and how using sports terminology can help utilities form a better game plan and team‐centered approach.A challenging aspect of asset management is ensuring there is on‐the‐ground acceptance, interdepartmental coordination, and good data that can measure results.
Is It Real or Just Apparent? A Case Study in Determining Water Loss
Authors: Tromble Evan , Mach Mary Elizabeth , Bendinelli Jana 
Published: May 2020

Key TakeawaysA southwestern US town undertook a multiphase study to resolve persistent water loss in its distribution system despite pipe renewal and replacement efforts.Hydraulic modeling helps utilities analyze water loss in distribution systems in real time to determine causes of and find solutions for nonrevenue water.Automated meter reading and meter replacement can be planned in stages within a utility's budget to realize long‐term benefits of reducing water loss.
Prognostic significance of tumor size for primary invasive cutaneous melanoma: A population‐based study, 2004‐2016
Authors: Ma Qiuying , Suo Huinan , Zhu Li , Qian Yue , Sun Xiaoyan , Xie Jun , Li Qianru , Fu Yangxue , Li Jun , Tao Juan 
Published: May 2020

AbstractBackgroundThis study aimed to assess the independent prognostic value of tumor size compared with other clinical and pathologic features of primary invasive cutaneous melanoma (CM).MethodsThis study included 28,593 patients with primary invasive CM in Surveillance, Epidemiology, and End Results Program database diagnosed from 2004 through 2016. Tumor size was divided into five subgroups (≤6, 7‐12, 13‐30, 31‐42, and >42 mm). The primary endpoint was melanoma‐specific survival (MSS).ResultsThe relationship between tumor size and survival was piecewise. After adjusting for age, sex, primary site, histopathologic cell type, Breslow thickness, ulceration, mitotic rate, regional metastasis, and distant metastasis, the hazard ratio (HR) of MSS increased with increasing tumor size until a peak at 31‐42 mm (HRs, 1.33, 1.59, 2.41, respectively; all P < .0001), and then decreased when tumor size was larger than 42 mm using tumor size ≤ 6 mm as the reference (HR, 2.11; 95% confidence interval [CI], 1.84 −2.42; P < .0001). This pattern mostly remained after stratification by T subcategories from T1 to T4 in localized primary CM except that tumor size >42 mm subgroup had the shortest MSS in T4. In addition, tumor size with a cutoff value of 12 mm showed stronger prognostic value for MSS (HR, 2.32; 95% CI, 1.80‐2.98; P < .0001) than Breslow thickness and mitotic rate in primary CM with T1N0M0.ConclusionsTumor size was an important independent prognostic factor for MSS in patients with primary invasive CM. Tumor size larger than 30 mm would provide additional and important prognostic information in each T subcategory of localized CM. Furthermore, tumor size with a cutoff value of 12 mm has great potential in improving the accuracy of melanoma T1 substaging.
Duration of therapy for locally advanced pancreatic cancer: Does it matter?
Authors: Tuli Richard , David John , Lobaugh Stephanie , Zhang Zhigang , O'Reilly Eileen M. 
Published: May 2020

AbstractIntroductionEvidence‐based recommendations on duration of multiagent systemic therapy for LAPC are lacking. Herein, we assess the impact of duration of combination systemic therapy on survival of patients with LAPC.MethodsThe National Cancer Database was interrogated to identify patients with untreated LAPC diagnosed from 2004 to 2014. Patients treated with ≥ 1 month of multiagent chemotherapy (MAC) and ≥ 6 months of follow‐up were included. Kaplan‐Meier survival curves were generated to examine OS of each MAC duration group. Univariable and multivariable Cox proportional hazards regression was used to examine the association between OS with demographic and clinical variables. Statistical computations were performed using SAS Software Version 9.4.ResultsOf the 3410 patients, 1114 met inclusion criteria. Median age was 64 years. Median treatment duration was 3.2 months (range 1‐19.8). Median follow‐up was 23.5 months (range 3‐120). Median OS of all patients was 9.4 months (95% CI: 8.7‐10.1). Median OS of patients receiving ≥ 1‐4 months, >4‐6 months and > 6 months of MAC was 8.4 months (95% CI: 7.7‐9), 10.2 months (95% CI: 9‐11.8), and 12.8 months (95% CI 11.6‐16). Twelve‐month survival was 37% for patients receiving ≥ 1‐4 months, 43% for > 4‐6 months, and 56% for > 6 months. Female sex (P = .02), higher median household income (P = .03), and longer duration of MAC (P < .001) were independently associated with improved OS following multivariable analysis.ConclusionThis analysis in LAPC patients suggests that combination systemic therapy regimens of 6 months or more may optimize survival outcomes. Further investigation on the duration of systemic therapy question in LAPC is needed.
Histone Deacetylase 2 (HDAC2) Inhibitors Containing Boron
Authors: Kavianpour Poya , Gemmell Madeleine C. M. , Kahlert Jan U. , Rendina Louis M. 
Published: May 2020

AbstractHistone deacetylase enzymes (HDACs) are responsible for the global silencing of tumour‐suppressor genes. Treatment with a histone deacetylase inhibitor (HDACi) can reverse this process and restore normal cell function. Herein, we report a small series of boron‐based (boronic acid, boronate ester and closo‐1,2‐carborane) HDAC2 inhibitors with IC50 values in the nanomolar range. The boronate ester 4 b was the most potent compound assessed in this study (IC50=40.6±1.5 nM), followed closely by the 1,2‐closo‐carborane (IC50=42.9±1.5 nM). Compound 4 b exceeds the potency of the related gold‐standard HDAC pan‐inhibitor vorinostat (1) toward this particular HDAC isoform.
Anthrax Protective Antigen Retargeted with Single‐Chain Variable Fragments Delivers Enzymes to Pancreatic Cancer Cells
Authors: Loftis Alexander R. , Santos Michael S. , Truex Nicholas L. , Biancucci Marco , Satchell Karla J. F. , Pentelute Bradley L. 
Published: May 2020

AbstractThe nontoxic, anthrax protective antigen/lethal factor N‐terminal domain (PA/LFN) complex is an effective platform for translocating proteins into the cytosol of cells. Mutant PA (mPA) was recently fused to epidermal growth factor (EGF) to retarget delivery of LFN to cells bearing EGF receptors (EGFR), but the requirement for a known cognate ligand limits the applicability of this approach. Here, we render practical protective antigen retargeting to a variety of receptors with mPA single‐chain variable fragment (scFv) fusion constructs. Our design enables the targeting of two pancreatic cancer‐relevant receptors, EGFR and carcinoembryonic antigen. We demonstrate that fusion to scFvs does not disturb the basic functions of mPA. Moreover, mPA−scFv fusions enable cell‐specific delivery of diphtheria toxin catalytic domain and Ras/Rap1‐specific endopeptidase to pancreatic cancer cells. Importantly, mPA−scFv fusion‐based treatments display potent cell‐specific toxicity in vitro, opening fundamentally new routes toward engineered immunotoxins and providing a potential solution to the challenge of targeted protein delivery to the cytosol of cancer cells.
Trends and Innovations in Biosensors for COVID‐19 Mass Testing
Authors: Santiago Ibon 
Published: May 2020

AbstractFast and widespread diagnosis is crucial to fighting against the outbreak of COVID‐19. This work surveys the landscape of available and emerging biosensor technologies for COVID‐19 testing. Molecular diagnostic assays based on quantitative reverse transcription polymerase chain reaction are used in most clinical laboratories. However, the COVID‐19 pandemic has overwhelmed testing capacity and motivated the development of fast point‐of‐care tests and the adoption of isothermal DNA amplification. Antigenic and serological rapid tests based on lateral‐flow immunoassays suffer from low sensitivity. Advanced digital systems enhance performance at the expense of speed and the need for large equipment. Emerging technologies, including CRISPR gene‐editing tools, benefit from high sensitivity and specificity of molecular diagnostics and the easy use of lateral‐flow assays. DNA sequencing and sample pooling strategies are highlighted to bring out the full capacity of the available biosensor technologies and accelerate mass testing.
Inhibition of miR‐103a‐3p suppresses lipopolysaccharide‐induced sepsis and liver injury by regulating FBXW7 expression
Authors: Zhou Yu‐Ping , Xia Qin 
Published: May 2020

AbstractInflammation, apoptosis, and oxidative stress are involved in septic liver dysfunction. Herein, the role of miR‐103a‐3p/FBXW7 axis in lipopolysaccharides (LPS)‐induced septic liver injury was investigated in mice. Hematoxylin‐eosin staining was used to evaluate LPS‐induced liver injury. Quantitative real‐time polymerase chain reaction was performed to determine the expression of microRNA (miR) and messenger RNA, and western blot analysis was conducted to examine the protein levels. Dual‐luciferase reporter assay was used to confirm the binding between miR‐103a‐3p and FBXW7. Both annexin V‐fluoresceine isothiocyanate/propidium iodide staining and caspase‐3 activity were employed to determine cell apoptosis. First, miR‐103a‐3p was upregulated in the septic serum of mice and patients with sepsis, and miR‐103a‐3p was elevated in the septic liver of LPS‐induced mice. Then, interfering miR‐103a‐3p significantly decreased apoptosis by suppressing Bax expression and upregulating Bcl‐2 levels in LPS‐induced AML12 and LO2 cells, and septic liver of mice. Furthermore, inhibition of miR‐103a‐3p repressed LPS‐induced inflammation by downregulating the expression of tumor necrosis factor, interleukin 1β, and interleukin 6 in vitro and in vivo. Meanwhile, interfering miR‐103a‐3p obviously attenuated LPS‐induced overactivation of oxidation via promoting expression of antioxidative enzymes, including catalase, superoxide dismutase, and glutathione in vitro and in vivo. Moreover, FBXW7 was a target of miR‐103a‐3p, and overexpression of FBXW7 significantly ameliorated LPS‐induced septic liver injury in mice. Finally, knockdown of FBXW7 markedly reversed anti‐miR‐103a‐3p‐mediated suppression of septic liver injury in mice. In conclusion, interfering miR‐103a‐3p or overexpression of FBXW7 improved LPS‐induced septic liver injury by suppressing apoptosis, inflammation, and oxidative reaction.
Impact of kernel thickness on parboiled rice properties
Authors: Jannasch Annegret , Carvalho Lucas , Patindol James , Wang Ya‐Jane , Mauromoustakos Andy 
Published: May 2020

AbstractBackground and objectiveApproximately 15% of the rice produced in the world is parboiled. Parboiling, a hydrothermal process involving soaking, steaming, and drying, is conventionally utilized to improve milling quality, nutritional value, and shelf life of rice. Because rice is composed of kernels of varying thickness, rice kernel thickness may impact parboiled rice properties. This study investigated the milling and color properties of parboiled rice prepared from two rice cultivars with different kernel thickness distributions and chemical compositions by subjecting them to different soaking temperatures and durations.FindingsRoyJ was composed of a greater proportion of thinner kernels, whereas XL756 was composed of a greater proportion of thicker kernels. The head rice yield (HRY) of the resultant parboiled rice was strongly affected by rice cultivar and thickness fraction, but was not impacted by their chemical compositions. RoyJ had a greater HRY than XL756 for the same thickness fraction under the same soaking conditions. Lightness (L*) and yellowness (b*) appeared to be greatly affected by cultivar with RoyJ displaying greater L* and b* values than XL756 for most conditions.ConclusionKernel thickness and soaking duration were important factors affecting the HRY of parboiled rice for both rice cultivars. Rice cultivars composed of a greater percentage of thinner kernels would be more susceptible to severe parboiling conditions and thus produce more variation in the HRY of parboiled rice.Significance and noveltyThe distribution of kernel thickness is different for different rice cultivars and should be taken into consideration when choosing parboiling conditions to maximize the HRY of parboiled rice.
Zn‐Based Oxides Anchored to Nitrogen‐Doped Carbon Nanotubes as Efficient Bifunctional Catalysts for Zn‐Air Batteries
Authors: Aasen Drew A. , Shen Yi , Ivey Douglas G. 
Published: May 2020

AbstractZn−Co oxide (ZnCoOx), Zn−Mn oxide (ZnMnOx), Zn−Mn−Co oxide (ZMCO), and Zn−Co−Fe oxide (ZCFO) nanoparticles were successfully synthesized on nitrogen‐doped carbon nanotubes in a one‐pot process. Porous carbon paper was simultaneously impregnated with the catalysts during synthesis and used as air electrodes for Zn‐air batteries. ZnMnOx/N‐CNT catalysts had the best ORR performance in half‐cell LSV experiments with a more positive onset potential than that of Pt−Ru/C (−0.067 V and −0.078 V vs Hg/HgO, respectively). ZCFO/N‐CNT catalysts had the best activity towards OER among the Zn‐based oxide catalysts in half‐cell linear sweep voltammetry (LSV) testing with an onset potential of 0.62 V vs Hg/HgO. Round‐trip efficiencies from battery rate tests at a current density of 20 mA cm−2 were 55.3 %, 57.5 %, 58.7 %, and 58.3 % for ZnCoOx/N‐CNT, ZnMnOx/N‐CNT, ZMCO/N‐CNT, and ZCFO/N‐CNT, respectively. Bifunctional cycling of the catalysts was done in a homemade Zn‐air battery at a current density of 10 mA cm−2 for 200 cycles. The final round trip efficiencies for ZnCoOx/N‐CNT, ZnMnOx/N‐CNT, ZMCO/N‐CNT, and ZCFO/N‐CNT were 55.8 %, 56.6 %, 54.2 %, and 55.0 %, respectively. All catalysts except ZCFO/N‐CNT compared favorably with Pt−Ru/C in terms of round‐trip efficiency after cycling (55.3 %). Incorporation of Zn into the metal oxide particles showed improved catalytic activity for ZnCoOx/N‐CNT and ZnMnOx/N‐CNT compared with MnOx/N‐CNT and CoOx/N‐CNT catalysts prepared via the same technique.
Glycerol Boosted Rh‐Catalyzed Hydroaminomethylation Reaction: A Mechanistic Insight
Authors: Serrano‐Maldonado Alejandro , Dang‐Bao Trung , Favier Isabelle , Guerrero‐Ríos Itzel , Pla Daniel , Gómez Montserrat 
Published: May 2020

AbstractWe report a Rh‐catalyzed hydroaminomethylation reaction of terminal alkenes in glycerol that proceeds efficiently under mild conditions to produce the corresponding amines in relatively high selectivity towards linear amines, moderate to excellent yields by using a low catalyst loading (1 mol % [Rh], 2 mol % phosphine) and relative low pressure (H2/CO, 1:1, total pressure 10 bar). This work sheds light on the importance of glycerol in enabling enamine reduction via hydrogen transfer. Moreover, evidence for the crucial role of Rh as chemoselective catalyst in the condensation step has been obtained for the first time in the frame of the hydroaminomethylation reaction by precluding deleterious aldol condensation reactions. The hydroaminomethylation proceeds under a molecular regime; the outcome of catalytically active species into metal‐based nanoparticles renders the catalytic system inactive.
Materialwissenschaftliche Analyse des Abbindeverhaltens von Holzklebstoffen am Beispiel von 1K‐PUR
Authors: Winkler Christoph , Schwarz Ulrich , Senge Bernhard 
Published: May 2020

AbstractDas Abbinden von Holzklebstoffen wird bisher anhand von Parametern bewertet, die kaum eine prozesstechnische Optimierung ermöglichen. Mithilfe von Oszillationsmessungen und einem an dem Klebeprozess angepassten Versuchsaufbau kann dieser jedoch detailliert erfasst werden. Am Beispiel durchgeführter Timesweep‐Messungen kann der Klebeprozess in charakteristische Bereiche molekularer und struktureller Abläufe eingeteilt werden. Diese Methode wird anhand eines Polyurethan‐Prepolymers zum Fügen von Holzwerkstoffen dargestellt und analysiert.