bluuebunny/crossref_metadata_2025 huggingface dataset:
Molecular docking study of potential phytochemicals and their effects on the complex of SARS-CoV2 spike protein and human ACE2
Authors: Basu Anamika , Sarkar Anasua , Maulik Ujjwal
Published: October 2020

Angiotensin converting enzyme 2 (ACE2) (EC:3.4.17.23) is a transmembrane protein which is considered as a receptor for spike protein binding of novel coronavirus (SARS-CoV2). Since no specific medication is available to treat COVID-19, designing of new drug is important and essential. In this regard, in silico method plays an important role, as it is rapid and cost effective compared to the trial and error methods using experimental studies. Natural products are safe and easily available to treat coronavirus affected patients, in the present alarming situation. In this paper five phytochemicals, which belong to flavonoid and anthraquinone subclass, have been selected as small molecules in molecular docking study of spike protein of SARS-CoV2 with its human receptor ACE2 molecule. Their molecular binding sites on spike protein bound structure with its receptor have been analyzed. From this analysis, hesperidin, emodin and chrysin are selected as competent natural products from both Indian and Chinese medicinal plants, to treat COVID-19. Among them, the phytochemical hesperidin can bind with ACE2 protein and bound structure of ACE2 protein and spike protein of SARS-CoV2 noncompetitively. The binding sites of ACE2 protein for spike protein and hesperidin, are located in different parts of ACE2 protein. Ligand spike protein causes conformational change in three-dimensional structure of protein ACE2, which is confirmed by molecular docking and molecular dynamics studies. This compound modulates the binding energy of bound structure of ACE2 and spike protein. This result indicates that due to presence of hesperidin, the bound structure of ACE2 and spike protein fragment becomes unstable. As a result, this natural product can impart antiviral activity in SARS CoV2 infection. The antiviral activity of these five natural compounds are further experimentally validated with QSAR study.
Effects of cLFchimera peptide on intestinal morphology, integrity, microbiota, and immune cells in broiler chickens challenged with necrotic enteritis
Authors: Daneshmand Ali , Kermanshahi Hassan , Sekhavati Mohammad Hadi , Javadmanesh Ali , Ahmadian Monireh , Alizadeh Marzieh , Aldawoodi Ahmed
Published: October 2020

Three hundred and sixty 1-day-old male broiler chicks were randomly allocated to 4 treatments of 6 replicates to evaluate the effects of cLFchimera, a recombinant antimicrobial peptide (AMP), on gut health attributes of broiler chickens under necrotic enteritis (NE) challenge. Treatments were as follows: (T1) unchallenged group fed with corn-soybean meal (CSM) without NE challenge and additives (NC); (T2) group fed with CSM and challenged with NE without any additives (PC); (T3) PC group supplemented with 20 mg cLFchimera/kg diet (AMP); (T4) PC group supplemented with 45 mg antibiotic (bacitracin methylene disalicylate)/kg diet (antibiotic). Birds were sampled for villi morphology, ileal microbiota, and jejunal gene expression of cytokines, tight junctions proteins, and mucin. Results showed that AMP ameliorated NE-related intestinal lesions, reduced mortality, and rehabilitated jejunal villi morphology in NE challenged birds. While the antibiotic non-selectively reduced the count of bacteria, AMP restored microflora balance in the ileum of challenged birds. cLFchimera regulated the expression of cytokines, junctional proteins, and mucin transcripts in the jejunum of NE challenged birds. In conclusion, cLFchimera can be a reliable candidate to substitute growth promoter antibiotics, while more research is required to unveil the exact mode of action of this synthetic peptide.
Contrasting surface warming of a marginal basin due to large-scale climatic patterns and local forcing
Authors: Krauzig Naomi , Falco Pierpaolo , Zambianchi Enrico
Published: October 2020

The Mediterranean Sea is one of the first regions where sea surface temperature (SST) increase was linked to greenhouse effects and global warming. Due to its sensitivity to climate variability and its high impact on local and remote climate conditions, much effort has been made to assess the SST variability in the Mediterranean as a whole. However, the Mediterranean is composed of several basins, each of which plays a different role in its conveyor belt’s function. This study focuses on the basin of the Tyrrhenian Sea which represents one of the crucial areas for deep mixing of the Mediterranean main water masses. Thirty-seven years (1982–2018) of satellite-derived data were used to investigate the SST variability in relation to large-scale and local forcing mechanisms. A significant warming trend of 0.034 ± 0.004 °C/year was found, which led to an average warming of 1.288 ± 0.129 °C over the considered period. The observed warming presents time-dependent spatial patterns as well as changes in the seasonal cycle. Our results highlight that the Tyrrhenian’s individual long-term surface variability has different characteristics than the Mediterranean as a whole and provide insight into the relative influence of large-scale teleconnection patterns and local air-sea interaction on this variability.
Loss of skeletal muscle mass during palliative chemotherapy is a poor prognostic factor in patients with advanced gastric cancer
Authors: Park Song Ee , Choi Jin Hwa , Park Jae Yong , Kim Beom Jin , Kim Jae Gyu , Kim Jong Won , Park Joong-Min , Chi Kyong-Choun , Hwang In Gyu
Published: October 2020

Cancer causes muscle mass loss, which is associated with a poor prognosis. Chemotherapy may also reduce muscle mass. We investigated skeletal muscle mass change during palliative chemotherapy for advanced gastric cancer (AGC) and its association with treatment outcomes. We retrospectively reviewed 111 consecutive AGC patients who underwent first-line palliative chemotherapy. Skeletal muscle area was measured before and after chemotherapy at the third lumbar vertebra level using computed tomography scans. We compared skeletal muscle index (SMI), body mass index (BMI), and body weight changes to chemotherapy response and survival. The 80 male and 31 female patients’ median age was 65 (range 31–87) years, and 46.8% had sarcopenia at baseline. Median pre-chemotherapy to post-chemotherapy SMI, BMI, and body weight decreases were − 4.5 cm2/m2 (− 11.3%) (P < 0.001); − 0.7 kg/m2 (− 3.2%) (P < 0.001); and − 2.0 kg (− 3.5%) (P < 0.001), respectively. Median SMI decreases for patients with objective response, stable disease, and disease progression were − 4.0 cm2/m2 (range − 20.1 ~ 9.5); − 4.5 cm2/m2 (range − 19.8 ~ 0.8); and − 3.8 cm2/m2 (range: − 17.6 ~ 0.1), respectively. Response to chemotherapy was not associated with SMI decrease (P = 0.463). In multivariable analysis, sarcopenia at baseline (HR 1.681; 95% CI 1.083–2.609, P = 0.021), decreased SMI (HR 1.620; 95% CI 1.041–2.520; P = 0.032) were significant poor prognostic factors for survival. Skeletal muscle mass decreased significantly during chemotherapy in AGC patients, but was not associated with chemotherapy response. Decreased SMI was a poor prognostic factor in AGC patients during first-line palliative chemotherapy.
Metabolomic and transcriptomic analyses reveal the regulation of pigmentation in the purple variety of Dendrobium officinale
Authors: Zhan Xinqiao , Qi Jufeng , Zhou Bin , Mao Bizeng
Published: October 2020

We performed an integrated analysis of the transcriptome and metabolome from purple (Pr) and normal cultivated varieties (CK) of Dendrobium officinale to gain insights into the regulatory networks associated with phenylpropanoid metabolism and to identify the key regulatory genes of pigmentation. Metabolite and transcript profiling were conducted by ultra-performance liquid chromatography electrospray tandem mass spectrometry (UPLC-ESI-MS/MS) and RNA sequencing. Pr had more flavonoids in the stem than did CK. Metabolome analyses showed that 148 differential metabolites are involved in the biosynthesis of phenylpropanoids, amino acids, purines, and organic acids. Among them, the delphinidin and quercetin derivatives were significantly higher in Pr. A total of 4927 differentially expressed genes (DEGs) were significantly enriched (p ≤ 0.01) in 50 Gene Ontology (GO) terms. Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analyses revealed significantly enriched phenylpropanoid biosynthesis and phytohormone signal transduction in Pr versus CK. The expression levels of flavanone 3-hydroxylase (F3H) and leucoanthocyanidin dioxygenase (LDOX) affected the flux of dihydroflavonol, which led to a color change in Pr. Moreover, DEG enrichment and metabolite analyses reflected flavonoid accumulation in Pr related to brassinosteroid (BR) and auxin metabolism. The results of this study elucidate phenylpropanoid biosynthesis in D. officinale.
Education in early life markedly reduces the probability of cognitive impairment in later life in Colombia
Authors: O’Donovan Gary , Hamer Mark , Sarmiento Olga L. , Hessel Philipp
Published: October 2020

The objective of this study was to investigate associations between education in early life and cognitive impairment in later life in Colombia. Participants were community-dwelling adults aged 60 years or older from the National Study of Health, Wellbeing and Ageing. Trained interviewers administered a shorter version of the mini-mental state examination. Cognitive impairment was defined as the lowest tertile in the main analysis and as a score of 12 or less out of 19 in the sensitivity analysis. Logistic regression models were adjusted for education, other early life characteristics, and later life characteristics. The prevalence of cognitive impairment was 17.93% in the main analysis (n = 16,505). Compared with participants with no education, the fully adjusted odds ratio for cognitive impairment was 0.57 (95% confidence interval: 0.52, 0.63) in those with some primary education and 0.29 (95% confidence interval: 0.25, 0.34) in those with some secondary education or more. The population attributable fraction for education suggests that at least 10% of cases of cognitive impairment would be eliminated if all children received an education. Similar results were observed in the sensitivity analysis (n = 20,174). This study suggests that education in early life markedly reduces the probability of cognitive impairment in late life in Colombia.
Author Correction: Sequence specificity analysis of the SETD2 protein lysine methyltransferase and discovery of a SETD2 super-substrate
Authors: Schuhmacher Maren Kirstin , Beldar Serap , Khella Mina S. , Bröhm Alexander , Ludwig Jan , Tempel Wolfram , Weirich Sara , Min Jinrong , Jeltsch Albert
Published: October 2020

An amendment to this paper has been published and can be accessed via a link at the top of the paper.
Highly conductive VC embedded in carbon matrix as effective trapper and catalyst for Li–S batteries
Authors: Wei Benben , Shang Chaoqun , Wang Xin , Zhou Guofu
Published: October 2020

VC has high electrical conductivity (1.6 × 104 S cm−1) and a strong catalytic effect on sulfur species, enabling realization of Li–S batteries with enhanced redox kinetics.
Recent developments in biomolecule-based nanoencapsulation systems for antimicrobial delivery and biofilm disruption
Authors: Vidallon Mark Louis P. , Teo Boon Mian
Published: October 2020

Biomolecules are very attractive nanomaterial components, generally, due to their biocompatibility, biodegradability, abundance, renewability, and sustainability, as compared to other resources for nanoparticle-based delivery systems.
Laser-induced phenylation reaction to prepare semiconducting single-walled carbon nanotube arrays
Authors: Wang Ying , Wang Jiacheng , Ding Chao , Zhang Hongjie , Du Ran , Zhang Shuchen , Qian Jinjie , Hu Yue , Huang Shaoming
Published: October 2020

A brand-new approach is proposed to efficiently produce s-SWNT arrays by implementing a phenylation reaction on as-grown aligned SWNT arrays. Electrical measurement indicates that the percentage of s-SWNTs in the functionalized arrays could be higher than 97.8% after phenylation.
A Z-type PGeP pincer germylene ligand in a T-shaped palladium(0) complex
Authors: Cabeza Javier A. , García-Álvarez Pablo , Laglera-Gándara Carlos J. , Pérez-Carreño Enrique
Published: October 2020

An unusual T-shaped palladium(0) complex having a σ-acceptor (Z-type) germylene scaffold has been prepared from a dipyrromethane-based PGeP germylene.
Time-dependent quantum mechanical wave packet dynamics
Authors: Sathyamurthy Narayanasami , Mahapatra Susanta
Published: October 2020

Starting from a model study of the collinear (H, H2) exchange reaction in 1959, the time-dependent quantum mechanical wave packet (TDQMWP) method has come a long way in dealing with systems as large as Cl + CH4.
Chemical and electronic structures of cobalt oxynitride films deposited by NH3vs. N2 plasma: theory vs. experiment
Authors: Osonkie Adaeze , Lee Veronica , Oyelade Adeola , Mrozek-McCourt Maximillian , Chukwunenye Precious , Golden Teresa D. , Cundari Thomas R. , Kelber Jeffry A.
Published: October 2020

The chemical structures of Co oxynitrides – in particular, interactions among N and O atoms bonded to the same cobalt – are of great importance for an array of catalytic and materials applications.
Non-equilibrium steady state conductivity in cyclo[18]carbon and its boron nitride analogue
Authors: Raeber Alexandra E. , Mazziotti David A.
Published: October 2020

A ring-shaped carbon allotrope was recently synthesized for the first time, reinvigorating theoretical interest in this class of molecules.
Ag–CoO nanocomposites for gas-phase oxidation of alcohols to aldehydes and ketones: intensified O2 activation at Ag–CoO interfacial sites
Authors: Liu Kun , Zhao Yichen , Wang Jiale , Xue Qingsong , Zhao Guofeng
Published: October 2020

The fabrication of qualified catalysts is a key issue to implement gas-phase aerobic alcohol oxidation, but necessarily requires understanding the structures of catalytic active sites and the supply of active oxygen species.
Modulating the optical and magnetic properties of geometrically frustrated ZnV2O4 by the introduction of indium (nonmagnetic ions), iron, and chromium (magnetic ions)
Authors: Shrivastava Vipul , Nagarajan Rajamani
Published: October 2020

The current study is aimed at understanding the effects of diluting the magnetic properties of a geometrically frustrated normal spinel, ZnV2O4, with the incorporation of nonmagnetic In3+ in place of V3+.
Functionalised phosphonate ester supported lanthanide (Ln = La, Nd, Dy, Er) complexes
Authors: Koehne Ingo , Lik Artur , Gerstel Miriam , Bruhn Clemens , Reithmaier Johann Peter , Benyoucef Mohamed , Pietschnig Rudolf
Published: October 2020

A series of electronically diverse phosphonate ester ligands is synthesized and coordinated to La, Nd, Dy and Er ions for which their luminescence properties in the visible and NIR spectral regions are investigated.
A polymorphic pentiptycene-containing gold(i) isocyanide complex: solvent- and conformation-dependent supramolecular luminescence
Authors: Hsu Ying-Feng , Chen Ssu-Ying , Maity Subhendu , Liu Yi-Hung , Peng Shie-Ming , Yang Jye-Shane
Published: October 2020

A pentiptycene-containing Au(i) complex reveals the supramolecular factors behind the luminescence and displays solvent-dependent aggregation-induced emission and luminescence vapochromism and mechanochromism.
In situ controlled synthesis of porous Fe–N–C materials from oily sludge by chlorinating calcination and their novel application in supercapacitors
Authors: Zhou Hanfeng , Deng Zhibo , Liu Tianbao , Liu Tao , Zhang Lijuan , Su Xintai , Lin Zhang
Published: October 2020

Highlights: 1. A novel method was used to fabricate porous Fe–N–C materials from the oily sludge with excellent supercapacitors' performance. 2. The formation mechanism of porous Fe–N–C materials was studied systematically.
The impact of probiotic supplementation on metabolic health in healthy women of reproductive age: a systematic review
Authors: Byrne David F. , Geraghty Aisling A. , Yelverton Cara A. , Murphy Eileen F. , Van Sinderen Douwe , Cotter Paul D. , McAuliffe Fionnuala M.
Published: October 2020

Products containing probiotics are targeted at healthy or at-risk individuals as a preventative measure to minimise disease risk.
Luminescent molecular switches based on dicationic P-doped polycyclic aromatic hydrocarbons
Authors: Delouche Thomas , Vacher Antoine , Roisnel Thierry , Cordier Marie , Audibert Jean-Frederic , Le Guennic Boris , Miomandre Fabien , Jacquemin Denis , Hissler Muriel , Bouit Pierre-Antoine
Published: October 2020

We report the efficient synthesis cationic P-doped Polycyclic Aromatic Hydrocarbons showing electrofluorochromic properties.
Short-range amorphous carbon nanosheets for oxygen reduction electrocatalysis
Authors: Li Qingyu , Kong Dingding , Zhao Xinyi , Cai Yezheng , Ma Zhaoling , Huang Youguo , Wang Hongqiang
Published: October 2020

Selectively creating active sites that can work well in different media as much as possible remains an open challenge for the widespread application of sustainable metal air batteries and fuel cells.
Facile design of a dextran derived polyurethane hydrogel and metallopolymer: a sustainable approach for elimination of organic dyes and reduction of nitrophenols
Authors: Das Manita , Yadav Monika , Shukla Falguni , Ansari Sagufa , Jadeja R. N. , Thakore Sonal
Published: October 2020

This work reports a sustainable approach for fabrication of a highly cost-effective and operation-convenient adsorbent derived from dextran and its valorization to a metallopolymer photocatalyst.
Green synthesis of ZnO–Co3O4 nanocomposite using facile foliar fuel and investigation of its electrochemical behaviour for supercapacitors
Authors: Shaheen Irum , Ahmad Khuram Shahzad , Zequine Camila , Gupta Ram K. , Thomas Andrew G. , Malik Mohammad Azad
Published: October 2020

Currently, the sustainable fabrication of supercapacitors with enhanced properties is one of the significant research hotspots.
Fabrication of a Z-scheme MoS2/CuO heterojunction for enhanced 2-mercaptobenzothiazole degradation activity and mechanism insight
Authors: Wang Yunqi , Tang Xu , Liu Zhixiang , Liu Zhi , Yan Yongsheng , Yang Boting , Zhu Zhi
Published: October 2020

A Z-scheme MoS2/CuO photocatalyst is successfully developed using a hydrothermal and calcination method, which has excellent activity (96%) in the degradation of 2-mercaptobenzothiazole (MBT) under visible light irradiation.
Structure, photoluminescence, and magnetic properties of a Mn(ii)-based metal–organic framework
Authors: Kim Hyojin , Eom Sunhwi , Park Sora , Kang Dong Won , Wang Mengmeng , Kim Youngseo , Park Sungnam , Shi Wei , Hong Chang Seop
Published: October 2020

Fluorescence of a three-dimensional Mn-based framework compound is completely quenched by nitroaromatic compounds and Cu2+ ions. Spin canting is operative in this Mn(ii) system, resulting from the magnetic anisotropy of the Mn(ii) ion in a low-symmetry trigonal bipyramid.
Palladium-catalyzed C-glycosylation and annulation of o-alkynylanilines with 1-iodoglycals: convenient access to 3-indolyl-C-glycosides
Authors: Liu Jianchao , Xiao Xiao , Han Puren , Zhou Huiwen , Yin Qi-Shuang , Sun Jian-Song
Published: October 2020

An efficient and practical approach for the synthesis of 3-indolyl-C-glycosides through a palladium-catalyzed annulation/C-glycosylation sequence of o-alkynylanilines has been developed.
Sponge-like NiCo2S4 nanosheets supported on nickel foam as high-performance electrode materials for asymmetric supercapacitors
Authors: Ren Fuyong , Ji Yajun , Tan Shufen , Chen Fei
Published: October 2020

Herein, binder-free sponge-like NiCo2S4 nanosheets supported on Ni foam with ultra-high mass loading were synthesized via a facile one-step hydrothermal route.
Electrochemical one-pot synthesis of five-membered azaheterocycles via [4 + 1] cyclization
Authors: Wang Qiang , Wang Xincan , Liu Qiang , Xie Guanqun , Ding Shujiang , Wang Xiaoxia , Fan Hongbo
Published: October 2020

Five-membered N-heterocycles, such as oxadiazoles, thiadiazoles, oxazolines and imidazoles, have been prepared via electrochemical oxidation/[4 + 1] cyclization/dehydrogenative aromatization in one pot from readily available materials.
Industrial synthesis of reactive silicones: reaction mechanisms and processes
Authors: Köhler Theresia , Gutacker Andrea , Mejía Esteban
Published: October 2020

Silicones are used in many applications, from consumer products to medicinal and electronic devices. In this review we describe the most relevant reactions and industrial processes to furnish them, focusing specially on OH-terminated polysiloxanes.
Synthesis of benzo[4,5]imidazo[1,2-a]quinoxalines by I2-mediated sp3 C–H amination
Authors: Chen Wenjun , Du Yangxu , Wang Manman , Fang Yingchao , Yu Wenquan , Chang Junbiao
Published: October 2020

Benzo[4,5]imidazo[1,2-a]quinoxalines were synthesized by I2-mediated sp3 C–H amination under transition-metal free conditions in an efficient and scalable fashion.
RegioselectiveN1- andN2-heterocycloalkylation ofN1-sulfonyl-1,2,3-triazoles
Authors: Luo Han , Tang Zongyuan , Wang Tao , Tian Yi , Zhang Yuan , Li You , Li Shanshan , Gong Yiliang , Li Baosheng
Published: October 2020

A tuneable and visible-light-driven three-component reaction betweenN1-sulfonyl-1,2,3-triazoles, saturated heterocycles, andN-bromosuccinimide for regioselective synthesis ofN1- orN2-heterocycloalkylated 1,2,3-triazoles.
Retraction: Facile fabrication of water-dispersible AgInS2 quantum dots and mesoporous AgInS2 nanospheres with visible photoluminescence
Authors: Fisher Laura
Published: October 2020

Retraction of ‘Facile fabrication of water-dispersible AgInS2 quantum dots and mesoporous AgInS2 nanospheres with visible photoluminescence’ by Hui Jin et al., RSC Adv., 2015, 5, 68287–68292. DOI: 10.1039/C5RA11545K
Retraction: CuS nanocrystal@microgel nanocomposites for light-regulated release of dual-drugs and chemo-photothermal synergistic therapy in vitro
Authors: Fisher Laura
Published: October 2020

Retraction of ‘CuS nanocrystal@microgel nanocomposites for light-regulated release of dual-drugs and chemo-photothermal synergistic therapy in vitro’ by Jie Sun et al., RSC Adv., 2016, 6, 8722–8728. DOI: 10.1039/C5RA25870G
Perceiving the temperature coefficients of carbon-based perovskite solar cells
Authors: Bhandari Shubhranshu , Roy Anurag , Ghosh Aritra , Mallick Tapas Kumar , Sundaram Senthilarasu
Published: October 2020

Dual temperature coefficients characteristics are introduced for ambient carbon-based perovskite solar cell in the temperature window of 5 °C to 75 °C, utilising crystal growthviasolvent exchange preparation method.
Mild thermolytic solvolysis of technical lignins in polar organic solvents to a crude lignin oil
Authors: Kouris Panos D. , van Osch Dannie J. G. P. , Cremers Geert J. W. , Boot Michael D. , Hensen Emiel J. M.
Published: October 2020

Crude lignin oil, comprising solvent-soluble lignin oligomers, as a platform product for lignin valorization.
Fe-based non-noble metal catalysts with dual active sites of nanosized metal carbide and single-atomic species for oxygen reduction reaction
Authors: Kang Gil-Seong , Jang Jue-Hyuk , Son Su-Young , Lee Cheol-Ho , Lee Youn-Ki , Lee Doh C. , Yoo Sung Jong , Lee Sungho , Joh Han-Ik
Published: October 2020

For increasing the active metal sites densities on the M–N–C catalyst the facile strategy was presented through the use of dual active sites such as single atomic Fe–Nx species and nanosized Fe3C with ∼2 nm.
The science of uncertainty
Authors: Fuchs Wightman Federico
Published: October 2020

The disruption caused by the coronavirus pandemic has now affected most aspects of life for an immense proportion of the world. From health to economics, jobs, moods, routines and communication, everything has been touched by a tiny 200 nanometer particle consisting of only a single piece of RNA and its envelope. Among these changes, science has acquired an unprecedented level of attention from outside its own community. Those who might have never even heard the words “genetic material”, became suddenly eager to learn about viruses, the immune system and vaccine development. Nevertheless, being in the loop does not come free of responsibility or criticism, and we now encounter the need to put this new found interaction between scientists and the general public into perspective.
MUSE observations of comet 67P/Churyumov-Gerasimenko
Authors: Opitom C. , Guilbert-Lepoutre A. , Besse S. , Yang B. , Snodgrass C.
Published: October 2020

Aims. Observations of comet 67P/Churyumov-Gerasimenko were performed with MUSE at large heliocentric distances post-perihelion between 3 and 7 March 2016. These observations are part of a simultaneous ground-based campaign aimed at providing broad-scale information about comet 67P to complement the ESA/Rosetta mission.

Methods. We obtained a total of 38 datacubes over five nights. We took advantage of the integral field unit nature of the instrument to carry out a simultaneous study of the spectrum of 67P’s dust and its spatial distribution in the coma. We also looked for evidence of gas emission in the coma.

Results. We produced a high-quality spectrum of the dust coma over the optical range that could be used as a reference for future comet observations with this instrument. The slope of the dust reflectivity is of 10%∕100 nm over the 480–900 nm interval, with a shallower slope towards redder wavelengths. We used the Afρ to quantify the dust production and measure values of 65 ± 4 cm, 75 ± 4 cm, and 82 ± 4 cm in the V, R, and I bands, respectively. We detected several jets in the coma as well as the dust trail. Finally, using a novel method combining spectral and spatial information, we detected the forbidden oxygen emission line at 630 nm. Using this line, we derived a water production rate of 1.5 ± 0.6 × 1026 molec. s−1, assuming all oxygen atoms come from the photo-dissociation of water.
Activity–rotation in the dM4 star Gl 729
Authors: Ibañez Bustos R. V. , Buccino A. P. , Messina S. , Lanza A. F. , Mauas P. J. D.
Published: October 2020

Aims. Recently, new debates about the role of layers of strong shear have emerged in stellar dynamo theory. Further information on the long-term magnetic activity of fully convective stars could help determine whether their underlying dynamo could sustain activity cycles similar to the solar one.

Methods. We performed a thorough study of the short- and long-term magnetic activity of the young active dM4 star Gl 729. First, we analyzed long-cadence K2 photometry to characterize its transient events (e.g., flares) and global and surface differential rotation. Then, from the Mount Wilson S-indexes derived from CASLEO spectra and other public observations, we analyzed its long-term activity between 1998 and 2020 with four different time-domain techniques to detect cyclic patterns. Finally, we explored the chromospheric activity at different heights with simultaneous measurements of the Hα and the Na I D indexes, and we analyzed their relations with the S-Index.

Results. We found that the cumulative flare frequency follows a power-law distribution with slope ~−0.73 for the range 1032–1034 erg. We obtained Prot = (2.848 ± 0.001) days, and we found no evidence of differential rotation. We also found that this young active star presents a long-term activity cycle with a length of about 4 yr; there is less significant evidence of a shorter cycle of 0.8 yr. The star also shows a broad activity minimum between 1998 and 2004. We found a correlation between the S index, on the one hand, and the Hα the Na I D indexes, on the other hand, although the saturation level of these last two indexes is not observed in the Ca lines.

Conclusions. Because the maximum-entropy spot model does not reflect migration between active longitudes, this activity cycle cannot be explained by a solar-type dynamo. It is probably caused by an α2-dynamo.
In schwierigen Fällen
Authors: Jung Carsten
Published: October 2020

Moderate Entgiftungsmethoden führen nicht immer zum Ziel – eine intensive Entgiftungstherapie kann in schwierigen Fällen helfen. Vor einer Entgiftungstherapie sollten zunächst der Vergiftungszustand und die Entgiftungsleistung ermittelt werden. Bei einer Entgiftung sollte die anatomisch chronologische Reihenfolge eingehalten werden, vor allem um Reintoxikationen zu vermeiden.
Anreiz für Arbeitnehmer
Authors: Dornbusch Hans-Ludwig
Published: October 2020

Heilpraktiker, die Mitarbeiter beschäftigen, können die Arbeitgeberattraktivität durch vermögenswirksame Leistungen steigern. Als Arbeitgeber kann, aber muss sich der Heilpraktiker nicht an der Vermögensbildung seiner Arbeitnehmer beteiligen. Arbeitnehmer-Sparzulagen für die Anlage vermögenswirksamer Leistungen sind an Einkommensgrenzen gekoppelt, steuerfreie Vermögensbeteiligungen nicht.
Recent Advances in Photoacid Catalysis for Organic Synthesis
Authors: Badillo Joseph J. , Saway Jason , Salem Zena M.
Published: October 2020

Photoacids are molecules that become more acidic upon the absorption of light. This short review highlights recent advances in the use of photoacids as catalysts for organic synthesis. Photoacid-catalyzed­ transformations discussed herein include: Protonation, glycosylation, acetalization, and arylation reactions.

1 Introduction

2 Protonation: Excited-State Proton Transfer (ESPT)

3 Glycosylation

4 Acetalization

5 Friedel–Crafts Arylation

6 Additional C–C and C–S Bond-Forming Reactions

7 Conclusion
A Model to Predict Vaginal Delivery and Maternal and Neonatal Morbidity in Low-Risk Nulliparous Patients at Term
Authors: Costantine Maged M. , Sandoval Grecio , Grobman William A. , Bailit Jennifer L. , Reddy Uma M. , Wapner Ronald J. , Varner Michael W. , Thorp John M. , Caritis Steve N. , Prasad Mona , Tita Alan T.N. , Sorokin Yoram , Rouse Dwight J. , Blackwell Sean C. , Tolosa Jorge E. ,   for the Eunice Kennedy Shriver National Institute of Child Health Human Development Maternal-Fetal Medicine Units Network, Bethesda, MD
Published: October 2020

Objective This study aimed to develop and validate a model to predict the probability of vaginal delivery (VD) in low-risk term nulliparous patients, and to determine whether it can predict the risk of severe maternal and neonatal morbidity.

Methods Secondary analysis of an obstetric cohort of patients and their neonates born in 25 hospitals across the United States (n = 115,502). Trained and certified research personnel abstracted the maternal and neonatal records. Nulliparous patients with singleton, nonanomalous vertex fetuses, admitted with an intent for VD ≥ 37 weeks were included in this analysis. Patients in active labor (cervical exam > 5 cm), those with prior cesarean and other comorbidities were excluded. Eligible patients were randomly divided into a training and test sets. Based on the training set, and using factors available at the time of admission for delivery, we developed and validated a logistic regression model to predict the probability of VD, and then estimated the prevalences of severe morbidity according to the predicted probability of VD.

Results A total of 19,611 patients were included. Based on the training set (n = 9,739), a logistic regression model was developed that included maternal age, body mass index (BMI), cervical dilatation, and gestational age on admission. The model was internally validated on the test set (n = 9,872 patients) and yielded a receiver operating characteristic-area under the curve (ROC-AUC) of 0.71 (95% confidence interval [CI]: 0.70–0.72). Based on a subset of 18,803 patients with calculated predicted probabilities, we demonstrated that the prevalences of severe morbidity decreased as the predicted probability of VD increased (p < 0.01).

Conclusion In a large cohort of low-risk nulliparous patients in early labor or undergoing induction of labor, at term with singleton gestations, we developed and validated a model to calculate the probability of VD, and maternal and neonatal morbidity. If externally validated, this calculator may be clinically useful in helping to direct level of care, staffing, and adjustment for case-mix among various systems.

Key Points
Noninvasive High-Frequency Oscillatory Ventilation: A Retrospective Chart Review
Authors: Ali Yaser A.H. , Seshia Mary M. , Ali Ebtihal , Alvaro Ruben
Published: October 2020

Objective This study aimed to review the feasibility of nasal high-frequency oscillatory ventilation (NHFOV) in preventing reintubation in preterm infants.

Study Design This is a retrospective cohort study of all premature newborn infants placed on NHFOV in a single-center neonatal intensive care unit.

Results Twenty-seven patients (birth weight: 765 ± 186 g, gestational age: 28 ± 2 weeks) were commenced on NHFOV on 32 occasions. NHFOV was used immediately postextubation as the primary mode of noninvasive ventilation (NIV; prophylaxis) in 10 of 32 occasions and as “rescue” (failure of NCPAP or biphasic CPAP) in 22 of 32 occasions. Treatment with NHFOV was successful in 22 occasions (69%) while on 10 occasions (31%) reintubation was required within 72 hours. In the rescue group, there was significant reduction in the mean (standard deviation [SD]) number of apneas (0.9 ± 1.07 vs. 0.3 ± 0.29, p < 0.005), but there were no significant changes in the PCO2 level (52 [ ±  9.8] vs. 52 [ ±  8.6] mm Hg, p = 0.8), or the FiO2 requirement (0.39 ± 0.19 vs. 0.33 ± 0.10, p = 0.055) before and after commencing NHFOV, respectively.

Conclusion The use of NHFOV is feasible as a prophylactic or rescue mode of NIV following extubation and was associated with decrease in the number of apneas without significant changes in PCO2 or oxygen requirements. A well-designed randomized control trial is needed to determine the indications, clinical outcomes, and safety of this treatment modality.

Key Points
Subnational constitutional courts and judicialization in Germany
Authors: Reutter Werner
Published: October 2020

This paper examines the contribution of German subnational constitutional courts to the judicialization of politics in the German states, known as Länder. This research goal entails three dimensions. First, I have to define and measure judicialization. To accomplish this task, I use an index recently developed by an international group of scholars of comparative politics. Second, based on major theoretical approaches, I identify possible causes that might give reasons for judicialization, namely institutional preconditions and preferences of justices. In a third step, I use a linear regression in order to test the theory empirically and find links between causes and effects of judicial decision-making in subnational constitutional courts. The findings confirm institutionalist approaches that contribute to explaining decision-making in German subnational constitutional courts.
Detecting community structure in signed and unsigned social networks by using weighted label propagation
Authors: Zarei Bagher , Meybodi Mohammad Reza , Masoumi Behrooz
Published: October 2020

Detecting community structure is one of the most important problems in analyzing complex networks such as technological, informational, biological, and social networks and has great importance in understanding the operation and organization of these networks. One of the significant properties of social networks is the communication intensity between the users, which has not received much attention so far. Most of the proposed methods for detecting community structure in social networks have only considered communications between users. In this paper, using MinHash and label propagation, an algorithm called weighted label propagation algorithm (WLPA) has been proposed to detect community structure in signed and unsigned social networks. WLPA takes into account the intensity of communications in addition to the communications. In WLPA, first, the similarity of all adjacent nodes is estimated by using MinHash. Then, each edge is assigned a weight equal to the estimated similarity of its end nodes. The weights assigned to the edges somehow indicate the intensity of communication between users. Finally, the community structure of the network is determined through the weighted label propagation. Experiments on the benchmark networks indicate that WLPA is efficient and effective for detecting community structure in both signed and unsigned social networks.
A radiofrequency voltage-controlled current source for quantum spin manipulation
Authors: Barker D. S. , Restelli A. , Fedchak J. A. , Scherschligt J. , Eckel S.
Published: October 2020

We present a wide-bandwidth, voltage-controlled current source that is easily integrated with radiofrequency magnetic field coils. Our design uses current feedback to compensate for the frequency-dependent impedance of a radiofrequency antenna. We are able to deliver peak currents greater than 100 mA over a 300 kHz to 54 MHz frequency span. The radiofrequency current source fits onto a printed circuit board smaller than 4 cm2 and consumes less than 1.3 W of power. It is suitable for use in deployable quantum sensors and nuclear magnetic resonance systems.
Ground state solution of Nehari–Pohožaev type for periodic quasilinear Schrödinger system
Authors: Chen Jianqing , Zhang Qian
Published: October 2020

This paper is concerned with a quasilinear Schrödinger system. By minimization under a convenient constraint and concentration-compactness lemma, we prove the existence of ground state solutions. Our result covers the case of α + β ∈ (2, 4), which seems to be the first result for a coupled quasilinear Schrödinger system in the periodic situation.
Analysis of balanced and unbalanced signal transmission lines and noise reduction technique for beam-current monitor in linear accelerators
Authors: Suwada Tsuyoshi
Published: October 2020

A signal transmission line and its characteristics were analyzed in detail for a beam-current monitor (CM) for long-pulsed electron beams. The monitor was based on a conventional current transformer, which comprised an induction coil wound around a ferrite core. The signal transmission and noise generation mechanism were analyzed by theoretical models based on balanced and unbalanced coaxial transmission circuits to effectively reduce noises superimposed on the beam-current signal waveform. The results of numerical analyses based on the theoretical models were in good agreement with those of an experiment for verification. It was found that the noise signals were generated by a high-power klystron operation and they were mode-transformed on the way to the transmission line. These results show that the locations of the grounded points in the transmission line were important. Based on a symmetrically configured three-line circuit theory, a new highly symmetrically configured coaxial transmission line is proposed to effectively suppress noises generated in CM. This report describes in detail the numerical and experimental analysis of a signal transmission line with coaxial cables for CM where the noise generation mechanism and its reduction technique are deeply involved.
Crack kinking in h-BN monolayer predicted by energy dissipation
Authors: Tian Hong , Pan Feng , Zhang Bin
Published: October 2020

Rapid crack propagation in a strip of a hexagonal boron nitride monolayer is studied by molecular dynamics. Crack kinking/branching takes place at high velocities under displacement loadings, accompanied by elastic waves dissipating the external supplied work besides the fresh surface energy. Cracks moving at a maximum velocity (∼74% of the Rayleigh wave velocity) do not branch immediately, which is governed by energy dissipation around the crack tip, instead, once the energy release rate (G) reaches a critical value of 19.75 J/m2 (∼5.9 times the surface energy density of 3.35 J/m2), kinking occurs, which shows that G could predict the onset of kinking/branching accurately. The dependences of G for crack initiation and branching on displacement-loading rate, strip size, and initial crack length are examined as well.
Manipulating the physical states of confined ibuprofen in SBA-15 based drug delivery systems obtained by solid-state loading: Impact of the loading degree
Authors: Malfait Benjamin , Correia Natália T. , Ciotonea Carmen , Dhainaut Jérémy , Dacquin Jean-Philippe , Royer Sébastien , Tabary Nicolas , Guinet Yannick , Hédoux Alain
Published: October 2020

Using the Milling-Assisted Loading (MAL) solid-state method for loading a poorly water-soluble drug (ibuprofen, IBP) within the SBA-15 matrix has given the opportunity to manipulate the physical state of drugs for optimizing bioavailability. The MAL method makes it easy to control and analyze the influence of the degree of loading on the physical state of IBP inside the SBA-15 matrix with an average pore diameter of 9.4 nm. It was found that the density of IBP molecules in an average pore size has a direct influence on both the glass transition and the mechanism of crystallization. Detailed analyzes of the crystallite distribution and melting by Raman mapping, x-ray diffraction, and differential scanning calorimetry have shown that the crystals are localized in the core of the channel and surrounded by a liquid monolayer. The results of these complementary investigations have been used for determining the relevant parameters (related to the SBA-15 matrix and to the IBP molecule) and the nature of the physical state of the confined matter.
Helium and oxygen excited states densities in a He-air RF-driven atmospheric pressure plasma jet
Authors: Petrova Tz. B. , Boris D. R. , Hinshelwood M. , Johnson M. J. , Gillman E. D. , Walton S. G.
Published: October 2020

The volumetric photon emission from a pulsed, RF-driven atmospheric pressure plasma jet was monitored from ultraviolet to the near infrared part of the spectrum. When a small admixture of dry air, as low as ∼0.01%, is added to the helium flow, the helium line intensities decrease, while those of oxygen increase dramatically. To understand the emission trends, a non-equilibrium, collisional-radiative model is developed to estimate He and O excited state densities as a function of relative air concentration. The model is based on a numerical solution of the electron Boltzmann equation for the electron energy distribution function self-consistently coupled to the balance equations for helium and air species. The spectral analyses reveal a good agreement between experiments and modeling, with the latter indicating that a complex interplay between electron kinetics and plasma chemistry is responsible for the substantial changes in emission profiles when He is diluted with a small amount of air.
Wigner functions in optoelectronics: Wave-packet phase-space Monte Carlo solver for waveguide-ring coupling
Authors: Welland I. , Ferry D. K.
Published: October 2020

Quantum metrology, computing, and sensing are areas generating great interest in photonic devices. Quantum effects in photonic semiconductor devices are, therefore, an area of increasing interest. For short time scales, transient behaviors, and localized interactions, quantum transport solvers are needed to accurately model such behavior. Here, we employ a novel approach to solving the photon quantum Boltzmann equation utilizing a technique similar to particle Monte Carlo for acquiring the photon Wigner function, demonstrating its effectiveness at modeling quantum effects such as entanglement arising from the coupling of a waveguide to a ring resonator.
Nanosecond carrier lifetimes in solution-processed enargite (Cu3AsS4) thin films
Authors: McClary Scott A. , Taheri Mohammad M. , Blach Daria D. , Pradhan Apurva A. , Li Siming , Huang Libai , Baxter Jason B. , Agrawal Rakesh
Published: October 2020

Enargite (ENG) Cu3AsS4 is a promising material for photovoltaic applications due to its constituent earth abundant elements of differing ionic radii, ideal predicted optoelectronic properties, and demonstrated use in a working thin-film solar cell. However, little is known about ENG's defect properties; such knowledge is necessary to assess its potential for future use in high-efficiency devices. One indicator of a material's quality is its photogenerated carrier lifetime, which can be related to its bulk defect properties. Here, we use a combination of time-resolved terahertz spectroscopy and time-resolved photoluminescence to assess carrier dynamics in ENG thin films processed from nanoparticle precursors. The Shockley–Read–Hall (SRH) lifetimes are on the multi-nanosecond scale, which exceed those reported in more mature systems and represent promising values for a candidate photovoltaic material. These results suggest that ENG is worthy of further research and development effort with an eye toward future photovoltaic applications.
Achieving low elastic moduli of bcc Ti–V alloys in vicinity of mechanical instability
Authors: Skripnyak N. V. , Tasnádi F. , Simak S. I. , Ponomareva A. V. , Löfstrand J. , Berastegui P. , Jansson U. , Abrikosov I. A.
Published: October 2020

Body centered cubic (bcc) Ti-based alloys are of interest for multiple technological applications ranging from aerospace technology to biomedicine. However, these alloys are usually unstable at low temperatures. Indeed, the calculated elastic modulus C′ of bcc Ti–V alloys with low V concentrations is negative at 0 K temperature, indicating their mechanical instability. Here, we investigate elastic moduli of the Ti–V system in the vicinity of mechanical instability theoretically and experimentally. Our calculations predict that mechanical stabilization of bcc Ti–V alloys, which is governed by the hardening of C′, is possible at as low V concentration as 18 at. %. We synthesize single-phase bcc alloys with as little as 22 at. % of V with low values of Young’s modulus. Moreover, we predict strong concentration dependence of anisotropy of Young’s modulus in these alloys that can also be used in tuning the alloy composition to design materials for specific applications.
Envelope solitons and rogue waves in Jupiter's magnetosphere
Authors: Dasgupta Chitrita , Maitra Sarit
Published: October 2020

Considering a system of positively charged different sizes of dust grains which interacts with streaming electrons and ions, modulational instability (MI) together with the formation of envelope solitons and rogue waves are studied in Jupiter's middle magnetosphere. A nonlinear Schrödinger equation (NLSE) is derived and three distinct wave modes are observed among which the slowest mode is significantly affected by power law dust size distribution (DSD). For this mode, DSD enhances the MI growth rate in the unstable domain. The effects of densities of streaming electron and ion beams on the instability and different characteristics of the envelope solitons are investigated. How the number densities of electron and ion beams influence the spatiotemporal evolution of the associated rogue waves are also discussed.
Effect of 1 at. % Cu addition on the soft magnetic properties of FeSiBPC amorphous/nanocrystalline alloys
Authors: Jiang Tianhao , Zhao Min , Xiang Qingchun , Ren Yinglei , Li Qingfeng , Qiu Keqiang
Published: October 2020

The effect of 1 at. % Cu addition and annealing temperatures on the soft magnetic properties of Fe81B13P3Si2C1 amorphous ribbons was investigated in this paper. The results show that both Fe81B13P3Si2C1 and (Fe81B13P3Si2C1)0.99Cu1 amorphous/nanocrystalline alloys possess excellent soft magnetic properties. Minor Cu addition can enlarge the temperature interval between first and second crystalline temperatures from 48 K to 112 K, enlarging the processing window and increasing the thermal stability of the amorphous alloy. The annealed Fe81B13P3Si2C1 amorphous/nanocrystalline alloy exhibits saturation flux densities (Bs) on the order of 1.69 T and coercivities (Hc) of 14.6 A/m, and the annealed (Fe81B13P3Si2C1)0.99Cu1 alloy shows a high Bs value of up to 1.92 T and Hc of 11.6 A/m. The soft magnetic properties were discussed in terms of microstructure and magnetic domain observation.