bluuebunny/crossref_metadata_2025 huggingface dataset:
Determination of thresholds for minimally important difference and clinically important response on the functional outcomes of sleep questionnaire short version in adults with narcolepsy or obstructive sleep apnea
Authors: Weaver Terri E. , Menno Diane M. , Bron Morgan , Crosby Ross D. , Morris Susan , Mathias Susan D.
Published: January 2021

Purpose

This study estimated thresholds for clinically important responses and minimally important differences for two indicators of improvement for the 10-item version of the functional outcomes of sleep questionnaire (FOSQ-10).

Methods

Participants with excessive daytime sleepiness with narcolepsy or obstructive sleep apnea received 12 weeks of solriamfetol treatment. Participants completed the FOSQ-10 and other patient-reported outcome measures, including the single-item patient global impression of change (PGI-C) assessment. Clinicians completed the single-item clinician global impression of change (CGI-C) for each participant. Data from the two studies were analyzed separately, both without regard to treatment assignment. In total, 690 participants (47% female, mean age 48 years, 77% Caucasian, 91% from North America) were enrolled. Two clinically important changes, defined as a minimally important difference and a clinically important response, were determined using distribution and anchor-based analyses. A receiver operating characteristic analysis was used to determine the optimal FOSQ-10 change threshold.

Results

Spearman correlations between change in FOSQ-10 scores and PGI-C and CGI-C were − 0.57 and − 0.49 for participants with narcolepsy and − 0.42 and − 0.37 for participants with obstructive sleep apnea. Receiver operating characteristic analysis suggested minimally important difference and clinically important response estimates of 1.7 and 2.5 and 1.8 and 2.2 points in narcolepsy and obstructive sleep apnea, respectively.

Conclusions

Minimally important difference and clinically important response estimates for the FOSQ-10 for adults with excessive daytime sleepiness in narcolepsy or obstructive sleep apnea will be helpful for interpreting changes over time and defining a clinical responder.

ClinicalTrials.gov identifiers

NCT02348593 (first submitted January 15, 2015) and NCT02348606 (first submitted January 15, 2015)
Mapping the Role of Instructors in Canadian Post-Secondary Student Mental Health Support Systems
Authors: DiPlacito-DeRango Maria Lucia
Published: January 2021

Using Recognize, Render, and Redirect (RRR) (Di Placito-De Rango, International Journal of Mental Health and Addiction 16:284–290, 2018) as a framing organizational model, this study engaged in online document analysis to (a) locate the instructor’s position within student mental health support frameworks across Canadian colleges and universities, and (b) understand how their role is exactly defined and described. The role of instructors within student mental health support systems was detailed in 20 Canadian post-secondary institutions. Strategies to recognize, render, and redirect students were observed in most frameworks. For example, 45% of college and university support frameworks featured instructors engaging in compassionate narrative exchanges with students, which included instructors listening to student narratives with concern, no judgement, anti-discriminatory demeanor, and minimal interruption. Post-secondary institutions are urged to continue clearly defining and updating the role of instructors in post-secondary student mental health support frameworks.
Influence of Pre-strain on Very-Low-Cycle Stress–Strain Response and Springback Behavior
Authors: Barienti Khemais , Klein Martin , Wackenrohr Steffen , Herbst Sebastian , Nürnberger Florian , Maier Hans Jürgen
Published: January 2021

The influence of pre-strain on the very-low-cycle loading behavior as occurring, for example during roller leveling of sheet metals, is not yet fully understood. A key factor in this context is the stiffness of the material and its changes upon processing. To study the general mechanical property changes during low-cycle loading with small amplitudes for a wide variety of metals, sheet samples of mild steel DC01, pure copper CU-DHP and α-titanium are subjected to low-cycle tension–compression tests. The general influences of pre-strain and the applied strain amplitude are investigated regarding material hardening and changes in the elastic properties. It is shown that all tested materials feature changes in the Bauschinger behavior during cycling. The apparent elastic modulus of the materials decreases with increasing accumulated plastic strain, and the evolution depends on the strain amplitude and the pre-strain. For all three materials, changes in technical springback are present and depend on the loading history.
Prediction model of moisture content of dead fine fuel in forest plantations on Maoer Mountain, Northeast China
Authors: Masinda Maombi Mbusa , Li Fei , Liu Qi , Sun Long , Hu Tongxin
Published: January 2021

Preventing and suppressing forest fires is one of the main tasks of forestry agencies to reduce resource loss and requires a thorough understanding of the importance of factors affecting their occurrence. This study was carried out in forest plantations on Maoer Mountain in order to develop models for predicting the moisture content of dead fine fuel using meteorological and soil variables. Models by Nelson (Can J For Res 14:597–600, 1984) and Van Wagner and Pickett (Can For Service 33, 1985) describing the equilibrium moisture content as a function of relative humidity and temperature were evaluated. A random forest and generalized additive models were built to select the most important meteorological variables affecting fuel moisture content. Nelson's (Can J For Res 14:597–600, 1984) model was accurate for Pinus koraiensis, Pinus sylvestris, Larix gmelinii and mixed Larix gmelinii—Ulmus propinqua fuels. The random forest model showed that temperature and relative humidity were the most important factors affecting fuel moisture content. The generalized additive regression model showed that temperature, relative humidity and rain were the main drivers affecting fuel moisture content. In addition to the combined effects of temperature, rainfall and relative humidity, solar radiation or wind speed were also significant on some sites. In P. koraiensis and P. sylvestris plantations, where soil parameters were measured, rain, soil moisture and temperature were the main factors of fuel moisture content. The accuracies of the random forest model and generalized additive model were similar, however, the random forest model was more accurate but underestimated the effect of rain on fuel moisture.
COVID-19 in the autopsy room–requirements, safety, recommendations and pathological findings
Authors: Baj Jacek , Ciesielka Marzanna , Buszewicz Grzegorz , Maciejewski Ryszard , Budzyńska Barbara , Listos Piotr , Teresiński Grzegorz
Published: January 2021

Modern technologies enable the exchange of information about the expansion of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) infection and the continually increasing number of the coronavirus disease 2019 (COVID-19) cases almost in real time. The gravity of a current epidemiological situation is represented by the mortality rates, which are scrupulously updated daily. Performing autopsies on patients with either suspected or confirmed COVID-19 is of high importance since these might not only improve clinical management but also reduce the risk of SARS-CoV-2 infection expansion. The following paper aimed to present the most crucial aspects of SARS-CoV-2 infection from the point of view of forensic experts and pathologists, recommendations and safety precautions regarding autopsies, autopsy room requirements, possible techniques, examinations used for effective viral detection, recommendations regarding burials, and gross and microscopic pathological findings of the deceased who died due to SARS-CoV-2 infection. Autopsies remain the gold standard for determining the cause of death. Therefore, it would be beneficial to perform autopsies on patients with both suspected and confirmed COVID-19, especially those with coexisting comorbidities.
Graphene-Based Photo-Fenton Catalysts for Pollutant Control
Authors: Bao Yan , Yan Qingyun , Ji Jiahui , Qiu Bocheng , Zhang Jinlong , Xing Mingyang
Published: January 2021

Water pollution is a global environmental issue with multi-dimensional influences on human life. Some strategies, such as photo-Fenton reaction, have been employed to remove recalcitrant pollutants. Two-dimensional (2D) graphene and its three-dimensional (3D) configurations have attracted considerable attention as emerging carbon-based catalysts in photo-Fenton fields owing to their alluring properties in electron transfer, reactant adsorption, and light response. This review summarizes the recent developments in 2D and 3D graphene-based catalysts for photo-Fenton reactions. Their structures, characteristics, activity, and mechanisms are discussed. The conclusions and outlooks are proposed for the profound understanding of challenges and future directions.
Armoring Black Phosphorus Anode with Stable Metal–Organic-Framework Layer for Hybrid K-Ion Capacitors
Authors: Xu Mengzhu , Feng Yutong , Chen Bingjie , Meng Ruijin , Xia Mengting , Gu Feng , Yang Donglei , Zhang Chi , Yang Jinhu
Published: January 2021

Potassium-ion capacitors (KICs) are promising for sustainable and eco-friendly energy storage technologies, yet their slow reaction kinetics and poor cyclability induced by large K-ion size are a major obstacle toward practical applications. Herein, by employing black phosphorus nanosheets (BPNSs) as a typical high-capacity anode material, we report that BPNS anodes armored with an ultrathin oriented-grown metal–organic-framework (MOF) interphase layer (BPNS@MOF) exhibit regulated potassium storage behavior for high-performance KICs. The MOF interphase layers as protective layer with ordered pores and high chemical/mechanical stability facilitate K ion diffusion and accommodate the volume change of electrode, beneficial for improved reaction kinetics and enhanced cyclability, as evidenced by substantial characterizations, kinetics analysis and DFT calculations. Consequently, the BPNS@MOF electrode as KIC anodes exhibits outstanding cycle performance outperforming most of the reported state-of-art KICs so far.
Band Engineering and Morphology Control of Oxygen-Incorporated Graphitic Carbon Nitride Porous Nanosheets for Highly Efficient Photocatalytic Hydrogen Evolution
Authors: Wu Yunyan , Xiong Pan , Wu Jianchun , Huang Zengliang , Sun Jingwen , Liu Qinqin , Cheng Xiaonong , Yang Juan , Zhu Junwu , Zhou Yazhou
Published: January 2021

Graphitic carbon nitride (g-C3N4)-based photocatalysts have shown great potential in the splitting of water. However, the intrinsic drawbacks of g-C3N4, such as low surface area, poor diffusion, and charge separation efficiency, remain as the bottleneck to achieve highly efficient hydrogen evolution. Here, a hollow oxygen-incorporated g-C3N4 nanosheet (OCN) with an improved surface area of 148.5 m2 g−1 is fabricated by the multiple thermal treatments under the N2/O2 atmosphere, wherein the C–O bonds are formed through two ways of physical adsorption and doping. The physical characterization and theoretical calculation indicate that the O-adsorption can promote the generation of defects, leading to the formation of hollow morphology, while the O-doping results in reduced band gap of g-C3N4. The optimized OCN shows an excellent photocatalytic hydrogen evolution activity of 3519.6 μmol g−1 h−1 for ~ 20 h, which is over four times higher than that of g-C3N4 (850.1 μmol g−1 h−1) and outperforms most of the reported g-C3N4 catalysts.
TRENT'ANNI, 253 AUTORI, 14422 PAGINE DI SCIENZA POLITICA
Authors: Sani Giacomo , Legnante Guido
Published: January 2021

Introduzione

Questa rivista ha compiuto da poco i trent'anni di vita. Creata agli inizi
degli anni settanta per iniziativa di Giovanni Sartori, la Risp ha proseguito il
suo cammino grazie alle con-direzioni di Leonardo Morlino (1986–1991), Maurizio
Cotta (1992–1997), e Maurizio Ferrera (1998–2000). Essi si sono avvalsi della
collaborazione di molti volenterosi studiosi, giovani e meno giovani, che hanno
contribuito alla vita della rivista. Del primo Comitato
Scientifico (1971) facevano parte Fisichella, Gori, Pasquino,
Passigli, Spreafico e Urbani, a cui si sono aggiunti dal 1976 Farneti e Stoppino.
In una fase successiva (1986–1993) sono entrati nel comitato Bartolini, Bruschi,
Cazzola, Cotta, Guarnieri, Marradi, Morlino, Panebianco, Pappalardo, Sani, Sola.
Infine, negli anni più recenti (dal 1998) si sono aggiunti Attinà, Calise, Di
Palma, Freddi, Graziano, Mastropaolo, Mattina, Morisi, Pasquino, Rusconi, Zincone.
Nel ruolo di Redattore capo si sono alternati Pasquino,
Morlino, Cartocci, Di Virgilio. Nel corso degli anni hanno altresì contribuito al
lavoro redazionale Bosco, Chiaramonte, Giuliani, Mattei e Verzichelli.
Three major dimensions of human brain cortical ageing in relation to cognitive decline across the eighth decade of life
Authors: Cox S. R. , Harris M. A. , Ritchie S. J. , Buchanan C. R. , Valdés Hernández M. C. , Corley J. , Taylor A. M. , Madole J. W. , Harris S. E. , Whalley H. C. , McIntosh A. M. , Russ T. C. , Bastin M. E. , Wardlaw J. M. , Deary I. J. , Tucker-Drob E. M.
Published: January 2021

Different brain regions can be grouped together, based on cross-sectional correlations among their cortical characteristics; this patterning has been used to make inferences about ageing processes. However, cross-sectional brain data conflate information on ageing with patterns that are present throughout life. We characterised brain cortical ageing across the eighth decade of life in a longitudinal ageing cohort, at ages ~73, ~76, and ~79 years, with a total of 1376 MRI scans. Volumetricchangesamong cortical regions of interest (ROIs) were more strongly correlated (averager = 0.805, SD = 0.252) than werecross-sectionalvolumes of the same ROIs (averager = 0.350, SD = 0.178). We identified a broad, cortex-wide, dimension of atrophy that explained 66% of the variance in longitudinal changes across the cortex. Our modelling also discovered more specific fronto-temporal and occipito-parietal dimensions that were orthogonal to the general factor and together explained an additional 20% of the variance. The general factor was associated with declines in general cognitive ability (r = 0.431,p < 0.001) and in the domains of visuospatial ability (r = 0.415,p = 0.002), processing speed (r = 0.383,p < 0.001) and memory (r = 0.372,p < 0.001). Individual differences in brain cortical atrophy with ageing are manifest across three broad dimensions of the cerebral cortex, the most general of which is linked with cognitive declines across domains. Longitudinal approaches are invaluable for distinguishing lifelong patterns of brain-behaviour associations from patterns that are specific to aging.
Time to revisit the use of G-CSF after allogeneic haematopoietic cell transplantation in COVID-19 era?
Authors: Malek Alexandre E.
Published: January 2021

The use of granulocyte colony-stimulating factor (G-CSF) in patients with haematological malignancies is associated with less febrile neutropenia episodes. But in the presence of COVID-19 infection, the administration of G-CSF is challenging as it may trigger a robust inflammatory reaction resulting in cytokine storm, respiratory failure and severe outcomes.
Genomic alterations caused by HPV integration in a cohort of Chinese endocervical adenocarcinomas
Authors: Li Wenhui , Lei Wanjun , Chao Xiaopei , Song Xiaochen , Bi Yalan , Wu Huanwen , Wu Ming , Li Lei
Published: January 2021

The association between human papillomavirus (HPV) integration and relevant genomic changes in uterine cervical adenocarcinoma is poorly understood. This study is to depict the genomic mutational landscape in a cohort of 20 patients. HPV+ and HPV− groups were defined as patients with and without HPV integration in the host genome. The genetic changes between these two groups were described and compared by whole-genome sequencing (WGS) and whole-exome sequencing (WES). WGS identified 2916 copy number variations and 743 structural variations. WES identified 6113 somatic mutations, with a mutational burden of 2.4 mutations/Mb. Six genes were predicted as driver genes: PIK3CA, KRAS, TRAPPC12, NDN, GOLGA6L4 and BAIAP3. PIK3CA, NDN, GOLGA6L4, and BAIAP3 were recognized as significantly mutated genes (SMGs). HPV was detected in 95% (19/20) of patients with cervical adenocarcinoma, 7 of whom (36.8%) had HPV integration (HPV+ group). In total, 1036 genes with somatic mutations were confirmed in the HPV+ group, while 289 genes with somatic mutations were confirmed in the group without HPV integration (HPV− group); only 2.1% were shared between the two groups. In the HPV+ group, GOLGA6L4 and BAIAP3 were confirmed as SMGs, while PIK3CA, NDN, KRAS, FUT1, and GOLGA6L64 were identified in the HPV− group. ZDHHC3, PKD1P1, and TGIF2 showed copy number amplifications after HPV integration. In addition, the HPV+ group had significantly more neoantigens. HPV integration rather than HPV infection results in different genomic changes in cervical adenocarcinoma.
Build-UPS and break-downs: metabolism impacts on proteostasis and aging
Authors: Ottens Franziska , Franz André , Hoppe Thorsten
Published: January 2021

Perturbation of metabolism elicits cellular stress which profoundly modulates the cellular proteome and thus protein homeostasis (proteostasis). Consequently, changes in the cellular proteome due to metabolic shift require adaptive mechanisms by molecular protein quality control. The mechanisms vitally controlling proteostasis embrace the entire life cycle of a protein involving translational control at the ribosome, chaperone-assisted native folding, and subcellular sorting as well as proteolysis by the proteasome or autophagy. While metabolic imbalance and proteostasis decline have been recognized as hallmarks of aging and age-associated diseases, both processes are largely considered independently. Here, we delineate how proteome stability is governed by insulin/IGF1 signaling (IIS), mechanistic target of Rapamycin (TOR), 5′ adenosine monophosphate-activated protein kinase (AMPK), and NAD-dependent deacetylases (Sir2-like proteins known as sirtuins). This comprehensive overview is emphasizing the regulatory interconnection between central metabolic pathways and proteostasis, indicating the relevance of shared signaling nodes as targets for future therapeutic interventions.
Loss of ferroportin induces memory impairment by promoting ferroptosis in Alzheimer’s disease
Authors: Bao Wen-Dai , Pang Pei , Zhou Xiao-Ting , Hu Fan , Xiong Wan , Chen Kai , Wang Jing , Wang Fudi , Xie Dong , Hu Ya-Zhuo , Han Zhi-Tao , Zhang Hong-Hong , Wang Wang-Xia , Nelson Peter T. , Chen Jian-Guo , Lu Youming , Man Heng-Ye , Liu Dan , Zhu Ling-Qiang
Published: January 2021

Iron homeostasis disturbance has been implicated in Alzheimer’s disease (AD), and excess iron exacerbates oxidative damage and cognitive defects. Ferroptosis is a nonapoptotic form of cell death dependent upon intracellular iron. However, the involvement of ferroptosis in the pathogenesis of AD remains elusive. Here, we report that ferroportin1 (Fpn), the only identified mammalian nonheme iron exporter, was downregulated in the brains of APPswe/PS1dE9 mice as an Alzheimer’s mouse model and Alzheimer’s patients. Genetic deletion of Fpn in principal neurons of the neocortex and hippocampus by breeding Fpnfl/fl mice with NEX-Cre mice led to AD-like hippocampal atrophy and memory deficits. Interestingly, the canonical morphological and molecular characteristics of ferroptosis were observed in both Fpnfl/fl/NEXcre and AD mice. Gene set enrichment analysis (GSEA) of ferroptosis-related RNA-seq data showed that the differentially expressed genes were highly enriched in gene sets associated with AD. Furthermore, administration of specific inhibitors of ferroptosis effectively reduced the neuronal death and memory impairments induced by Aβ aggregation in vitro and in vivo. In addition, restoring Fpn ameliorated ferroptosis and memory impairment in APPswe/PS1dE9 mice. Our study demonstrates the critical role of Fpn and ferroptosis in the progression of AD, thus provides promising therapeutic approaches for this disease.
Interdependence of metals and its binding proteins in Parkinson’s disease for diagnosis
Authors: Anirudhan Athira , Prabu Paramasivam , Sanyal Jaya , Banerjee Tapas Kumar , Guha Gautam , Murugesan Ram , Ahmed Shiek S. S. J.
Published: January 2021

Metalloproteins utilizes cellular metals which plays a crucial function in brain that linked with neurodegenerative disorders. Parkinson’s disease (PD) is a neurodegenerative disorder that affects geriatric population world-wide. Twenty-four metal-binding protein networks were investigated to identify key regulating protein hubs in PD blood and brain. Amongst, aluminum, calcium, copper, iron, and magnesium protein hubs are the key regulators showing the ability to classify PD from control based on thirty-four classification algorithms. Analysis of these five metal proteins hubs showed involvement in environmental information processing, immune, neuronal, endocrine, aging, and signal transduction pathways. Furthermore, gene expression of functional protein in each hub showed significant upregulation of EFEMP2, MMP9, B2M, MEAF2A, and TARDBP in PD. Dysregulating hub proteins imprint the metal availability in a biological system. Hence, metal concentration in serum and cerebrospinal fluid were tested, which were altered and showed significant contribution towards gene expression of metal hub proteins along with the previously reported PD markers. In conclusion, analyzing the levels of serum metals along with the gene expression in PD opens up an ideal and feasible diagnostic intervention for PD. Hence, this will be a cost effective and rapid method for the detection of Parkinson’s disease.
Shaping and silane coating of a diamine-grafted metal-organic framework for improved CO2 capture
Authors: Choe Jong Hyeak , Park Jeoung Ryul , Chae Yun Seok , Kim Dae Won , Choi Doo San , Kim Hyojin , Kang Minjung , Seo Hwimin , Park Yong-Ki , Hong Chang Seop
Published: January 2021

Although metal-organic framework (MOF) powders can be successfully shaped by conventional methods, postsynthetic functionalization of the shaped MOFs remains almost unexplored, yet is required to overcome intrinsic limitations, such as CO2 adsorption capacity and stability. Here, we present a scalable synthesis method for Mg2(dobpdc) MOF and its shaped beads, which are obtained by using a spray dry method after mixing Mg2(dobpdc) powders with alumina sol. The synthesized MOF/Al beads have micron-sized diameters with a moderate particle size distribution of 30–70 μm. They also maintain a high mechanical strength. N-ethylethylenediamine (een) functionalization and coating with long alkyl chain silanes results in een-MOF/Al-Si, which exhibits a significant working capacity of >11 wt% CO2 capture and high hydrophobicity. The een-MOF/Al-Si microbeads retain their crystallinity and improved CO2 uptake upon exposure to humid conditions for three days at a desorption temperature of 140 °C.
Organic Residues from Archaeological Findings
Authors: Ribechini E.
Published: January 2021

This chapter examines the analytical methods, procedures and instrumentation used in the study and characterization of organic residues from archaeological findings. Well-consolidated analytical procedures based on chromatography and mass spectrometry are reviewed and recently introduced approaches are discussed. The information provided by chemical studies regarding the diet, subsistence practices, daily activities, ritual practices and technologies of past civilizations and the reconstruction of possible trade routes is analysed through several case studies.
A mitochondria-targeting fluorescent sensor for on–off–on response to Cu2+ and ATP in cells and zebrafish
Authors: Sun Wan , Liu Guofeng , Tong Mingqiong , Wang Haozhan , Liu Shuhan
Published: January 2021

Cupric ion (Cu2+) and adenosine triphosphate (ATP) are functionally important in mitochondria and play essential roles in many important biological processes.
The development of an electrochemical DNA biosensor based on quercetin as a new electroactive indicator for DNA hybridization detection
Authors: Alipour Esmaeel , Norouzi Sheida , Moradi Shokoufeh
Published: January 2021

An electrochemical DNA biosensor was designed based on quercetin for the detection of a specific target DNA after hybridization with a complementary DNA probe immobilized onto a glassy carbon electrode surface.
Metal-free syntheses ofN-functionalized andNH-1,2,3-triazoles: an update on recent developments
Authors: Opsomer Tomas , Dehaen Wim
Published: January 2021

An overview of the latest developments (2016–August 2020) in the metal-free synthesis of non-benzo-fusedN-functionalized andNH-1,2,3-triazoles is provided in this feature article.
Correction: EPR imaging of sinapyl alcohol and its application to the study of plant cell wall lignification
Authors: Simon Clémence , Lion Cédric , Ahouari Hania , Vezin Hervé , Hawkins Simon , Biot Christophe
Published: January 2021

Correction for ‘EPR imaging of sinapyl alcohol and its application to the study of plant cell wall lignification’ by Clémence Simon et al., Chem. Commun., 2021, DOI: 10.1039/D0CC05218C.
Mechanism of stacking fault annihilation in 3C-SiC epitaxially grown on Si(001) by molecular dynamics simulations
Authors: Sarikov Andrey , Marzegalli Anna , Barbisan Luca , Zimbone Massimo , Bongiorno Corrado , Mauceri Marco , Crippa Danilo , La Via Francesco , Miglio Leo
Published: January 2021

Stacking fault annihilation mechanism in 3C-SiC epitaxially grown on Si(001) is studied by molecular dynamics simulations and its implications for improvement of 3C-SiC characteristics are provided.
Unravelling the nature of citric acid:l-arginine:water mixtures: the bifunctional role of water
Authors: Roda Ana , Santos Filipa , Chua Yeong Zen , Kumar Aarti , Do Hoang Tam , Paiva Alexandre , Duarte Ana Rita C. , Held Christoph
Published: January 2021

DES? Solution? Either a DES or other type of non-ideal solution, the studied systems are non-ideal mixtures. Their liquefaction is mediated by water through the formation of charged species and cross interactions between the mixture constituents.
Computational insights into the role of calcium ions in protein–glycosaminoglycan systems
Authors: Kogut Małgorzata M. , Maszota-Zieleniak Martyna , Marcisz Mateusz , Samsonov Sergey A.
Published: January 2021

The prediction power of computational methodologies for studying the role of ions in protein–glycosaminoglycan interactions was critically assessed.
Anti-alignment driven dynamics in the excited states of molecules under strong fields
Authors: Carrasco Sebastián , Rogan José , Valdivia J. Alejandro , Sola Ignacio R.
Published: January 2021

We develop two novel models of the H2+ molecule and its isotopes from which we assess quantum mechanically and semi-classically whether the molecule anti-aligns with the field in the first excited state.
The hierarchy of ab initio and DFT methods for describing an intramolecular non-covalent Si⋯N contact in the silicon compounds using electron diffraction geometries
Authors: Belogolova Elena F. , Shlykov Sergey A. , Eroshin Alexey V. , Doronina Evgeniya P. , Sidorkin Valery F.
Published: January 2021

Problems of computationally feasible quantum chemistry methods in reproducing the short experimental gas-phase non-covalent Si ← N contacts (dSiN < 2.3 Å) in the geminal fragments (SiNN and SiON) of silicon-containing compounds.
Probing hyperconjugative aromaticity in 2H-pyrrolium and cyclopentadiene containing group 9 transition metal substituents: bridged carbonyl ligands can enhance aromaticity
Authors: Zeng Jie , Zhao Yu , Xu Fangzhou , Zhu Jun
Published: January 2021

Bridged carbonyls can enhance hyperconjugative aromaticity of group 9 transition metal disubstituted 2H-pyrrolium and cyclopentadiene.
Catalytic challenges and strategies for the carbonylation of σ-bonds
Authors: Nasr Allah Tawfiq , Ponsard Louise , Nicolas Emmanuel , Cantat Thibault
Published: January 2021

Direct catalytic insertion of carbon monoxide in chemicals poses the challenge of controlling both the σ-bond activation and the subsequent carbonylation.
A sustainable and scalable multicomponent continuous flow process to access fused imidazoheterocycle pharmacophores
Authors: Baker Blake J. M. , Kerr William J. , Lindsay David M. , Patel Vipulkumar K. , Poole Darren L.
Published: January 2021

A sustainable flow process has been established for the application of the Gröebke–Blackburn–Bienaymé reaction for access to high-value fused heteroaromatics.
Solvent-driven C(sp3)–H thiocarbonylation of benzylamine derivatives under catalyst-free conditions
Authors: Zhou Jingwei , Wang Songping , Lu Yaoming , Li Lamei , Duan Wentao , Wang Qi , Wang Hong , Wei Wentao
Published: January 2021

Solvent-driven C(sp3)–H thiocarbonylation under catalyst-free and environmentally friendly conditions.
Construction of a CsPbBr3 modified porous g-C3N4 photocatalyst for effective reduction of CO2 and mechanism exploration
Authors: Wang Yunqi , Liu Zhixiang , Tang Xu , Huo Pengwei , Zhu Zhi , Yang Boting , Liu Zhi
Published: January 2021

A P-CN/CsPbBr3 photocatalyst with a lamellar porous structure was prepared by a high temperature calcination and freeze drying method, and it exhibited superior CO2 reduction performance under the conditions of full spectrum irradiation.
Facile synthesis of uniform N-doped carbon-coated TiO2 hollow spheres with enhanced lithium storage performance
Authors: Fan Mengna , Yang Zhonghu , Lin Zhihua , Xiong Xunhui
Published: January 2021

A scalable and facile strategy was proposed via sacrificial template-accelerated hydrolysis and PDA coating to form uniform N-doped carbon-coated anatase TiO2 hollow spheres. TiO2@C anode shows a long cycling life and excellent rate capability.
How to apply metal halide perovskites to photocatalysis: challenges and development
Authors: Yuan Jia , Liu Hongli , Wang Shirong , Li Xianggao
Published: January 2021

We introduce the physical properties of MHP materials suitable for photocatalysis, and MHP-based photocatalytic systems.
Single-particle fibrinogen detection using platelet membrane-coated fluorescent polystyrene nanoparticles
Authors: Chen Da , Song Ziyi , Lian Meiling , Yang Yi , Lin Shen , Xiao Lehui
Published: January 2021

Fibrinogen participates in many physiological processes and is a biomarker for a variety of diseases.
Early results on deep unfolded conjugate gradient‐based large‐scale MIMO detection
Authors: Ahmed Ouameur Messaoud , Massicotte Daniel
Published: January 2021

Deep learning (DL) is attracting considerable attention in the design of communication systems. This paper derives a deep unfolded conjugate gradient (CG) architecture for large‐scale multiple‐input multiple‐output detection. The proposed technique combines the advantages of a model‐driven approach in readily incorporating domain knowledge and deep learning in effective parameters learning. The parameters are trained via backpropagation over a data flow graph inspired from the iterative conjugate gradient method. We derive the closed‐form expressions for the gradients for parameters training and discuss early results on the performance in a statistically identical and independent distributed channel where the training overhead is considerably low. It is worth noting that the loss function is based on the residual error that is not an explicit function of the desired signal, which makes the proposed algorithm blind. As an initial framework, we will point to the inherent issues and future directions.
To explore the material basis and mechanism of Lianhua Qingwen Prescription against COVID-19 based on network pharmacology
Authors: Peng Wenpan , Han Di , Xu Yong , Feng Fanchao , Wang Zhichao , Gu Cheng , Zhou Xianmei , He Hailang
Published: January 2021

Objective: In the treatment of COVID-19, the application of Lianhua Qingwen Prescription has become growingly widespread, however, the mechanism of action is still unclear. To explore the material basis and mechanism of Lianhua Qingwen Prescription against SARS-CoV-2, to provide a reference for the treatment of COVID-19.Methods: Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP), SwissTargetPrediction, and Similarity Ensemble Approach (SEA) database were used to search the chemical constituents and targets of Lianhua Qingwen Prescription. The targets of COVID-19 were screened by GeneCards, Therapeutic Target Database (TTD), and Comparative Toxicogenomics Database (CTD). Cytoscape software was used to construct a “drug-component-target” network diagram and the mechanism of action was predicted by enrichment analysis.Results: Two hundred and twenty four active components, 246 drug therapeutic targets, and 16,611 potential targets of Lianhua Qingwen Prescription were mined out. Moreover, 163 common targets were obtained, including PTGS2, IL6, CASP3, mapk1, EGFR, ACE2, etc. Thirty seven items were obtained by Gene Ontology (GO) enrichment analysis, mainly involving T-cell activation, virus receptor, and inflammatory reaction, etc. One hundred and forty items were obtained by Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enriched analysis, including TNF signaling pathway, MAPK signaling pathway, and IL-17 signaling pathway.Conclusion: Compounds such as quercetin and kaempferol play an important role in anti-COVID-19 through the TNF signaling pathway and MAPK signaling pathway.
Therapie von der Klinik bis nach Hause – Telemedizinisch gestützte Tagesklinik
Authors: Witt Victoria , Hoffmann Ann-Kristin , Ecke Jule , Kirchner Anja , Hauptmann Björn
Published: January 2021

Menschen mit Parkinson eine spezialisierte und effektive Therapie anbieten – nicht immer eine leichte Aufgabe. Gründe gibt es neben dem Therapeutenmangel genügend. Eine Parkinson-Fachklinik in Schleswig-Holstein hat sich dieses Ziel auf die Fahne geschrieben und leistet mit dem Projekt TIZIAN (telemedizinisch gestützte Tagesklinik) ganze Arbeit.
Authoritarian clientelism: the case of the president’s ‘creatures’ in Cameroon
Authors: Mişcoiu Sergiu , Kakdeu Louis-Marie
Published: January 2021

Within this article, we aim at exploring the topic of clientelism in Cameroon as a species of a wider phenomenon affecting Central and Western Francophone Africa. Our argument is that, in spite of the repeated efforts of reinforcing the local power structures, we have witnessed a process of centralisation of clientelism: the new networks are shaped around the ‘Creatures’, who are the President Paul Biya’s formal or informal appointees and play the role of nodal elements relying the rest of the chain to the central command. This happened on the expenses of the locally dispersed and more autonomous clientelistic groups that were either included in or smashed by the pyramidal Creatures’ structured. In order to test our assumption, we analysed a specific body of literature on the theorization of clientelism and on its African and Cameroonian specificity and organized four focus groups with the actual and former members of the clientelistic chains at different levels (central, regional and local). If our main presupposition proved to be generally correct, one of the sub-arguments was only partially validated through this empirical component of our research.
Electrostatic frequency reduction: A negative stiffness mechanism for measuring dissipation in a mechanical oscillator at low frequency
Authors: Erwin A. , Stone K. J. , Shelton D. , Hahn I. , Huie W. , de Paula L. A. N. , Schmerr N. C. , Paik H. J. , Chui T. C. P.
Published: January 2021

Broadband seismometers and gravitational wave detectors make use of mechanical resonators with a high quality factor to reduce Brownian noise. At low frequency, Brownian noise is ultimately dominated by internal friction in the suspension, which has a 1/f noise compared with the white noise arising from viscous dissipation. Internal friction is typically modeled as a frequency-dependent loss and can be challenging to measure reliably through experiment. In this work, we present the physics and experimental implementation of electrostatic frequency reduction (EFR) in a mechanical oscillator—a method to measure dissipation as a function of frequency. By applying a high voltage to two parallel capacitor plates, with the center plate being a suspended mass, an electrostatic force is created that acts as a negative stiffness mechanism to reduce the system’s resonance frequency. Through EFR, the loss angle can be measured as a function of frequency by measuring amplitude decay response curves for a range of applied voltages. We present experimental measurements of the loss angle for three metal helical extension springs in the nominal frequency range 0.7–2.9 Hz at 0.2 Hz intervals, demonstrating the possibility for fine adjustment of the resonance frequency for loss angle measurements. A quality factor proportional to the resonance frequency squared was measured, an indication that internal friction and other non-viscous dissipation elements, such as electrostatic damping, were the prominent loss mechanisms in our experiments. Finally, we consider the implications of Brownian noise arising from internal friction on a low 1/f noise seismometer.
Bremsstrahlung cannon design for shock ignition relevant regime
Authors: Koester P. , Baffigi F. , Cristoforetti G. , Labate L. , Gizzi L. A. , Baton S. , Koenig M. , Colaïtis A. , Batani D. , Casner A. , Raffestin D. , Tentori A. , Trela J. , Rousseaux C. , Boutoux G. , Brygoo S. , Jacquet L. , Reverdin C. , Le Bel E. , Le-Deroff L. , Theobald W. , Shigemori K.
Published: January 2021

We report on the optimization of a BremsStrahlung Cannon (BSC) design for the investigation of laser-driven fast electron populations in a shock ignition relevant experimental campaign at the Laser Megajoule-PETawatt Aquitaine Laser facility. In this regime with laser intensities of 1015 W/cm2–1016 W/cm2, fast electrons with energies ≤100 keV are expected to be generated through Stimulated Raman Scattering (SRS) and Two Plasmon Decay (TPD) instabilities. The main purpose of the BSC in our experiment is to identify the contribution to x-ray emission from bremsstrahlung of fast electrons originating from SRS and TPD, with expected temperatures of 40 keV and 95 keV, respectively. Data analysis and reconstruction of the distributions of x-ray photons incident on the BSC are described.
Thickness-dependent thermoelectric properties of Si1−xGex films formed by Al-induced layer exchange
Authors: Ozawa T. , Kusano K. , Murata M. , Yamamoto A. , Suemasu T. , Toko K.
Published: January 2021

Highly reliable, thin-film thermoelectric generators are strongly desired for future sensor advancements. Al-induced layer exchange is a unique method for producing thermoelectric SiGe layers on a flexible plastic substrate at low temperatures. In this study, we investigated the thickening of the Si1−xGex (x = 0, 0.6, and 1) layers to improve the thermoelectric output power. The upper limit of the film thickness was approximately 1000 nm, while it influenced the crystal and electrical properties of the resulting Si1−xGex layers. The Si0.4Ge0.6 layer formed at 400 °C exhibited a high power factor of up to 850 μW m−1 K−2 at room temperature, which is the record-high value among p-type SiGe obtained at low temperature (<900 °C). The dimensionless figure of merit was determined to be 0.12 from the power factor and the thermal conductivity of 2.2 W m−1 K−1. The sequential layer exchange allowed us to form a 2000-nm-thick SiGe layer. Furthermore, the output power density was almost proportional to the film thickness and reached 37 nW cm−2 at room temperature under a temperature difference of 10 K. These achievements will present practical applications for next-generation thin-film thermoelectric generators based on highly reliable, human-friendly materials.
Terahertz probe of nonequilibrium carrier dynamics and ultrafast photocurrents in the topological insulator Sb2Te3
Authors: Ruan Shunyi , Lin Xian , Chen Haiyang , Song Bangju , Dai Ye , Yan Xiaona , Jin Zuanming , Ma Guohong , Yao Jianquan
Published: January 2021

In this study, we report the ultrafast excitation and dynamics of the carrier and photocurrent in a 3D typical topological insulator Sb2Te3. We utilize time-resolved optical pump-THz probe spectroscopy to explore the nonequilibrium carrier dynamics of Sb2Te3. The electron system undergoes an ultrafast relaxation and releases through intra-band and inter-band scattering. Additionally, THz emission spectroscopy is employed to investigate the different ultrafast photocurrents in Sb2Te3 through tuning the polarization of excitation pulses and rotating the sample's azimuthal angle. We distinguish the different ultrafast photocurrents driven by the linear photogalvanic effect, circular photogalvanic effect, and thermoelectric effect. Our results potentially enable an all-optical modulation of THz emission without any external bias field, which could play an important role in the development of topological insulator-based high-speed THz optoelectronic and opto-spintronic devices.
Casimir elements and Sugawara operators for Takiff algebras
Authors: Molev A. I.
Published: January 2021

For every simple Lie algebra g, we consider the associated Takiff algebra gℓ defined as the truncated polynomial current Lie algebra with coefficients in g. We use a matrix presentation of gℓ to give a uniform construction of algebraically independent generators of the center of the universal enveloping algebra U(gℓ). A similar matrix presentation for the affine Kac–Moody algebra ĝℓ is then used to prove an analog of the Feigin–Frenkel theorem describing the center of the corresponding affine vertex algebra at the critical level. The proof relies on an explicit construction of a complete set of Segal–Sugawara vectors for the Lie algebra gℓ.
Impact of the SiO2 interface layer on the crystallographic texture of ferroelectric hafnium oxide
Authors: Lederer M. , Reck A. , Mertens K. , Olivo R. , Bagul P. , Kia A. , Volkmann B. , Kämpfe T. , Seidel K. , Eng L. M.
Published: January 2021

Applying transmission Kikuchi diffraction (TKD) allows us to fundamentally investigate the Si-doped-hafnium-oxide (HSO) microstructure that results from the interface layer present in ferroelectric field-effect transistors. In addition to the predominant orthorhombic phase, dendritic HSO grains larger than 100 nm govern the microstructure composition. Furthermore, the observed strong out-of-plane texture aligned along the [110] and [011] axis clearly differs from features found in hafnium oxide thin films grown on TiN layers. Our TKD analysis shows that the texture intensity strongly varies for samples annealed at different temperatures. Additionally, intra-granular misorientation and chemical composition analyses of the layers provide insight into the crystallization process of these ferroelectric thin films.
Dilute-antimonide GaSbN/GaN dots-in-wire heterostructures grown by molecular beam epitaxy: Structural and optical properties
Authors: Chowdhury Faqrul A. , Trudeau Michel L. , Wang Renjie , Guo Hong , Mi Zetian
Published: January 2021

We have investigated the epitaxy of GaSbN/GaN dots-in-wire heterostructures on a Si substrate by plasma-assisted molecular beam epitaxy. The photoluminescence (PL) emission wavelength was tuned from UV to blue and green regions at room temperature by varying the antimony (Sb) composition in the dilute regime (Sb concentration < 1%). Structural analysis reveals clearly defined interfaces between quantum-confined crystalline GaSbN and GaN layers with negligible lattice mismatch. The PL spectra unveil the non-monotonic dependence of the peak energy and linewidth on the excitation power and temperature. This can be correlated with the contributions from both localized and free excitons, wherein localized states dominate at low temperature and low excitation power. The screening of the quantum-confined Stark effect in the electroluminescence measurement suggests the presence of a substantially weaker built-in electric field (<240 kV/cm) for the green light emission at an ∼531 nm wavelength compared to conventional InGaN/GaN quantum wells, which is attributed to significantly reduced lattice mismatch between dilute-Sb GaSbN and GaN.
Raman spectroscopic studies of ortho-xylene under laser driven shock and static compression
Authors: Rao U. , Chaurasia S. , Mishra Ajay K. , Sijoy C. D. , Mishra Vinayak
Published: January 2021

Ortho-xylene (o-xylene), a derivative of benzene and an important aromatic compound is applied as an anti-knocking agent in automobiles and jet engines. Knocking being a dynamical phenomenon that occurs at very high temperatures and high pressures, here we have reported the pump–probe technique based time-resolved Raman spectroscopy studies under laser-driven shock compression (high temperature and high pressure) along with the numerical simulation to understand the molecular level response of o-xylene under shock compression. The laser shock experiments carried out up to 4.1 GPa using confinement geometry target holder assembly show indication of three phase transitions, i.e., liquid–solid phase-I, solid phase-I–solid phase-II, and solid phase-II–solid phase-III at 1.2, 2.1, and 3.6 GPa, respectively. The shock velocities calculated for 700 mJ laser energy (corresponding pressure 2.5 GPa) using intensity ratios of Raman modes scattered from the shocked and whole region of the sample for 735 and 582 cm−1 Raman modes are 3.4 ± 0.3 and 3.5 ± 0.3 km/s, respectively, which is in close agreement with the shock velocity of 3.51 km/s determined using 1D radiation hydrodynamic numerical simulation. In addition, our high-pressure static compression studies on this compound employing diamond anvil cell up to 13 GPa show that this compound shows four possible phase transitions at 0.4, 0.9, 3.8, and 12 GPa pressures to solid phase I, II, III, and IV, respectively. On release, these phase transitions are reversible.
Conditions for photonic bandgaps in two-dimensional materials
Authors: Holmes Alexander M. , Hanson George W.
Published: January 2021

Conditions that define the spectral location of bandgaps in the quasi-transverse magnetic surface plasmon polariton modal dispersion for 2D/quasi-2D materials with a tensor response function, embedded in a simple isotropic medium, are obtained. In the isotropic case, transverse magnetic surface plasmon polariton modes propagate if the surface conductivity is inductive. However, in the anisotropic case considered here, we find that quasi-transverse magnetic modes are supported by surfaces with an inductive effective conductivity seen by the wave along the direction of propagation (written as a weighted sum of the diagonal elements). Examples of natural anisotropic 2D/quasi-2D materials are presented to demonstrate the effectiveness of the method.
Investigation of the electronic states of A-site layer-ordered double perovskite YBaCo2Ox (x = 5.3 and 6) thin films by x-ray spectroscopy
Authors: Chikamatsu Akira , Katayama Tsukasa , Maruyama Takahiro , Kitamura Miho , Horiba Koji , Kumigashira Hiroshi , Wadati Hiroki , Hasegawa Tetsuya
Published: January 2021

In this study, the electronic structures of A-site layer-ordered double perovskite YBaCo2O6 and YBaCo2O5.3 epitaxial thin films were investigated by x-ray photoemission spectroscopy (PES), x-ray absorption spectroscopy (XAS), and x-ray magnetic circular dichroism (XMCD) measurements. The valence band PES spectrum of the YBaCo2O6 thin film exhibited a finite density of states (DOS) at the Fermi energy (EF), while that of the YBaCo2O5.3 thin film exhibited no DOS at EF, corresponding well with the metallic and insulating transport properties, respectively. The Co L-edge XAS measurements revealed that the Co ions in YBaCo2O6 are in a mixed valence state of high-spin (HS) Co3+ (50%) and intermediate spin (IS) Co4+ (50%), while HS Co3+ (80%) and HS Co2+ (20%) coexist in YBaCo2O5.3. The XMCD measurements led to the conclusion that both HS Co3+ and IS Co4+ contribute to the ferromagnetism of YBaCo2O6.