bluuebunny/crossref_metadata_2025_split huggingface dataset:
A modified perturbed chain‐statistical associating fluid theory equation of state for water which includes an association dependent hard sphere diameter
Authors: Marshall Bennett D. 
Published: June 2021

AbstractThe concept of an association dependent hard sphere diameter is introduced as a means to obtain an accurate perturbed chain‐statistical associating fluid theory (PC‐SAFT) equation of state model for water. The new approach is demonstrated to be a step change in accuracy for the representation of pure water properties as compared with standard PC‐SAFT applications. Extension of the approach to mixtures is discussed.
Solvated Nickel Complexes as Stoichiometric and Catalytic Perfluoroalkylation Agents**
Authors: Shreiber Scott T. , Vicic David A. 
Published: June 2021

AbstractThe acetonitrile‐solvated [(MeCN)Ni(C2F5)3]− was prepared in order to compare and contrast its reactivity with the known [(MeCN)Ni(CF3)3]− towards organic electrophiles. Both [(MeCN)Ni(CF3)3]− and [(MeCN)Ni(C2F5)3]− successfully react with aryl iodonium and diazonium salts as well as alkynyl iodonium salts to give fluoroalkylated organic products. Electrochemical analysis of [(MeCN)NiII(C2F5)3]− suggests that, upon electro‐oxidation to [(MeCN)nNiIII(C2F5)3], reductive homolysis of a perfluoroethyl radical occurs, with the concomitant formation of [(MeCN)2NiII(C2F5)2]. Catalytic C−H trifluoromethylations of electron‐rich arenes were successfully achieved using either [(MeCN)Ni(CF3)3]− or the related [Ni(CF3)4]2−. Stoichiometric reactions of the solvated nickel complexes reveal that “ligandless” nickel is exceptionally capable of serving as reservoir of CF3 groups under catalytically relevant conditions.
Computational Modeling of Novel Phosphoinositol‐3‐kinase γ Inhibitors Using Molecular Docking, Molecular Dynamics, and 3D‐QSAR
Authors: Ghosh Suparna , Keretsu Seketoulie , Cho Seung Joo 
Published: June 2021

Phosphoinositol‐3‐kinase γ (PI3Kγ) is a member of the class‐IB PI3K superfamily and plays a significant role in G‐protein‐coupled receptor mediated cell signaling. Recent studies have suggested that elevated expression of PI3Kγ in tumor‐associated macrophages strongly influences immune suppression and tumor growth. Due to the presence of many isoforms of PI3K, the selective inhibition of PI3Kγ remains challenging. Therefore, it is necessary to design more potent inhibitors against PI3Kγ for cancer treatment. In this study, we have reported the critical interactions of isoindolinone‐based inhibitors with PI3Kγ by docking and molecular dynamics simulations. The binding free energy of the receptor‐ligand complex was calculated using molecular mechanics/Poison‐Boltzmann surface area approach. We have performed the comparative molecular field analysis (CoMFA) and the comparative molecular similarity indices analysis (CoMSIA) to determine the structure–activity relationship of the inhibitors. The CoMFA (q2 = 0.681 and r2 = 0.968) and CoMSIA (q2 = 0.665 and r2 = 0.982) models showed reasonable predictive ability. Thereafter, the contour maps derived from CoMFA and CoMSIA were used to design several new compounds, among which, the compound D04 showed high predicted activity values. The designed compound was subjected to absorption‐distribution‐metabolism‐excretion/toxicity prediction and synthetic accessibility analyses. Our results could provide theoretical guidance for the future development of new PI3Kγ inhibitors.
Screening of differential components of Gegenqinlian decoction and their comparative pharmacokinetics in normal and pyrexia rats using UHPLC‐FT‐ICR‐MS and UHPLC–MS/MS
Authors: Liu Ting , Li Ruiyun , Zhang Nan , Cui Yue , Zhao Yunli , Yu Zhiguo 
Published: June 2021

AbstractUHPLC combined with Fourier‐transform ion cyclotron resonance MS metabonomic approach was employed to screen the differential components between normal rats and yeast‐induced pyrexia rats after an oral administration of Gegenqinlian decoction (GQLD). Nine compounds, namely puerarin, daidzein, baicalin, wogonoside, wogonin, berberine, palmatine, jateorhizine, and coptisine, were identified as differential components in the plasma. A rapid, sensitive, selective, and accurate UHPLC–MS method was developed and fully validated for the simultaneous determination of the screened components in rat plasma after an oral administration of GQLD. The values for the limit of quantification ranged from 0.025 to 5.0 ng/mL. The inter‐ and intra‐day precision of all analytes was ≤10.7%, with an accuracy of ≤10.5%. Good extraction recovery and matrix effects were also obtained. The method was successfully applied to a comparative pharmacokinetic study of GQLD in normal and pyrexia rats. The results showed that the pharmacokinetic behavior of the analytes was changed in pyrexia rats compared to normal rats. These results could provide beneficial guidance for clinical applications of GQLD.
Risk of hospitalization and hip fracture associated with psychotropic polypharmacy in patients with dementia: A nationwide register‐based study
Authors: Zakarias Johanne Købstrup , Nørgaard Ane , Jensen‐Dahm Christina , Gasse Christiane , Laursen Thomas Munk , Palm Henrik , Nielsen René Ernst , Waldemar Gunhild 
Published: June 2021

AbstractObjectiveTo investigate the association of benzodiazepines and antidepressants on the risk of hospitalization and hip fracture in patients with dementia initiating antipsychotic drug treatment.MethodsA register‐based retrospective cohort study using data on all incident dementia cases (≥65 years) initiating antipsychotic treatment as monotherapy or in combination with benzodiazepines and/or antidepressants in Denmark from 2000 to 2015. The outcomes of interest were all‐cause hospitalization and hip fracture. Cox proportional hazards models with adjustment for multiple variables were used to investigate risk of hospitalization and hip fracture within 180 days.ResultsThe risk of all‐cause hospitalization during 180‐days follow‐up was significantly increased by 55% (adjusted HR: 1.55, 95% CI: 1.29–1.86, p < 0.0001), when antipsychotic use was combined with benzodiazepines, when compared to antipsychotic monotherapy. The association between the combination of antipsychotics and benzodiazepines with the risk of hip fracture did not reach statistical significance (adjusted HR: 1.50, 95% CI: 0.99–2.26, p = 0.0534).ConclusionsThe observed increased risk of all‐cause hospitalization and hip fracture may indicate increased drug‐related adverse events. Thus, careful and regular monitoring is needed to assess response to treatment and decrease the risk of adverse events, when antipsychotics are combined with BZDs, albeit confounding cannot be fully excluded within the current design.
Safety of therapy with and withdrawal from denosumab in fibrous dysplasia and McCune-Albright syndrome: an observational study
Authors: Meier Maartje E. , Clerkx Stance N. , Winter Elizabeth M. , Pereira Alberto M. , van de Ven Annenienke C. , van de Sande Michiel A.J. , Appelman-Dijkstra Natasha M. 
Published: June 2021

ABSTRACT
Denosumab (Dmab) treatment can benefit patients with fibrous dysplasia/McCune-Albright syndrome (FD/MAS) by suppressing the receptor activator of nuclear factor κB ligand (RANKL)-mediated increased bone resorption. However, limited data of two pediatric cases indicate that a rebound phenomenon may occur after withdrawal. Therefore we studied the safety of Dmab discontinuation in FD/MAS. Thirty-seven patients using Dmab, mostly after unsuccessful bisphosphonate (BP) treatment, were included. Health records were screened for pain scores, side effects, and bone turnover markers (BTMs) (calcium, alkaline phosphatase [ALP], procollagen 1 N-terminal propeptide [P1NP], and β-crosslaps [B-CTX, also termed β–C-terminal telopeptide]) during treatment, and for BTMs and clinical rebound effects after withdrawal. BTM levels after withdrawal were compared to pretreatment values. Data were calculated as median (interquartile range [IQR]). BTMs normalized in two-thirds of patients and pain scores decreased significantly during treatment (p = 0.002). One patient (2.7%) developed osteonecrosis of the jaw. Sixteen patients discontinued Dmab treatment after a median of 1.6 years (IQR 1.0 years) because of insufficient effect on pain (n = 10, 63%), side effects (n = 4, 25%), or other reasons (n = 4, 25%). Follow-up posttreatment was 3.2 (2.8) years, wherein no fractures, pain flares, or lesion progression occurred. Calcium remained normal in all but one patient, who had a mild asymptomatic hypercalcemia (2.73 mmol/L) 5 months after discontinuation. ALP passed pretreatment levels in five of 11 patients (46%), increased most after 6 months by 18 (43) U/L, and returned to baseline levels thereafter. P1NP exceeded pretreatment levels in four of nine patients (44%), CTX in eight of nine patients (89%). P1NP rose most after 3 months and stabilized thereafter. CTX showed the highest relative elevation. Patients with high pretreatment levels responding well to Dmab seemed to have the highest rebound. These results suggest beneficial effects of Dmab on pain and BTMs, and show a biochemical but asymptomatic rebound phenomenon after withdrawal in adults with FD/MAS, mainly in case of high pretreatment levels, good response, and multiple injections. Further studies on the safety of Dmab and withdrawal are needed and ongoing. © 2021 The Authors. Journal of Bone and Mineral Research published by Wiley Periodicals LLC on behalf of American Society for Bone and Mineral Research (ASBMR).
Low Noise Heterogeneous III‐V‐on‐Silicon‐Nitride Mode‐Locked Comb Laser
Authors: Cuyvers Stijn , Haq Bahawal , Op de Beeck Camiel , Poelman Stijn , Hermans Artur , Wang Zheng , Gocalinska Agnieszka , Pelucchi Emanuele , Corbett Brian , Roelkens Gunther , Van Gasse Kasper , Kuyken Bart 
Published: June 2021

AbstractGenerating optical combs in a small form factor is of utmost importance for a wide range of applications such as datacom, LIDAR, and spectroscopy. Electrically powered mode‐locked diode lasers provide combs with a high conversion efficiency, while simultaneously allowing for a dense spectrum of lines. In recent years, a number of integrated chip scale mode‐locked lasers have been demonstrated. However, thus far these devices suffer from significant linear and nonlinear losses in the passive cavity, limiting the attainable cavity size and noise performance, eventually inhibiting their application scope. Here, we leverage the ultra‐low losses of silicon‐nitride waveguides to demonstrate a heterogeneously integrated III‐V‐on‐silicon‐nitride passively mode‐locked laser with a narrow 755 MHz line spacing, a radio frequency linewidth of 1 Hz and an optical linewidth below 200 kHz. Moreover, these comb sources are fabricated with wafer scale technology, hence enabling low‐cost and high volume manufacturable devices.
Fishers perceptions of ecosystem service change associated with climate‐disturbed coral reefs
Authors: Woodhead Anna J. , Graham Nicholas A. J. , Robinson James P. W. , Norström Albert V. , Bodin Nathalie , Marie Stephanie , Balett Marie‐Corinne , Hicks Christina C. 
Published: June 2021

Abstract

Understanding ecosystem service change necessitates an understanding of the social and ecological dimensions of ecosystem services and how they contribute to the well‐being of different people. These empirical research gaps persist across the tropics and in coastal environments, posing a challenge for small island states that depend on ecosystem services associated with near‐shore ecosystems like coral reefs.

Perception‐based approaches allow for a rapid appraisal of what constitutes ecosystem service change, providing insights into why these changes matter, and how experiences of change differ between individuals. To capture perceptions of change in four ecosystem services associated with coral reefs (habitat, fishery, coastal protection and recreation services), we conducted 41 semi‐structured interviews with coral reef fishers from Seychelles, where reef ecosystems have been severely impacted by climate disturbance. We gathered quantitative and qualitative data to understand (a) if and what changes in reef‐associated ecosystem services have been perceived; (b) if fishers’ characteristics are associated with differences in perceived changes and (c) which changes matter most in fishers’ lives. Using a three‐dimensional approach to well‐being, we sought to identify whether reasons behind the importance of change connect to fishers’ well‐being.

There have been noticeable changes across all four ecosystem services investigated. Changes include social, ecological and behavioural dynamics. Every fisher perceived at least one ecosystem service change but fishers who dive/snorkel or work from larger boats perceived a higher number of ecosystem services to have changed. Education, age and participation in snorkelling/diving were associated with fishers who identified changing habitat services as most important, whereas fishers from families with fewer livelihood alternatives and from smaller islands identified changing fishery services as most important. Different aspects of the subjective, relational and material dimensions of well‐being were implicated in why changing services matter.

Despite known ecological shifts in reef condition, this research is one of few studies to empirically show how changes across multiple ecosystem services are being perceived. These perceived changes are complex, engage both the social and ecological dimensions of services, and connect in multiple ways to how fishers feel about their lives, their relationships and material well‐being.

A free Plain Language Summary can be found within the Supporting Information of this article.
Asthma and COVID‐19: An early inpatient and outpatient experience at a US children's hospital
Authors: Farzan Sherry , Rai Shipra , Cerise Jane , Bernstein Shari , Coscia Gina , Hirsch Jamie S. , Jeanty Judith , Makaryus Mary , McGeechan Stacy , McInerney Alissa , Quizon Annabelle , Santiago Maria Teresa 
Published: June 2021

AbstractBackgroundInitially, persistent asthma was deemed a risk factor for severe COVID‐19 disease. However, data suggests that asthmatics do not have an increased risk of COVID‐19 infection or disease. There is a paucity of data describing pediatric asthmatics with COVID‐19.ObjectiveThe objectives of this study were to determine the prevalence of asthma among hospitalized children with acute symptomatic COVID‐19, compare demographic and clinical outcomes between asthmatics and nonasthmatics, and characterize behaviors of our outpatient pediatric population.MethodsWe conducted a single‐center retrospective study of pediatric patients admitted to the Cohen Children's Medical Center at Northwell Health with symptomatic COVID‐19 within 4 months of the surge beginning in March 2020 and a retrospective analysis of pediatric asthma outpatients seen in the previous 6 months. Baseline demographic variables and clinical outcomes for inpatients, and medication compliance, health behaviors, and asthma control for outpatients were collected.ResultsThirty‐eight inpatients and 95 outpatients were included. The inpatient prevalence of asthma was 34.2%. Asthmatics were less likely to have abnormal chest x‐rays (CXRs), require oxygen support, and be treated with remdesivir. Among outpatients, 41% reported improved asthma control and decreased rescue medication use, with no COVID‐19 hospitalizations, despite six suspected infections.ConclusionsAmong children hospitalized for acute symptomatic COVID‐19 at our institution, 34.2% had a diagnosis of asthma. Asthmatics did not have a more severe course and required a lower level of care. Outpatients had improved medication compliance and control and a low risk of hospitalization. Biological and behavioral factors may have mitigated against severe disease.
Rational Construction of Ruthenium‐Cobalt Oxides Heterostructure in ZIFs‐Derived Double‐Shelled Hollow Polyhedrons for Efficient Hydrogen Evolution Reaction
Authors: Fan Libing , Meng Tian , Yan Mengxia , Wang Dewen , Chen Yuting , Xing Zhicai , Wang Erkang , Yang Xiurong 
Published: June 2021

AbstractTransition metal oxides (TMOs) and their heterostructure hybrids have emerged as promising candidates for hydrogen evolution reaction (HER) electrocatalysts based on the recent technological breakthroughs and significant advances. Herein, Ru‐Co oxides/Co3O4 double‐shelled hollow polyhedrons (RCO/Co3O4‐350 DSHPs) with Ru‐Co oxides as an outer shell and Co3O4 as an inner shell by pyrolysis of core‐shelled structured RuCo(OH)x@zeolitic‐imidazolate‐framework‐67 derivate at 350 °C are constructed. The unique double‐shelled hollow structure provides the large active surface area with rich exposure spaces for the penetration/diffusion of active species and the heterogeneous interface in Ru‐Co oxides benefits the electron transfer, simultaneously accelerating the surface electrochemical reactions during HER process. The theory computation further indicates that the existence of heterointerface in RCO/Co3O4‐350 DSHPs optimize the electronic configuration and further weaken the energy barrier in the HER process, promoting the catalytic activity. As a result, the obtained RCO/Co3O4‐350 DSHPs exhibit outstanding HER performance with a low overpotential of 21 mV at 10 mA cm−2, small Tafel slope of 67 mV dec−1, and robust stability in 1.0 m KOH. This strategy opens new avenues for designing TMOs with the special structure in electrochemical applications.
Synthesis of L‐Hexoses: An Update
Authors: Paul Ankita , Kulkarni Suvarn S 
Published: June 2021

AbstractOver the years, carbohydrates have increasingly become an important class of compounds contributing significantly to the target specific drug discovery and vaccine development. Several oligosaccharides contain L‐hexoses that are biologically relevant as therapeutic and diagnostic tools. Since, L‐hexoses and deoxy L‐hexoses are not readily available in large amount and pure form, attention is drawn towards development of cost effective and high yielding synthetic routes for their procurement. In this review we give an update on the recent developments in strategies for synthesis of L‐hexoses and deoxy L‐hexoses.
Gold‐Catalysed Nitroalkyne Cycloisomerization – Synthetic Utility
Authors: Dhote Pawan S. , Halnor Swapnil V. , Ramana Chepuri V. 
Published: June 2021

AbstractThe gold‐catalysed intramolecular redox cyclization of o‐alkynylnitrobenzens documented by Professors Naoki Asao and Yoshinori Yamamoto is an important discovery that has opened two complementary research domains. Advancing this cyclization with other metals as well as developing new methods around the products that result from this reaction is one aspect that has seen growing interest. On the other hand, the idea of generating α‐oxo gold carbenes via oxygen transfer to alkynes has established another important aspect in gold‐catalysis. In this account, we will be dealing with the first aspect, which revolves around the internal redox cyclization of nitroalkynes (trivially called as nitroalkyne cycloisomerization), focusing mainly on the gold‐complexes and the synthetic methods developed around it from our group and from other groups, and also providing the details of similar transformations documented with other metals so that the complementary reactivity/diversity of these transformations could be appreciated.
Nickel‐Catalyzed C−H Bond Functionalization of Azoles and Indoles
Authors: Jagtap Rahul A. , Punji Benudhar 
Published: June 2021

AbstractDirect C−H functionalization of privileged and biologically relevant azoles and indoles represents an important chemical transformation in molecular science. Despite significant progress in the palladium‐catalyzed regioselective C−H functionalization of azoles and indoles, the use of abundant and less expensive nickel catalyst is underdeveloped. In the recent past, the nickel‐catalyzed regioselective C−H alkylation, arylation, alkenylation and alkynylation of azoles and indoles have been substantially explored, which can be applied to the complex organic molecule synthesis. In this Account, we summarize the developments in nickel‐catalyzed regioselective functionalization of azoles and indoles with a considerable focus on the reaction mechanism.
The Role of Earthquake Insurance in Earthquake Risk Reduction and Resilience Building
Authors: Bendimerad Fouad 
Published: June 2021

AbstractResilience is defined as “The ability to prepare and plan for, absorb, recover from and more successfully adapt to adverse events” (US National Academies). Resilience has four pillars: • Anticipate: the ability to anticipate and reduce the impact of shocks through preparedness and planning, • Absorb the ability to absorb and cope with the impacts of shocks and stresses. • Adapt: the ability to change in response to multiple, long-term and future risks, and to learn and adjust after a shock materializes. • Transform: the ability to take deliberate steps to change the systems that create risk, vulnerability and or inequality. How does insurance intervene in building resilience? The outcome of insurance is to restore property and livelihoods in case of an adverse effect. It does that by providing a cash infusion into the socio-economic system of the affected communities immediately after the event. The cash is used to restore property and avoid interruption of commercial and industrial activity. Insurance also intervenes in terms of reducing impact of stresses (which are the more extensive types of risk) since it enables a system of “maintenance” by providing funds for recovery under minor but more frequent events. For most developing countries, governments have been the insurer of last resort when it comes to catastrophe risk (referred to as Cat Risk in the insurance industry). The reason is that level of cat insurance penetration in most developing countries is very low, sometimes lower than 1%. The assurance of government intervention coupled with the lack of effectiveness of the financial transaction associated with a traditional insurance policy negate any incentive for individuals to acquire a cat insurance policy. The Turkish Compulsory Insurance Program or TCIP is one of the early experiment to change that paradigm and to provide a meaningful role for cat insurance in emerging economies. After a slow start, TCIP has now developed the financial capacity and the spread of coverage to play a significant role both in the financing of risk but also in supporting earthquake risk reduction in Turkey. New cat insurance products based on parametric indexing have since emerged. These insurance products could further improve the efficiency of TCIP and other cat insurance pools by making them more attractive to individuals, thereby scaling up their contribution to building resilience.
Overhang control in topology optimization: a comparison of continuous front propagation-based and discrete layer-by-layer overhang control
Authors: van de Ven Emiel , Maas Robert , Ayas Can , Langelaar Matthijs , van Keulen Fred 
Published: June 2021

AbstractAlthough additive manufacturing (AM) allows for a large design freedom, there are some manufacturing limitations that have to be taken into consideration. One of the most restricting design rules is the minimum allowable overhang angle. To make topology optimization suitable for AM, several algorithms have been published to enforce a minimum overhang angle. In this work, the layer-by-layer overhang filter proposed by Langelaar (Struct Multidiscip Optim 55(3):871–883, 2017), and the continuous, front propagation-based, overhang filter proposed by van de Ven et al. (Struct Multidiscipl Optim 57(5):2075–2091, 2018) are compared in detail. First, it is shown that the discrete layer-by-layer filter can be formulated in a continuous setting using front propagation. Then, a comparison is made in which the advantages and disadvantages of both methods are highlighted. Finally, the continuous overhang filter is improved by incorporating complementary aspects of the layer-by-layer filter: continuation of the overhang filter and a parameter that had to be user-defined are no longer required. An implementation of the improved continuous overhang filter is provided.