bluuebunny/crossref_metadata_2025_split huggingface dataset:
Extended compartmental model for modeling COVID-19 epidemic in Slovenia
Authors: Fošnarič Miha , Kamenšek Tina , Žganec Gros Jerneja , Žibert Janez 
Published: October 2022

AbstractIn the absence of a systematic approach to epidemiological modeling in Slovenia, various isolated mathematical epidemiological models emerged shortly after the outbreak of the COVID-19 epidemic. We present an epidemiological model adapted to the COVID-19 situation in Slovenia. The standard SEIR model was extended to distinguish between age groups, symptomatic or asymptomatic disease progression, and vaccinated or unvaccinated populations. Evaluation of the model forecasts for 2021 showed the expected behavior of epidemiological modeling: our model adequately predicts the situation up to 4 weeks in advance; the changes in epidemiologic dynamics due to the emergence of a new viral variant in the population or the introduction of new interventions cannot be predicted by the model, but when the new situation is incorporated into the model, the forecasts are again reliable. Comparison with ensemble forecasts for 2022 within the European Covid-19 Forecast Hub showed better performance of our model, which can be explained by a model architecture better adapted to the situation in Slovenia, in particular a refined structure for vaccination, and better parameter tuning enabled by the more comprehensive data for Slovenia. Our model proved to be flexible, agile, and, despite the limitations of its compartmental structure, heterogeneous enough to provide reasonable and prompt short-term forecasts and possible scenarios for various public health strategies. The model has been fully operational on a daily basis since April 2020, served as one of the models for decision-making during the COVID-19 epidemic in Slovenia, and is part of the European Covid-19 Forecast Hub.
Experimental observation of spin−split energy dispersion in high-mobility single-layer graphene/WSe2 heterostructures
Authors: Tiwari Priya , Jat Mohit Kumar , Udupa Adithi , Narang Deepa S. , Watanabe Kenji , Taniguchi Takashi , Sen Diptiman , Bid Aveek 
Published: October 2022

AbstractProximity-induced spin–orbit coupling in graphene has led to the observation of intriguing phenomena like time-reversal invariant $${{\mathbb{Z}}}_{2}$$

Z

2

topological phase and spin-orbital filtering effects. An understanding of the effect of spin–orbit coupling on the band structure of graphene is essential if these exciting observations are to be transformed into real-world applications. In this research article, we report the experimental determination of the band structure of single-layer graphene (SLG) in the presence of strong proximity-induced spin–orbit coupling. We achieve this in high-mobility hexagonal boron nitride (hBN)-encapsulated SLG/WSe2 heterostructures through measurements of quantum oscillations. We observe clear spin-splitting of the graphene bands along with a substantial increase in the Fermi velocity. Using a theoretical model with realistic parameters to fit our experimental data, we uncover evidence of a band gap opening and band inversion in the SLG. Further, we establish that the deviation of the low-energy band structure from pristine SLG is determined primarily by the valley-Zeeman SOC and Rashba SOC, with the Kane–Mele SOC being inconsequential. Despite robust theoretical predictions and observations of band-splitting, a quantitative measure of the spin-splitting of the valence and the conduction bands and the consequent low-energy dispersion relation in SLG was missing—our combined experimental and theoretical study fills this lacuna.
Synthesis of rare-earth metal compounds through enhanced reactivity of alkali halides at high pressures
Authors: Yin Yuqing , Akbar Fariia I. , Bykova Elena , Aslandukova Alena , Laniel Dominique , Aslandukov Andrey , Bykov Maxim , Hanfland Michael , Garbarino Gaston , Jia Zhitai , Dubrovinsky Leonid , Dubrovinskaia Natalia 
Published: October 2022

AbstractChemical stability of the alkali halides NaCl and KCl has allowed for their use as inert media in high-pressure high-temperature experiments. Here we demonstrate the unexpected reactivity of the halides with metals (Y, Dy, and Re) and iron oxide (FeO) in a laser-heated diamond anvil cell, thus providing a synthetic route for halogen-containing binary and ternary compounds. So far unknown chlorides, Y2Cl and DyCl, and chloride carbides, Y2ClC and Dy2ClC, were synthesized at ~40 GPa and 2000 K and their structures were solved and refined using in situ single-crystal synchrotron X-ray diffraction. Also, FeCl2 with the HP-PdF2-type structure, previously reported at 108 GPa, was synthesized at ~160 GPa and 2100 K. The results of our ab initio calculations fully support experimental findings and reveal the electronic structure and chemical bonding in these compounds.
Synthesis of endohedral fullerenes by molecular surgery
Authors: Bloodworth Sally , Whitby Richard J. 
Published: October 2022

AbstractEncapsulation of atoms or small molecules inside fullerenes provides a unique opportunity for study of the confined species in the isolated cavity, and the synthesis of closed C60 or C70 fullerenes with enclosed atoms or molecules has recently developed using the method of ‘molecular surgery’; in which an open-cage intermediate fullerene is the host for encapsulation of a guest species, before repair of the cage opening. In this work we review the main methods for cage-opening and closure, and the achievements of molecular surgery to date.
Actinomycetes-derived imine reductases with a preference towards bulky amine substrates
Authors: Zhang Jun , Li Xin , Chen Rongchang , Tan Xianwei , Liu Xiongduo , Ma Yaqing , Zhu Fangfang , An Chunyan , Wei Guangzheng , Yao Yongpeng , Yang Lujia , Zhang Peng , Wu Qiaqing , Sun Zhoutong , Wang Bin-Gui , Gao Shu-Shan , Cui Chengsen 
Published: October 2022

AbstractSince imine reductases (IREDs) were reported to catalyze the reductive amination reactions, they became particularly attractive for producing chiral amines. Though diverse ketones and aldehydes have been proved to be excellent substrates of IREDs, bulky amines have been rarely transformed. Here we report the usage of an Increasing-Molecule-Volume-Screening to identify a group of IREDs (IR-G02, 21, and 35) competent for accepting bulky amine substrates. IR-G02 shows an excellent substrate scope, which is applied to synthesize over 135 amine molecules as well as a range of APIs’ substructures. The crystal structure of IR-G02 reveals the determinants for altering the substrate preference. Finally, we demonstrate a gram-scale synthesis of an analogue of the API sensipar via a kinetic resolution approach, which displays ee >99%, total turnover numbers of up to 2087, and space time yield up to 18.10 g L−1 d−1.
Laboratory observation of plasmoid-dominated magnetic reconnection in hybrid collisional-collisionless regime
Authors: Zhao Zhonghai , An Honghai , Xie Yu , Lei Zhu , Yao Weipeng , Yuan Wenqiang , Xiong Jun , Wang Chen , Ye Junjian , Xie Zhiyong , Fang Zhiheng , Lei Anle , Pei Wenbing , He Xiantu , Zhou Weimin , Wang Wei , Zhu Shaoping , Qiao Bin 
Published: October 2022

AbstractMagnetic reconnection, breaking and reorganization of magnetic field topology, is a fundamental process for rapid release of magnetic energy into plasmas that occurs pervasively throughout the universe. In natural circumstances, the plasma properties on either side of the reconnection layer are almost asymmetric, in particular for the collision rates that critically determine the underlying reconnection mechanism. To date, all laboratory experiments on magnetic reconnections have been limited to purely collisional or collisionless regimes. Here, we report a well-designed experimental investigation on magnetic reconnections in a hybrid collisional-collisionless regime by interactions between laser-ablated copper and plastic plasmas. We directly observe the topology evolutions of the whole process of this asymmetric magnetic reconnection by highly-resolved proton radiography. Through this, we show that the growth rate of tearing instability in such a hybrid regime is still extremely large, resulting in rapid formation of multiple plasmoids and generation of plasmoid-dominated current sheet.
Compound flood hazard at Lake Como, Italy, is driven by temporal clustering of rainfall events
Authors: Banfi Fabiola , De Michele Carlo 
Published: October 2022

AbstractLake floods occur when the water level in the lake exceeds a threshold causing inundation of neighbouring shorelines. Despite the potential impacts of this type of flood on neighbouring settlements, the mechanisms and drivers that govern when lake floods occur, and particularly how they result from compound factors, remains poorly understood. Here we compile and analyze meteorological and historical data on lake floods at Lake Como (northern Italy) between 1980 and 2020. We identify seven modes of lake floods with climate-based drivers. In 70% of cases, floods are associated with a temporal clustering of rainfall. This was also the predominant trigger of the seven most severe floods. To a lesser extent, floods were driven by a single rainfall event over a water level previously increased by rainfall and/or melting. We conclude that lake floods represent a clear example of the potential for compound mechanisms to govern and exacerbate hazards.
Modelling of a pulse‐skipping modulated DC–DC buck converter
Authors: Corti Fabio , Laudani Antonino , Lozito Gabriele Maria , Reatti Alberto , Bartolini Alessandro , Ciani Lorenzo , Kazimierczuk Marian K. 
Published: October 2022

AbstractThis paper presents an accurate averaged model of a Buck converter controlled via pulse‐skipping modulation (PSM). The derived model includes the parasitic elements of the circuit components, and it is not yet given in the literature. Output capacitor voltage and inductor current are analysed under steady‐state operation by deriving the expressions of average and ripple amplitude values. The accuracy improvements introduced by the proposed model are validated by comparison against models existing in the literature. A design procedure based on the proposed model is formulated and experimentally validated. The expressions for the control‐to‐output and the input‐to‐output network functions, both including the parasitic components of the converter circuit, are derived and utilized to exploit the circuit dynamic behaviour in the frequency domain.
Posterior Reversible Encephalopathy Syndrome Developing after Aggressive Posterior Fossa Tumor Surgery
Authors: Bozkurt Gokhan , Mammadkhanli Orkhan , Ozden Mahmut 
Published: October 2022

AbstractPosterior reversible encephalopathy syndrome (PRES) is a rare neurologic disorder, having such common radiological findings as vasogenic edema and white matter changes in watershed areas. The clinic and radiological outcome may not be reversible in 10 to 20% of patients, like in the case of our patient. Here, we discuss the pathogenetic factors that are essential in developing PRES after posterior fossa surgery. A 4-year-old female was admitted to our clinic with a recurrent/residual mass in the posterior fossa. She previously underwent posterior fossa surgery three times (for what was diagnosed as anaplastic astrocytoma through pathohistology) in another center. She was operated thrice in 5 days, and the tumor radically removed. Two days later, after the last surgery, while waking up, our patient developed seizures and altered consciousness. Her neurological condition was severe. Magnetic resonance imaging findings were compatible with those of PRES. Our patient had multiple risk factors for PRES that were as follows: multiple posterior fossa surgeries, anamnesis of chemotherapy and radiotherapy, high-dose steroid use, intracranial pressure changes, and hypertensive attacks due to surgical manipulation. In preventing the development of PRES, we should beware of sudden changes in blood pressure during surgery and meticulously manipulate the brain stem to avoid any disturbance of the central nervous system homeostasis. PRES may transform into real encephalopathy. If the patient has some of these risk factors, PRES would probably develop after surgery.
Words of wisdom from older immigrant Latino/as with cancer
Authors: Carrion Iraida V. , Neelamegam Malinee , Lewinson Terri D. , Polonio Keisha , Bonano Crystal 
Published: October 2022

AbstractAmong older Latino/as immigrants diagnosed with Cancer in Central Florida, little is known about the transmission of cancer knowledge to family and friends. This qualitative study explored the open-ended survey responses of 32 older Latino/as participants who reported a cancer diagnosis. We used thematic analysis to understand shared kinship knowledge through advice-giving to family members and friends. Identified advice topics included possessing faith, following up with a doctor, and seeking treatment while remaining positive. Participants’ advice mostly centered on relying on God when coping with a cancer diagnosis. Faith in God provided strength to manage challenges associated with the cancer diagnosis and led to an improved chance of recovery. Older Latino/as with cancer provide information about their cancer diagnosis in an empowering, advising manner to family members and friends. After accepting their cancer diagnosis, they endeavored to demystify the disease by providing words of advice and wisdom to their family and friends.
The peripheral vortex biome of confined quantum fluids and its influence on vortex dipole annihilation
Authors: Zhu Chuanzhou , Ford Patrick C , Siemens Mark E , Lusk Mark T 
Published: October 2022

Abstract
The self-annihilation of a pair of oppositely charged optical vortices (vortex dipole) in a quantum fluid is hindered by nonlinearity and promoted by radial confinement, resulting in rich life-cycle dynamics of such pairs. The competing effects generate a biome of peripheral vortices that can directly interact with the original pair to produce a sequence of surrogation events. Numerical simulation is used to elucidate the role of the vortex biome as a function of nonlinearity strength and the initial spacing between the engineered vortices. The results apply directly to other nonlinear quantum fluids as well and may be useful in the control of complex condensates in which vortex dynamics produce topologically protected phases.
Establishing the excitation field in tip-enhanced Raman spectroscopy to study nanostructures within two-dimensional systems
Authors: Miranda Hudson , Monken Vitor , Campos João Luiz E , Vasconcelos Thiago L , Rabelo Cassiano , Archanjo Bráulio S , Almeida Clara M , Grieger Sebastian , Backes Claudia , Jorio Ado , Gustavo Cançado Luiz 
Published: October 2022

Abstract
The optical field generated by a nanoplasmonic probe is revealed in tip-enhanced Raman spectroscopy (TERS) experiments. The TERS intensity profile of nano-objects smaller than the probe’s apex has a donut-like shape which resembles the magnitude of the field generated by a point-dipole source, being well described by the Dyadic Green’s function. Having prior knowledge on the excitation field generated by the TERS probe, we measured the width of shear solitons caused by lattice reconstruction in low-angle twisted bilayer graphene, a prominent platform for twistronics, and the extend of defect-induced light emission from graphene edges.
Assessment of Quality of Frozen Section Services at a Large Academic Hospital Before and After Relocation
Authors: Onyenekwu Chinelo P , Czaja Rebecca C , Norui Rashda , Hunt Bryan C , Miller James , Jorns Julie M 
Published: October 2022

Abstract

Objectives
To determine outcomes following relocation of frozen section services (FSS) and the implementation of a dedicated gastrointestinal frozen service.

Methods
We reviewed our FSS 6 months prior to and following FSS relocation. Satisfaction surveys were sent to surgeons and pathologists. Survey feedback resulted in a pilot of gastrointestinal subspecialist frozen section coverage.

Results
There were 1,607 and 1,472 specimens from 667 and 602 patients pre- and post-FSS relocation, respectively. There was a decline in median specimen delivery time to pathology (12 vs 10 minutes, P &lt; .001) and an increase in median time from receipt in pathology to intraoperative diagnosis (20 vs 22 minutes, P = .008) in cases with intrapathology consultation but no change without consultation (median, 19 minutes). Intrapathology consultation decreased from 19.7% (317/1,607) to 11.5% (169/1,472) (P &lt; .001). Discordance rates between frozen section and permanent section remained low and similar (2.0% [33/1,607] vs 2.7% [40/1,472], P = .24). There was no significant change in discordance with dedicated gastrointestinal subspecialty frozen section interpretation.

Conclusions
Relocation of FSS and dedicated subspecialty interpretation may improve surgeon satisfaction but can also create workflow challenges. Pathology departments need to achieve a balance between satisfaction and adequacy to establish best frozen section coverage models.
Chemosensory Alterations and Impact on Quality of Life in Persistent Alcohol Drinkers
Authors: Agarwal Khushbu , Luk Jeremy W , Manza Peter , McDuffie Christian , To Leann , Jaime-Lara Rosario B , Stangl Bethany L , Schwandt Melanie L , Momenan Reza , Goldman David , Diazgranados Nancy , Ramchandani Vijay A , Joseph Paule V 
Published: October 2022

Abstract

Background
Heavy alcohol consumption-associated chemosensory dysfunction is understudied, and early detection can help predict disease-associated comorbidities, especially those related to four quality of life (QOL) domains (physical, psychological, social and environment). We examined self-reports of chemosensory ability of individuals with different alcohol drinking behaviors and their association with changes in QOL domains.

Methods
Participants (n = 466) were recruited between June 2020 and September 2021 into the NIAAA COVID-19 Pandemic Impact on Alcohol study. Group-based trajectory modeling was used to categorize participants without any known COVID-19 infection into three groups (non-drinkers, moderate drinkers and heavy drinkers) based on their Alcohol Use Disorders Identification Test consumption scores at four different time points (at enrollment, week 4, week 8 and week 12). Linear mixed models were used to examine chemosensory differences between these groups. The associations between chemosensory abilities and QOL were determined in each group.

Results
We observed significant impairment in self-reported smell ability of heavy drinking individuals compared to non-drinkers. In contrast, taste ability showed marginal impairment between these groups. There were no significant differences in smell and taste abilities between the moderate and non-drinking groups. Heavy drinkers’ impairment in smell and taste abilities was significantly associated with deterioration in their physical, psychological, social and environmental QOL.

Conclusion
Persistent heavy drinking was associated with lower chemosensory ability. Heavy drinkers’ reduced smell and taste function and association with poorer QOL indicate that early assessment of chemosensory changes may be crucial in identifying poorer well-being outcomes in heavy drinkers at risk for alcohol use disorder.
Do tiny contributions make a difference? Reply to Barnett
Authors: Montminy Martin 
Published: October 2022

Abstract
Would a tiny contribution such as the addition of one drop of water to the canteen of a thirsty person relieve her suffering? According to Barnett’s 2017 paper ‘No free lunch’, the answer is ‘yes’: even tiny contributions can make a morally relevant difference. To defend this answer, Barnett raises an objection against the rival view that tiny contributions never make any difference. I argue that we should reject both Barnett’s and the rival view. I propose an alternative account that reflects the vagueness at play in the outcome of tiny contributions and entails that, in a range of cases, it is indeterminate whether these contributions make any difference.
Prediction of drug-likeness using graph convolutional attention network
Authors: Sun Jinyu , Wen Ming , Wang Huabei , Ruan Yuezhe , Yang Qiong , Kang Xiao , Zhang Hailiang , Zhang Zhimin , Lu Hongmei 
Published: October 2022

AbstractMotivationThe drug-likeness has been widely used as a criterion to distinguish drug-like molecules from non-drugs. Developing reliable computational methods to predict the drug-likeness of compounds is crucial to triage unpromising molecules and accelerate the drug discovery process.ResultsIn this study, a deep learning method was developed to predict the drug-likeness based on the graph convolutional attention network (D-GCAN) directly from molecular structures. Results showed that the D-GCAN model outperformed other state-of-the-art models for drug-likeness prediction. The combination of graph convolution and attention mechanism made an important contribution to the performance of the model. Specifically, the application of the attention mechanism improved accuracy by 4.0%. The utilization of graph convolution improved the accuracy by 6.1%. Results on the dataset beyond Lipinski’s rule of five space and the non-US dataset showed that the model had good versatility. Then, the billion-scale GDB-13 database was used as a case study to screen SARS-CoV-2 3C-like protease inhibitors. Sixty-five drug candidates were screened out, most substructures of which are similar to these of existing oral drugs. Candidates screened from S-GDB13 have higher similarity to existing drugs and better molecular docking performance than those from the rest of GDB-13. The screening speed on S-GDB13 is significantly faster than screening directly on GDB-13. In general, D-GCAN is a promising tool to predict the drug-likeness for selecting potential candidates and accelerating drug discovery by excluding unpromising candidates and avoiding unnecessary biological and clinical testing.Availability and implementationThe source code, model and tutorials are available at https://github.com/JinYSun/D-GCAN. The S-GDB13 database is available at https://doi.org/10.5281/zenodo.7054367.Supplementary informationSupplementary data are available at Bioinformatics online.
Long-term efficacy, safety, and tolerability of a subcutaneous immunoglobulin 16.5% (cutaquig®) in the treatment of patients with primary immunodeficiencies
Authors: Kobayashi Roger H , Litzman Jiří , Melamed Isaac , Mandujano J Fernando , Kobayashi Ai Lan , Ritchie Bruce , Geng Bob , Atkinson T Prescott , Rehman Syed , Höller Sonja , Turpel-Kantor Eva , Kreuwel Huub , Speer J C , Gupta Sudhir 
Published: October 2022

Abstract
A prospective study and its long-term extension examined whether weekly treatment of patients with primary immunodeficiencies (PIDs) with a 16.5% subcutaneous immunoglobulin (SCIg; cutaquig®) confers acceptable efficacy, safety, and tolerability over a follow-up of up to 238 weeks (&gt;4 years). Seventy-five patients received 4462 infusions during up to 70 weeks of follow-up in the main study and 27 patients received 2777 infusions during up to 168 weeks of follow-up in the extension. In the main study, there were no serious bacterial infections (SBIs), and the annual rate of other infections was 3.3 (95% CI 2.4, 4.5). One SBI was recorded in the extension, for an SBI rate of 0.02 (upper 99% CI 0.19). The annual rate of all infections over the duration of the extension study was 2.2 (95% CI 1.2, 3.9). Only 15.0% (1085) of 7239 infusions were associated with infusion site reactions (ISRs), leaving 85.0% (6153) of infusions without reactions. The majority of ISRs were mild and transient. ISR incidence decreased over time, from 36.9% to 16% during the main study and from 9% to 2.3% during the extension. The incidence of related systemic adverse events was 14.7% in the main study and 7.4% in the extension. In conclusion, this prospective, long-term study with cutaquig showed maintained efficacy and low rates of local and systemic adverse reactions in PID patients over up to 238 weeks of follow-up.