bluuebunny/crossref_metadata_2025_split huggingface dataset:
Azimuthal Dipolar Rotor Arrays on Surfaces
Authors: Hamer Sebastian , von Glasenapp Jan‐Simon , Röhricht Fynn , Li Chao , Berndt Richard , Herges Rainer 
Published: October 2021

AbstractA set of dipolar molecular rotor compounds was designed, synthesized and adsorbed as self‐assembled 2D arrays on Ag(111) surfaces. The title molecules are constructed from three building blocks: (a) 4,8,12‐trioxatriangulene (TOTA) platforms that are known to physisorb on metal surfaces such as Au(111) and Ag(111), (b) phenyl groups attached to the central carbon atom that function as pivot joints to reduce the barrier to rotation, (c) pyridine and pyridazine units as small dipolar units on top. Theoretical calculations and scanning tunneling microscopy (STM) investigations hint at the fact that the dipoles of neighboring rotors interact through space through pairs of energetically favorable head‐to‐tail arrangements.
Putting Anion‐π Interactions at Work for Catalysis
Authors: Luo Na , Ao Yu‐Fei , Wang De‐Xian , Wang Qi‐Qiang 
Published: October 2021

AbstractSince its discovery two decades ago, anion‐π interaction has been increasingly recognized as an important driving force. Extensive theoretical and experimental efforts on the ground‐state anion‐π binding and recognition have laid the bases for exploring its relevance in catalysis. Accordingly, the concept of “anion‐π catalysis” that employing an electron‐deficient π surface (π‐acidic surface) for anionic reaction intermediate and transition state stabilization has emerged. This article shortly reviews the emergence and development of this concept, aiming to provide an emphasis on the general concept and key progress in this exciting area. To highlight the essential contribution of anion‐π interactions, the contents are organized according to their role engaged in catalytic process, for example from both ground‐state and transition‐state stabilization to solely transition‐state stabilization, mainly by a single π‐face, and to cooperative π‐face activation. A concluding remark and outlook on future development of this field is also given.
Coordinatively Unsaturated Amidotitanocene Cations with Inverted σ and π Bond Strengths: Controlled Release of Aminyl Radicals and Hydrogenation/Dehydrogenation Catalysis
Authors: Bonnin Quentin , Edlová Tereza , Sosa Carrizo E. Daiann , Fleurat‐Lessard Paul , Brandès Stéphane , Cattey Hélène , Richard Philippe , Le Gendre Pierre , Normand Adrien T. 
Published: October 2021

AbstractCationic amidotitanocene complexes [Cp2Ti(NPhAr)][B(C6F5)4] (Cp=η5‐C5H5; Ar=phenyl (1 a), p‐tolyl (1 b), p‐anisyl (1 c)) were isolated. The bonding situation was studied by DFT (Density Functional Theory) using EDA‐NOCV (Energy Decomposition Analysis with Natural Orbitals for Chemical Valence). The polar Ti−N bond in 1 a–c features an unusual inversion of σ and π bond strengths responsible for the balance between stability and reactivity in these coordinatively unsaturated species. In solution, 1 a–c undergo photolytic Ti−N cleavage to release Ti(III) species and aminyl radicals ⋅NPhAr. Reaction of 1 b with H3BNHMe2 results in fast homolytic Ti−N cleavage to give [Cp2Ti(H3BNHMe2)][B(C6F5)4] (3). 1 a–c are highly active precatalysts in olefin hydrogenation and silanes/amines cross‐dehydrogenative coupling, whilst 3 efficiently catalyzes amine‐borane dehydrogenation. The mechanism of olefin hydrogenation was studied by DFT and the cooperative H2 activation key step was disclosed using the Activation Strain Model (ASM).
Spatiotemporal imaging and analysis of mouse and human liver bud morphogenesis
Authors: Ogoke Ogechi , Guiggey Daniel , Mon Tala , Shamul Claire , Ross Shatoni , Rao Saroja , Parashurama Natesh 
Published: October 2021

AbstractBackgroundThe process of liver organogenesis has served as a paradigm for organ formation. However, there remains a lack of understanding regarding early mouse and human liver bud morphogenesis and early liver volumetric growth. Elucidating dynamic changes in liver volumes is critical for understanding organ development, implementing toxicological studies, and for modeling hPSC‐derived liver organoid growth. New visualization, analysis, and experimental techniques are desperately needed.ResultsHere, we combine observational data with digital resources, new 3D imaging approaches, retrospective analysis of liver volume data, mathematical modeling, and experiments with hPSC‐derived liver organoids. Mouse and human liver organogenesis, characterized by exponential growth, demonstrate distinct spatial features and growth curves over time, which we mathematically modeled using Gompertz models. Visualization of liver‐epithelial and septum transversum mesenchyme (STM) interactions suggests extended interactions, which together with new spatial features may be responsible for extensive exponential growth. These STM interactions are modeled with a novel in vitro human pluripotent stem cell (hPSC)‐derived hepatic organoid system that exhibits cell migration.ConclusionsOur methods enhance our understanding of liver organogenesis, with new 3D visualization, analysis, mathematical modeling, and in vitro models with hPSCs. Our approach highlights mouse and human differences and provides potential hypothesis for further investigation in vitro and in vivo.
Optical Properties in Heteronuclear Gold(I)/Silver(I) Complexes of Aliphatic Mixed‐Donor Macrocycles Featuring Metallophilic Interactions
Authors: Donamaría Rocío , Lippolis Vito , López‐de‐Luzuriaga José M. , Monge Miguel , Nieddu Mattia , Olmos M. Elena 
Published: October 2021

AbstractThe reaction of the polymeric heterometallic compound [{Au(C6Cl5)2}Ag]n with the macrocyclic ligands 1‐aza‐4,7,10‐trithiacyclododecane (L1), 1,7‐diaza‐4,11‐dithiacyclododecane (L2), 1‐aza‐4,10‐dithia‐7‐oxacyclododecane (L3) in tetrahydrofuran (THF) and 1 : 1 reaction molar ratio affords the new Au(I)/Ag(I) complexes [{Au(C6Cl5)2}{Ag(L1)}] (1), [{Au(C6Cl5)2}{Ag(L2)}] (2), [{Au(C6Cl5)2}{Ag(L3)}] (3) and [{Au(C6Cl5)2}{Ag(L3)}]2 (4) that have been structurally characterized. Despite 1–3 show the same nature of binuclear complexes, only 3 changes its luminescence properties upon grinding as a consequence of partial amorphization.
Application of Sugar Amino Acids: Flow Chemistry Used for α/β‐Chimera Synthesis
Authors: Goldschmidt Gőz Viktória , Duong Kim Hoang Yen , Horváth Dániel , Ferentzi Kristóf , Farkas Viktor , Perczel András 
Published: October 2021

AbstractTwo ring size β‐Sugar Amino Acids, βSAAs, Fmoc‐RibAFU(ip)‐OH and Fmoc‐GlcAPU(Me,Bn)‐OH, as Lego‐elements are introduced to make α/β‐chimera peptides by flow‐based solid phase peptide synthesis (SPPS). Their synthesis alongside selected α‐amino acids, αAA, is fine‐tuned. The recently published 50 % TFA cleavage protocol of tBu protected shorter (Ser, Asp) and larger aromatic (Tyr, Trp), with bulky side chain protected Arg(Pbf) and Gln(Trt) residues was probed. We found that this milder condition is sufficient to successfully remove both the 1,2‐O‐isopropylidene from RibAFU(ip) and tBu, Pbf and Trt from the other αAA residues, but to preserve the 2,3‐di‐O‐benzyl protection of GlcAPU(Me,Bn). Note that O‐benzyl groups can be subsequently cleaved by HF or catalytic hydrogenation. Tuned protocols allow the efficient synthesis of 16‐mer penetratin analogues via continuous flow conditions incorporating either RibAFU(ip) or GlcAPU(Me,Bn) βSAAs. Both acid concentration (50 %/95 %) and type (TFA/HF) allow a versatile protecting group removal and thus, to fine‐tune the hydrophilicity and aromaticity of the above building blocks in chimera constructs.
Further Investigation of the 2‐Azido‐phenylselenylation of Glycals
Authors: Fomitskaya Polina A. , Argunov Dmitry A. , Tsvetkov Yury E. , Lalov Andrey V. , Ustyuzhanina Nadezhda E. , Nifantiev Nikolay E. 
Published: October 2021

AbstractDerivatives of 2‐azido‐2‐deoxysugars are widely applied as precursor of 2‐amino‐2‐deoxysugars in the synthesis of various oligosaccharides of bacterial, fungal and mammalian origin. Heterogeneous or homogeneous azidophenylselenylation (APS) of glycals, i. e., reaction of glycals with Ph2Se2, PhI(OAc)2 and NaN3 or TMSN3 as azide radical donors, is a straightforward way to phenyl 2‐azido‐2‐deoxy‐1‐selenoglycosides that can be directly used as glycosyl donors. However, heterogeneous APS is characterized by insufficient reproducibility and scalability. We have studied the effect of reaction conditions on the product distribution in heterogeneous APS of 3,4,6‐tri‐O‐acetyl‐d‐galactal and found the conditions that enabled reliable preparation of crystalline phenyl 2‐azido‐2‐deoxy‐1‐seleno‐α‐d‐galactopyranoside triacetate in yield of 58 % on the 3.7 mmol scale. APS of 3,4,6‐tri‐O‐acetyl‐d‐glucal under those conditions produced a ∼1 : 1 mixture of phenyl 2‐azido‐2‐deoxy‐1‐seleno‐α‐d‐gluco‐ and mannopyranosides in total yield of 78 %. Acetoxyphenylselenylation of differently protected galactals and 3,4,6‐tri‐O‐acetyl‐d‐glucal under the action of Ph2Se2 and PhI(OAc)2 has been shown to be a convenient method for the synthesis of 1‐O‐acetyl‐2‐seleno‐2‐deoxy derivatives, valuable intermediates in chemistry of 2‐deoxysugars. 2‐Seleno‐2‐deoxy sugars were characterized in detail by NMR data including 77Se chemical shifts and nJSe−H coupling constant values.
Visible Light Activated Benzimidazolequinone Alkoxyamines of 1,1,3,3‐Tetramethylisoindolin‐2‐yloxyl (TMIO)
Authors: Kielty Patrick , Chalmers Benjamin A. , Farràs Pau , Smith Dennis A. , Aldabbagh Fawaz 
Published: October 2021

Abstract1,1,3,3‐Tetramethylisoindolin‐2‐yloxyl (TMIO) is a well‐known stable 2,3‐dihydroisoindoline aminoxyl radical, which is thermally generated (at >100 °C) from literature alkoxyamine derivatives. Herein is the synthesis of visible light activated benzimidazolequinone alkoxyamines of TMIO using oxidative methods and the first room temperature nitroxide‐exchange experiments with 2,2,6,6‐tetramethylpiperidine‐1‐oxyl (TEMPO) analogues. For the alkoxyamine TMIO‐Vis dissociation rate constants are provided using TEMPO and oxygen as radical traps.
Groundwater Potential Zone Mapping Using Analytical Hierarchy Process and GIS in Muga Watershed, Abay Basin, Ethiopia
Authors: Melese Tadele , Belay Tatek 
Published: October 2021

AbstractGroundwater is an important resource that contributes significantly to the total annual water supply. The purpose of the present study is to assess and delineate the groundwater recharge zone using geospatial technology through an analytical hierarchal process (AHP) method in to the Muga watershed, Abay Basin. Remote sensing satellite images and the corresponding data are used for the preparation of thematic layers, viz., geology, rainfall, slope, soil, curvature, topography wetness index, elevation, drainage density, land use land cover, and lineament density of the study watershed. All thematic layers are integrated with a multicriteria evaluation technique. Weighted overlay index analysis is carried out to give rank for each parameter. The weight is assigned for each thematic layer depending on the AHP technique. The reliability of the output is checked by the calculated consistency index and consistency ratio which is reasonably acceptable (0.044 < 0.1). Verification is done by considering the groundwater well locations in the validation datasets. The receiver operating characteristic curve and area under curve (=82.9%) are used to explore the prediction accuracy.
Effects of hydrologic variability and remedial actions on first flush and metal loading from streams draining the Silverton caldera, 1992–2014
Authors: Petach Tanya N. , Runkel Robert L. , Cowie Rory M. , McKnight Diane M. 
Published: October 2021

AbstractThis study examined water quality in the upper Animas River watershed, a mined watershed that gained notoriety following the 2015 Gold King mine release of acid mine drainage to downstream communities. Water‐quality data were used to evaluate trends in metal concentrations and loads over a two‐decade period. Selected sites included three sites on tributary streams and one main‐stem site on the Animas River downstream from the tributary confluences. During the study period, metal concentrations and loads varied seasonally and annually because of hydrologic variability and remedial actions designed to ameliorate the effects of acid mine drainage. Water‐quality data were divided into two periods based on the timing of remedial activities in the watershed. The first period includes active water treatment, surface reclamation and installation of bulkheads in adits; the second period includes the decade following these activities. Water‐quality data were used to estimate annual and monthly zinc loads using the Adjusted Maximum Likelihood Method (using LOADEST software) and U.S. Geological Survey streamflow data. This study presents one of the first applications of LOADEST focused on metal loads. Monthly flow‐weighted concentrations were analysed using a Mann‐Kendall trend test to determine the direction, magnitude, and significance of temporal trends in zinc loading in any given month and using t‐test comparisons between the two periods. Zinc loads estimated for the Animas River below the tributaries indicate decreased zinc loading during the rising limb of the hydrograph in the second period, perhaps reflecting a reduction of snowmelt‐derived zinc load following surface reclamation activities. In contrast, base‐flow zinc loading increased at the main‐stem site, perhaps because of the cessation of water treatment in tributary streams. Flow weighting of monthly load estimates yielded increased statistical significance and enabled more nuanced differentiation between the effects of hydrologic variability and remedial activities on zinc loading.
Oral and gastric microbiome in relation to gastric intestinal metaplasia
Authors: Wu Fen , Yang Liying , Hao Yuhan , Zhou Boyan , Hu Jiyuan , Yang Yaohua , Bedi Sukhleen , Sanichar Navin Ganesh , Cheng Charley , Perez‐Perez Guillermo , Tseng Wenche , Tseng Wenzhi , Tseng Mengkao , Francois Fritz , Khan Abraham R. , Li Yihong , Blaser Martin J. , Shu Xiao‐ou , Long Jirong , Li Huilin , Pei Zhiheng , Chen Yu 
Published: October 2021

AbstractEvidence suggests that Helicobacter pylori plays a role in gastric cancer (GC) initiation. However, epidemiologic studies on the specific role of other bacteria in the development of GC are lacking. We conducted a case‐control study of 89 cases with gastric intestinal metaplasia (IM) and 89 matched controls who underwent upper gastrointestinal endoscopy at three sites affiliated with NYU Langone Health. We performed shotgun metagenomic sequencing using oral wash samples from 89 case‐control pairs and antral mucosal brushing samples from 55 case‐control pairs. We examined the associations of relative abundances of bacterial taxa and functional pathways with IM using conditional logistic regression with and without elastic‐net penalty. Compared with controls, oral species Peptostreptococcus stomatis, Johnsonella ignava, Neisseria elongata and Neisseria flavescens were enriched in cases (odds ratios [ORs] = 1.29‐1.50, P = .004‐.01) while Lactobacillus gasseri, Streptococcus mutans, S parasanguinis and S sanguinis were under‐represented (ORs = 0.66‐0.76, P = .006‐.042) in cases. Species J ignava and Filifactor alocis in the gastric microbiota were enriched (ORs = 3.27 and 1.43, P = .005 and .035, respectively), while S mutans, S parasanguinis and S sanguinis were under‐represented (ORs = 0.61‐0.75, P = .024‐.046), in cases compared with controls. The lipopolysaccharide and ubiquinol biosynthesis pathways were more abundant in IM, while the sugar degradation pathways were under‐represented in IM. The findings suggest potential roles of certain oral and gastric microbiota, which are correlated with regulation of pathways associated with inflammation, in the development of gastric precancerous lesions.
In vivo sensing of cutaneous edema: A comparative study of diffuse reflectance, Raman spectroscopy and multispectral imaging
Authors: Budylin Gleb S. , Davydov Denis A. , Zlobina Nadezhda V. , Baev Alexey V. , Artyushenko Vyacheslav G. , Yakimov Boris P. , Shirshin Evgeny A. 
Published: October 2021

AbstractQuantitative noninvasive assessment of water content in tissues is important for biomedicine. Optical spectroscopy is potentially capable of solving this problem; however, its applicability for clinical diagnostics remains questionable. The presented study compares diffuse reflectance spectroscopy, Raman spectroscopy and multispectral imaging in the characterization of cutaneous edema. The source‐detector geometries for each method are selected based on Monte Carlo simulations results to detect the signal from the dermis. Then, the kinetics of the edema development is studied for two models. All methods demonstrate synchronous trends for histamine‐induced edema: The water content reaches a maximum of 1 hour after histamine application and then gradually decreases. For the venous occlusion, a 51% increase in water content is observed with Raman spectroscopy. The differences in water content estimation by three methods are explained based on the light propagation model. The obtained results are essential for introducing quantitative optical water measurement technology to the clinics.
Rapid and sensitive detection of L‐FABP for prediction and diagnosis of acute kidney injury in critically ill patients by chemiluminescent immunoassay
Authors: Sun Tao , Qu Shufang , Huang Tiancha , Ping Ying , Lin Qinyan , Cao Ying , Liu Weiwei , Wang Danhua , Kong Piaoping , Tao Zhihua 
Published: October 2021

AbstractBackgroundAcute kidney injury (AKI) was a common clinical complication among critically ill patients in Intensive Care Unit with high morbidity and mortality. Human liver fatty acid‐binding protein (L‐FABP) as a renal tubular injury biomarker was considered a predictor of AKI; however, high‐throughput and sensitive detection methods were still urgently needed. We constructed a sensitive and rapid detection method for detecting L‐FABP and for exploring the clinical application of L‐FABP as a predictor for AKI.MethodsWe developed an automated detection method of chemiluminescent immunoassay to measure L‐FABP and evaluated the analytical performance of the new methodology including analytical selectivity, analytical sensitivity, linear range, the minimum limit of detection (LOD), repeatability, and accuracy. One hundred patients were enrolled in this study to explore the predictive and diagnostic ability for AKI.ResultsThe chemiluminescent immune‐based L‐FABP assay had outstanding analytical sensitivity including the detection limit of 0.88 ng/ml, and a wide linear range of 2 ng/ml to 160 ng/ml. It also exhibited excellent repeatability with intra‐analysis CVs of 8.73%, 4.72%, and 3.79%, respectively, and the inter‐analysis CVs of 13.47%, 7.28%, and 5.94%, respectively. The recovery rate assay exhibited a good accuracy with three L‐FABP concentration of 99.76%, 102.27%, and 96.92%, respectively. The reference interval of L‐FABP was between 0.88 ng/ml and 5.98 ng/ml. The evaluation of predictive and diagnostic performance showed that higher concentration of L‐FABP indicated higher risk of AKI occurrence and disease progression.ConclusionsThe clinical application of rapid and sensitive detection method of L‐FABP based on the newly developed chemiluminescent immunoassay could offer benefits for patients. L‐FABP was a potentially predictive and diagnostic biomarker for AKI.
Internet addiction and nonsuicidal self‐injury in adolescence: Associations with offline and online social support
Authors: Liu Sihan , Lin Min‐Pei , Lee Yueh‐Ting , Wu Jo Yung‐Wei , Hu Wei‐Hsuan , You Jianing 
Published: October 2021

AbstractObjectivesBoth nonsuicidal self‐injury (NSSI) and Internet addiction (IA) are important health issues for adolescents, and social support has been extensively examined as a protective factor for both. This study aims to compare the effect of offline and online social support on IA, and that on NSSI as well.MethodA total of 1911 Chinese adolescents (53.27% females, Mage = 16.83 ± 0.37) completed self‐report questionnaires assessing offline social support, online social support, IA, and NSSI.ResultsThe structural equation modeling analysis showed that offline social support was negatively associated with IA and NSSI, while online social support was positively associated with IA and NSSI; IA was positively associated with NSSI. Furthermore, implications for preventions and interventions of IA and NSSI were discussed. The indirect model explained a relatively small variance of NSSI, indicating the possibility of additional factors in the development of NSSI that should be further investigated.ConclusionThis study indicated the differences between offline and online social support, and their different associations with IA and NSSI.
Children's resilience during Covid‐19 confinement. A child's perspective–Which general and media coping strategies are useful?
Authors: Cauberghe Verolien , De Jans Steffi , Hudders Liselot , Vanwesenbeeck Ini 
Published: October 2021

AbstractThis study explored how children (9–13 years old) coped with the uncertain situation during the first Covid‐19 confinement period (Spring 2020) and whether media helped them handle the situation. Based on a survey among 667 West‐European (Belgian) children, we concluded that children used various strategies to cope with the situation. Seeking social support via social media and searching for distraction was applied by most children. Creating a comforting atmosphere was used by many, although not evaluated as an effective strategy. Whereas older children searched for Covid‐19‐related information, younger children indicated to avoid news media to regulate their emotions. The Covid‐19 anxiety of parents in the confinement period impacted upon the general level of concerns of their children. The results offer policy recommendations on how to support children in handling the tensive Covid‐19 situation, especially during lockdown periods.