bluuebunny/crossref_metadata_2025_split huggingface dataset:
Probing Water State during Lipidic Mesophases Phase Transitions
Authors: Yao Yang , Catalini Sara , Kutus Bence , Hunger Johannes , Foggi Paolo , Mezzenga Raffaele 
Published: September 2021

AbstractWe investigate the static and dynamic states of water network during the phase transitions from double gyroid (
) to double diamond (
) bicontinuous cubic phases and from the latter to the reverse hexagonal (HII) phase in monolinolein based lipidic mesophases by combining FTIR and broadband dielectric spectroscopy (BDS). In both cubic(s) and HII phase, two dynamically different fractions of water are detected and attributed to bound and interstitial free water. The dynamics of the two water fractions are all slower than bulk water due to the hydrogen‐bonds between water molecules and the lipid's polar headgroups and to nanoconfinement. Both FTIR and BDS results suggest that a larger fraction of water is hydrogen‐bonded to the headgroup of lipids in the HII phase at higher temperature than in the cubic phase at lower temperature via H‐bonds, which is different from the common expectation that the number of H‐bonds should decrease with increase of temperature. These findings are rationalized by considering the topological ratio of interface/volume of the two mesophases.
Reactions of a Dilithiomethane with CO and N2O: An Avenue to an Anionic Ketene and a Hexafunctionalized Benzene
Authors: Xu Maotong , Wang Tongtong , Qu Zheng‐Wang , Grimme Stefan , Stephan Douglas W. 
Published: September 2021

AbstractSynthesis of value‐added products from simple C1 feedstocks is an attractive alternative avenue to traditional fossil fuels. Hexa‐substituted benzene derivatives are highly useful molecules but are often challenging to prepare. Herein, we report that the lithium complex [(Ph2P(S))2CLi2(THF)]2 1 reacts with CO lead to C−C bond formation and migration of a Ph2P(S)‐fragment affording 2. Subsequent reaction with N2O results in oxidative cleavage of a P−C bond affording [Ph2P(S)OLi(THF)2]2 4 and the anionic ketene‐derivative Ph2P(S)CCOLi(THF)2 5. Heating 5 prompts cyclotrimerization giving the hexa‐substituted benzene derivative [Ph2P(S)CCOLi(THF)2]3 6 regioselectively. This transition metal‐free protocol to a hexa‐substituted benzene is viable on a gram scale and permits the incorporation of 13C labels. The mechanisms of these reactions are detailed via extensive DFT computations.
Direct Synthesis of Functional Thermoplastic Elastomer with Excellent Mechanical Properties by Scandium‐Catalyzed Copolymerization of Ethylene and Fluorostyrenes
Authors: Wang Tiantian , Wu Chunji , Ji Xiangling , Cui Dongmei 
Published: September 2021

AbstractHerein, we report copolymerizations of ethylene (E) and ortho‐/meta‐/para‐fluorostyrenes (SF=oFS/mFS/pFS) by using quinolyl methylene fluorenyl scandium complex (Flu‐CH2‐Qu)Sc(CH2SiMe3)2. The copolymerizations proceed in a controlled fashion to afford copolymers composed of “soft” ethylene‐fluorostyurene (E–SF) random segments (Tg=−22.2–5.1 °C) and “hard” crystalline ethylene–ethylene (E–E) segments (Tm=42.3–130.2 °C). The copolymers behave like thermoplastic elastomers at room temperature by showing high stress values up to 39.5 MPa under elongation‐at‐break above 774 % with elastic recovery over 75 %. The excellent mechanical properties are mainly attributed to the microphase separation of the nanoscale crystalline E–E domain from the amorphous E–SF copolymer matrix proved by AFM, WAXD and SAXS. The mechanism investigation by the density functional theory (DFT) simulation reveals that the steric bulky and electron‐withdrawing ligand of the catalytic precursor prefers E propagation to generate long E–E segments, while the incorporation of SF is thermodynamic control.
Nonlinear optical behavior of non‐centrosymmetric biferrocenyl Schiff‐base derivatives and their DNA binding potential supported by DFT and electrochemical investigations
Authors: Liaqat Faroha , Sani Asma , Akhter Zareen , Kiran Aliya , Asghar Muhammad Adeel , Gul Asghari , Rasheed Ammarah 
Published: September 2021

AbstractTwo new non‐centrosymmetric biferrocenyl Schiff bases, that is, N‐(ferrocenylmethylene)‐4‐(4‐(ferrocenylmethyleneamino)phenoxy)benzenamine (FeL1) and 4,4′‐([1,1′‐biferrocenyl]‐4,4′‐diylbis(methylene)bis(N‐benzylideneaniline) (FeL2), have been synthesized and studied by density functional theory (DFT) to understand their nonlinear optical (NLO) behavior. The synthesized compounds were characterized by FTIR, NMR, and UV–visible spectroscopic techniques. DFT studies were performed to obtain the polarizability and first‐order hyperpolarizability
parameters useful in determining the NLO response. Results indicate that the substituted biferrocenyl Schiff bases show a substantial increase in first‐order hyperpolarizability (44 times greater than the reference urea) compared with unsubstituted ferrocene. The enhanced NLO behavior follows the trend FeL2 > FeL1 > urea. Bader's atoms in molecules (AIM) theory has been employed to obtain topological parameters and critical points to evaluate the nature and strength of different types of intramolecular interactions. Charge delocalization in the complexes was investigated through natural bond order (NBO) analysis. It was observed that intramolecular charge transfer (ICT) is responsible for the optical nonlinearity of the biferrocenyl Schiff bases, with hydrogen bonding playing a prominent role in the bonding networks leading to increased hyperpolarizability. Furthermore, molecular electrostatic potential (MEP) surfaces of the molecular systems have also been analyzed. From an application viewpoint, the interaction of the biferrocenyl derivatives with fish‐sperm DNA was studied through spectrophotometric and electrochemical measurements. Results indicate major groove binding with DNA, which is also predicted by molecular docking studies.
A trinuclear copper (II) complex of naproxen‐appended salicylhydrazide: Synthesis, crystal structure, DNA binding and molecular docking study
Authors: Bhattacherjee Prama , Roy Mousam , Naskar Avigyan , Tsai Hsieh‐Chih , Ghosh Abhrajyoti , Patra Niladri , John Rohith P. 
Published: September 2021

AbstractA trinuclear copper complex [Cu3(napxshz)2(phen)2] has been synthesised using a tribasic naproxen‐appended ligand [H3napxshz = 2‐hydroxy‐N′‐(2‐[6‐methoxynaphthalen‐2‐yl] propanoyl) benzohydrazide] and 1,10‐phenanthroline. The complex was characterised by different spectroscopic methods such as Fouriertransform infrared (FT‐IR), ultraviolet‐visible (UV–Vis) and electrospray ionisation (ESI)‐mass spectroscopy. The solid‐state structure of the ligand and complex 1 was established by single‐crystal X‐ray diffraction analysis. The interaction of the complex and the ligand with DNA was investigated by UV–visible spectroscopy and fluorometric titrations. The calculated binding constants (Kb) of the complex and the ligand with ct‐DNA show that the complex has a higher binding affinity than the ligand H3napxshz. Quantum chemical calculations were performed to understand the structural aspects of the complex and its interactions with DNA. The molecular docking study reveals the interaction between DNA, and the complex is in intercalative mode.
Drivers of spatial behaviour of the endangered undulate skate, Raja undulata
Authors: Leeb Katharina , Villegas‐Ríos David , Mucientes Gonzalo , Garci Manuel , Gilcoto Miguel , Alonso‐Fernández Alexandre 
Published: September 2021

Abstract

Knowledge of the spatial behaviour of aquatic living resources is essential to assess their vulnerability to environmental and anthropogenic stressors and inform efficient management strategies.
Elasmobranchs are particularly vulnerable to exploitation. Within this group of fish, the implementation of species‐specific conservation actions has been challenging due to insufficient information on their biology and ecology.
In this study, acoustic telemetry was used to investigate the seasonal variation, diel patterns, and biological and sea temperature effects on the spatial behaviour of the endangered undulate skate, Raja undulata, within a marine protected area in north‐west Spain.
Movement and behaviour were mainly driven by diel and seasonal patterns. The presence of the tagged skates in the study area peaked during summer. Space use was highest in late spring and activity was lowest during summer. Skates used more space and were more active during night‐time as compared to daytime, when they stayed in sandy bottoms. Sea temperature had a negligible positive effect on activity.
Our work represents an important contribution to the understanding of the ecology of this endangered, yet commercially important skate in Europe, and provides important insights for the implementation of spatial and temporal restrictions aimed at reducing mortality and bycatch of this species.
Knockdown of Helicoverpa armigera protease genes affects its growth and mortality via RNA interference
Authors: Vatanparast Mohammad , Kazzazi Majid , Sajjadian Seyedeh Minoo , Park Youngjin 
Published: September 2021

AbstractHelicoverpa armigera (Hübner) (Lepidoptera: Noctuidae), the cotton bollworm, is a destructive pest which is famous for its resistance to a variety of insecticides. RNA interference is a posttranscriptional gene silencing mechanism that has become a popular tool to control insect pests, triggered by double‐stranded RNAs (dsRNAs). The effect of ingestion and injection delivery methods of dsRNA related to some protease genes including Trypsin (Ha‐TRY39 and Ha‐TRY96), Chymotrypsin (Ha‐CHY), and Cathepsin L (Ha‐CAT) on growth and development of H. armigera was investigated in this study. All protease genes encoded full ORFs and were expressed in all H. armigera larvae stages and tissues. In both injection and feeding bioassays, Ha‐RNAi CHY's performance outperformed that of other protease genes. CHY enzyme activity in the midgut of larvae was significantly reduced after treatment with ds‐HaCHY. Oral administration of ds‐CHY also resulted in significant mortality of H. armigera larvae. However, because of the high RNase activity in the midgut lumen of lepidoptera, a large amount of dsRNA was needed to effectively kill instars of H. armigera. To reduce dsRNA degradation, bacterial expression and dsRNA formulation were used. After oral administration, it was toxic to H. armigera larvae. Before oral administration, bacterial cells were sonicated to increase dsRNA release. The RNA interference efficiency of sonicated bacteria was significantly increased, resulting in higher larval mortality when administered orally. All of these findings point to Ha‐CHY as a new candidate for developing an effective dsRNA‐based pesticide for H. armigera control.
Tracing the local volume galaxy halo‐to‐stellar mass ratio with satellite kinematics
Authors: Karachentsev Igor , Kashibadze Olga 
Published: September 2021

AbstractRapid advance has been made recently in accurate distance measurements for nearby ( Mpc) galaxies based on the magnitude of the tip of red giant branch stars resolved with the Hubble Space Telescope. We use observational properties of galaxies presented in the last version of Updated Nearby Galaxy Catalog to derive a halo mass of luminous galaxies via orbital motion of their companions. Our sample contains 298 assumed satellites with known radial velocities around 25 Milky Way‐like massive galaxies and 65 assumed satellites around 47 fainter dominant galaxies. The average total mass‐to‐K‐band luminosity ratio is for the luminous galaxies, increasing up to toward dwarfs. The bulge‐dominated luminous galaxies are characterized with , while the disk‐dominated spirals have . We draw attention to a particular subsample of luminous spiral galaxies with signs of declining rotation curve, which have a radial velocity dispersion of satellites less than 55 km s−1 and a poor dark matter halo with . We note that a fraction of quenched (dSph, dE) companions around Milky Way‐like galaxies decreases with their linear projected separation as .
Untersuchungen zum Out‐of‐Plane‐Verhalten von nichttragenden Mauerwerkswänden in deutschen Erdbebengebieten
Authors: Helm Lukas , Lönhoff Moritz , Sadegh‐Azar Hamid 
Published: September 2021

AbstractInfolge von Erdbeben müssen nichttragende Trennwände aus Mauerwerk horizontalen Lasten standhalten und dabei spielen auch die Einwirkungen rechtwinklig zur Ebene (Out of Plane) eine bedeutende Rolle. Das Out‐of‐Plane‐Verhalten von Mauerwerkswänden ist aufgrund der stark ausgeprägten nichtlinearen Mechanismen sehr komplex. In aktuellen Bemessungsverfahren werden maßgebende Einflussfaktoren nicht berücksichtigt und es fehlen detaillierte Untersuchungen zu in Deutschland typischen nichttragenden Mauerwerksarten. Es wurden im Rahmen eines Forschungsprojekts umfangreiche analytische, numerische und experimentelle Untersuchungen für tragende Mauerwerkswände durchgeführt und ein Ingenieurmodell zur Bestimmung der Out‐of‐Plane‐Tragfähigkeit unter Berücksichtigung der maßgebenden Parameter entwickelt. Die Ergebnisse dieser Untersuchungen wurden ansatzweise und vereinfacht auf nichttragende Wände übertragen. Hiermit konnten die bisherigen Ansätze in den Erdbebennormen DIN EN 1998‐1/NA (2020) und DIN 4149 (2005) überprüft und dem aktuellen Kenntnisstand angepasst werden. Auf Grundlage der aktualisierten Erdbebengefährdung wurden zudem vereinfachte Nachweismethoden hergeleitet und in Form von Tabellen zusammengefasst. Das Ingenieurmodell und die Grundlagen der Herleitung der vereinfachten Regeln werden anhand eines Anwendungsbeispiels in diesem Beitrag vorgestellt und diskutiert.
Comparative analysis of chemical constituents by HPLC–ESI–MSn and antioxidant activities of Dendrobium huoshanense and Dendrobium officinale
Authors: Wan Jingqiong , Gong Xiaohui , Wang Feixuan , Wen Chongwei , Wei Yuan , Han Bangxing , Ouyang Zhen 
Published: September 2021

AbstractDendrobium huoshanense is a Chinese medicinal herb that has high quality and excellent efficacy. However, the chemical basis of its activity is still unclear. Of note, Dendrobium officinale is the most widely utilized among the Dendrobium species. Therefore, the current study systematically investigated the chemical constituents of methanolic extracts and different polar fractions of aqueous extracts from the two herbs by HPLC–ESI–MSn, and then compared in vitro antioxidant activities of their five different polar extracts. Consequently, 61 and 49 compounds were identified from D. huoshanense and D. officinale, respectively, of which 43 compounds were common to both species. In addition, 17 out of 22 different compounds were identified only in D. huoshanense. Moreover, the peak areas of some shared identical compounds of D. huoshanense were significantly larger than that of D. officinale. In vitro antioxidant evaluation results showed that the n‐BuOH‐soluble fraction of the two herbs exhibited remarkable antioxidant activities. Furthermore, the antioxidant activities of different fractions of D. huoshanense were separately superior to that of D. officinale, which may be attributed to its variable and high contents of flavonoids, bibenzyls and phenanthrenes. These results provide the evidence for the high quality and efficacy of D. huoshanense.
Breast cancer characteristics and surgery among women with Li‐Fraumeni syndrome in Germany—A retrospective cohort study
Authors: Rippinger Nathalie , Fischer Christine , Sinn Hans‐Peter , Dikow Nicola , Sutter Christian , Rhiem Kerstin , Grill Sabine , Cremer Friedrich W. , Nguyen Huu P. , Ditsch Nina , Kast Karin , Hettmer Simone , Kratz Christian P. , Schott Sarah 
Published: September 2021

AbstractBackgroundWomen with Li‐Fraumeni syndrome (LFS) have elevated breast cancer (BC) risk. Optimal BC treatment strategies in this population are yet unknown.MethodsBC subtypes and treatment were retrospectively investigated between December 2016 and January 2019 in a multicentre study. BC risks were evaluated according to the type of surgery.ResultsThirty‐five women of our study population (35/44; 79.5%) had developed 36 breast lesions at first diagnosis at a mean age of 34 years. Those breast lesions comprised 32 invasive BCs (89%), three ductal carcinoma in situ alone (8%) and one malignant phyllodes tumour (3%). BCs were mainly high‐grade (18/32), of no special type (NST; 31/32), HER2‐enriched (11/32) or luminal‐B‐(like)‐type (10/32). Affected women (n = 35) received breast‐conserving surgery (BCS, n = 17) or a mastectomy (ME, n = 18) including seven women with simultaneous contralateral prophylactic mastectomy (CPM) at first diagnosis. Nineteen women suffered 20 breast or locoregional axillary lesions at second diagnosis with mean age of 36. Median time between first and second diagnosis was 57 months; median time to contra‐ and ipsilateral recurrence depended on surgical strategies (BCS: 46 vs. unilateral ME: 93 vs. bilateral ME > 140 months). Women with a primary treatment of solitaire therapeutic ME suffered from contralateral BC earlier compared to those with therapeutic ME and CPM (median: 93 vs. >140 months).ConclusionAggressive BC subtypes occur among women with LFS. Surgical treatment, i.e. ME and CPM, may prolong time to a second BC diagnosis. Conclusion on long‐term survival benefit is pending. Individual competing tumour risks and long‐term outcomes need to be taken into consideration.
Physician treatment quality, visit outcomes and physician age: What predicts older patients' willingness to cooperate?
Authors: McKee Stephanie E. , Smith Heather J. , Di Battista Silvia 
Published: September 2021

AbstractSuccessful health outcomes require a positive alliance between health provider and patient, especially for older patients often managing chronic medical conditions. We predicted that age differences between physician and patient could serve as a social category cue that impacts older patients' cooperation. Older adults evaluated a hypothetical physician visit (Study 1, N = 308), a hypothetical physician's web page (Study 2, N = 339) or described their most recent visit to a physician (Study 3, N = 448). Physician treatment (e.g., respect) and visit outcomes (e.g., the physician's ability to recognize and address their symptoms) shaped patients' trust, compliance and willingness to disclose medically relevant information. However, when the physician was much younger than the participant, visit outcomes more strongly predicted their perceptions of physician trustworthiness (Study 1), their willingness to disclose information (Study 3) and their willingness to comply (Studies 1 and 2). When the physician was close to the participants' age, physician treatment shaped participants' willingness to disclose information more strongly (Study 3). Large age differences can prime intergroup differences that make establishing a bond between healthcare provider and patient more challenging. Please refer to the Supplementary Material section to find this article's Community and Social Impact Statement.
Trends in utilization, outcomes, and readmissions after transcatheter mitral valve replacement
Authors: Elbadawi Ayman , Mahta Dhruv , Elgendy Islam Y. , Dang Alexander T. , Mahmoud Mona , Iskandar Mina , Kaple Ryan , Al‐Azizi Karim , Szerlip Molly , Kayani Waleed , Barker Colin M. , Jneid Hani 
Published: September 2021

AbstractBackgroundThere is a paucity of real‐world data regarding the temporal trends and outcomes of trans‐septal transcatheter mitral valve replacement (TS‐TMVR) in the United States (US).MethodsWe queried the Nationwide Readmissions Database (October 2015 to December 2018) for patients undergoing TS‐TMVR procedures. We reported the temporal trends in the utilization, in‐hospital outcomes and 30‐day readmissions after TS‐TMVR. The main study outcome was in‐hospital mortality.ResultsThere was an increase in the number of TS‐TMVR procedures over time (48 in 2015 vs. 978 in 2018, Ptrend < 0.001), with a notable increase in the proportion of women (Ptrend = 0.04) and the prevalence of diabetes (Ptrend = 0.03). There was an increase in the number of centers performing TS‐TMVR (21 in 2015 vs. 164 in 2018, Ptrend < 0.001). The overall in‐hospital mortality was 7.2% with no change over time (6.3% in 2015 vs. to 5.2% in 2018, Ptrend = 0.67). There was no change in the frequency of in‐hospital complications after TS‐TMVR; however, the median length of stay has decreased over time. The overall 30‐day readmission rate was 17.8%, with no change during the study years. The most frequent cause for 30‐day readmission after TS‐TMVR was acute heart failure followed by bleeding and infection‐related complications. Prior coagulopathy and small‐sized hospitals were independently associated with higher in‐hospital mortality and 30‐day readmissions.ConclusionThis nationwide observational analysis of real‐world data showed an increase in the number of TS‐TMVR procedures over time, which is now performed at a greater number of centers. There was no change in the rate of in‐hospital mortality, complications or 30‐day readmissions; but a significant reduction in the length of hospital stay over time was noted. As the number of TS‐TMVR continue to expand, these data provide a perspective on the early experience with this procedure.
Impact of Promoter Addition on the Regeneration of Ni/Al2O3 Dry Reforming Catalysts
Authors: Franz Robert , Pinto Donato , Uslamin Evgeny A. , Urakawa Atsushi , Pidko Evgeny A. 
Published: September 2021

AbstractIndustrial‐scale reforming of methane is typically carried out with an excess of oxidant to suppress coking of the catalyst. On the other hand, many academic studies on dry reforming employ a CO2/CH4 ratio of unity to quickly observe coking which can be reduced by adding a catalyst promoter. In this work, Ni/Al2O3 catalysts were tested for dry reforming of methane (CO2/CH4=1) with additional regeneration steps to test the resistance against an oxidation treatment. Thereby, we wanted to evaluate catalyst stability for industrial relevance. The effects of three promoters, Cr, Mn and Fe, that differ in their degree of CO2 interaction, are compared. A higher iron loading on Ni/Al2O3 leads to higher stability in dry reforming with lower coke formation. However, the higher the concentration of a promoter with high CO2 affinity, the quicker the catalyst is oxidized during regeneration with CO2. Subsequent reduction of a catalyst oxidized with CO2 leads to considerable sintering in all cases. This sintering induces formation of more coke during dry reforming. On such sintered samples only highly effective promoters in large concentrations still have a noticeable effect compared to unpromoted Ni/Al2O3.
Application of Different Vegetable Fibers as Natural Sorbents and Their Use in Water Decontamination from Crude Oil
Authors: Pires Marina Rates , Lorenço Mário Sérgio , Dias Matheus Cordazzo , da Silva Lucas Rodrigues , Júnior Irineu Petri , Mori Fábio Akira 
Published: September 2021

AbstractThe petroleum sorption capacities of plant fibers from Eucalyptus sp., Bambusa tuldoides, and sugarcane bagasse fibers were investigated as innovative and low‐cost alternatives from renewable sources. Characterization of the fibers was performed according to their morphological aspects and physicochemical characteristics. The oil used was classified according to its American Petroleum Institute (API) gravity, viscosity, and density. Sorption tests performed with crude oil mixed with deionized water in a static or agitated system revealed maximum sorption capacities of the fibers in the range of 5.08–5.87 g g−1. The biosorbent based on eucalyptus fibers is a promising material for the cleaning of oil spills in water bodies as it is the most hydrophobic material. Sugarcane bagasse and bamboo gave good results for oil sorption applications in the absence of water, validating their use as well.