bluuebunny/crossref_metadata_2025_split huggingface dataset:
Pt Nanoelectrodes Sealed in Quartz Capillaries Modified with Underpotential‐Deposited Bismuth for Formic Acid Electrooxidation
Authors: Battistel Dario , Citron Alberto , Veclani Daniele , Daniele Salvatore 
Published: August 2022

AbstractPlatinum disk nano‐ and micro‐electrodes with radii in the range 40 nm–12.5 μm were fabricated using quartz capillaries and the laser‐puller assisted approach. The hydrogen underpotential deposition (H‐UPD), performed in a 0.5 M H2SO4 aqueous solution, revealed that the nanoelectrodes, with radii of 160 nm and less, displayed extraordinarily large surface areas, which in terms of roughness factors (RFs, i. e., the ratio of the real surface areas to the geometric surface areas) were in the range 1030–3600. This finding was attributed to diffusion of adsorbed species at the Pt/quartz interface along portions of the Pt wires sealed within the glass. RFs between 2 and 3 were instead found at the microelectrodes. Similar results were also obtained with underpotential‐deposited metallic bismuth. In this case, diffusion of Bi adatoms onto the Pt surface was hindered to some extent, providing a RF value of 172. Bi‐modified Pt nano‐ and micro‐electrodes were employed to study the electrooxidation of HCOOH, which is of interest in the field of fuel cells. It was found that the nanoelectrode displayed higher activity towards the electrooxidation of HCOOH and tolerance to CO poisoning, compared to the microelectrode.
Inhibition of Urease by Hydroquinones: A Structural and Kinetic Study
Authors: Mazzei Luca , Cianci Michele , Ciurli Stefano 
Published: August 2022

AbstractHydroquinones are a class of organic compounds abundant in nature that result from the full reduction of the corresponding quinones. Quinones are known to efficiently inhibit urease, a NiII‐containing enzyme that catalyzes the hydrolysis of urea to yield ammonia and carbonate and acts as a virulence factor of several human pathogens, in addition to decreasing the efficiency of soil organic nitrogen fertilization. Here, we report the molecular characterization of the inhibition of urease from Sporosarcina pasteurii (SPU) and Canavalia ensiformis (jack bean, JBU) by 1,4‐hydroquinone (HQ) and its methyl and tert‐butyl derivatives. The 1.63‐Å resolution X‐ray crystal structure of the SPU‐HQ complex discloses that HQ covalently binds to the thiol group of αCys322, a key residue located on a mobile protein flap directly involved in the catalytic mechanism. Inhibition kinetic data obtained for the three compounds on JBU reveals the occurrence of an irreversible inactivation process that involves a radical‐based autocatalytic mechanism.
“Crystal memory” Affects the Properties of Peptide Hydrogels – The Case of the Cyclic Tyr‐Tyr dipeptide
Authors: Chotera‐Ouda Agata , Jeziorna Agata , Kaźmierski Sławomir , Dolot Rafał , Dudek Marta K. , Potrzebowski Marek J. 
Published: August 2022

AbstractIn this work a relationship between the crystal form and morphology and rheological properties of peptide‐based hydrogels is examined. We show, that under favorable circumstances a correlation between a starting solid material and a self‐assembly processes in solution can exist, leading to different properties of a resulting soft matter. This observation, together with an in‐depth analysis of the influence of stereochemistry of self‐assembled (ll) and (dl) Tyr‐Tyr cyclic dipeptides (cYY) on the observed relationship between gelation and crystallization allowed us to gain a deeper understanding of the peptide hydrogelation processes at a molecular level, using liquid state NMR, rheological studies and scanning electron microscopy. In the course of our studies, several crystal forms of (ll)‐cYY has been discovered and described in details using single crystal X‐ray diffraction, as well as advanced solid state NMR, X‐ray diffraction of powders, thermal analysis, FTIR, circular dichroism and crystal structure prediction (CSP) calculations. Subsequently, we found that while (ll)‐cYY easily assembles into hydrogels with different properties depending on the starting solid form, (dl)‐cYY always precipitated as one crystal form in the tested conditions. Molecular‐level justification for this observation is given.
Modelling fast pyrolysis of biomass in a fluidized bed reactor
Authors: Troiano Maurizio , Ianzito Valeria , Solimene Roberto , Ganda Elvis Tinashe , Salatino Piero 
Published: August 2022

AbstractA compartmental one‐dimensional model of a fluidized bed pyrolytic converter of biomass is presented. Reference conditions are those of non‐catalytic fast pyrolysis of biomass in a shallow fluidized bed with external regeneration of the bed material. The fate of biomass and of the resulting char has been modelled by considering elutriation of biomass and char particles, char attrition as well as bed drain/regeneration. The course of primary and secondary pyrolitic reactions is modelled according to a semi‐lumped reaction network using well‐established kinetic parameters taken from the literature. A specific focus of the present study is the role of the heterogeneous volatile–char secondary reactions, whose rate has been modelled by borrowing a kinetic expression from the neighbouring area of tar adsorption/decomposition over char. The results of computations highlight the relevance of heterogeneous volatile–char secondary reactions and of the closely associated control of char loading in the bed. The sensitivity of the reactor performance to char elutriation and attrition, to proper management of bed drain/regeneration, and to control of gas phase backmixing is demonstrated. Model results provide useful guidelines for optimal design and control of fluidized bed pyrolyzers and pinpoint future research priorities.
Effects of floating covers used for evaporation suppression on reservoir physical, chemical and biological water quality parameters
Authors: Bakhtiar Mahsa , Aminzadeh Milad , Taheriyoun Masoud , Or Dani , Mashayekh Emad 
Published: August 2022

AbstractIncreasing demand for freshwater in arid regions with chronic water shortage calls for expansion of water storage for drought periods while protecting storage from evaporative losses. A cost‐effective and scalable method for evaporation suppression uses floating elements; however, little is known regarding biochemical and water quality effects under these covers. Two identical reservoirs with area of 25 m2 and depth of 2 m were used to investigate the influence of floating covers on water quality parameters for a period of one year (2019–2020). One of the reservoirs was covered with Styrofoam discs, and results were compared with the uncovered one. Results showed that the evaporation suppression efficiency of floating discs gradually decreased from 80% in spring to about 60% in winter. The comparison between reservoirs revealed that the presence of floating covers decreased pH, electrical conductivity (EC), total dissolved solids (TDS) and dissolved oxygen by 11%, 11%, 15% and 36%, respectively. We observed an increase in nitrate (30%), phosphate (27%) and ammonia (95%) concentrations in the covered reservoir. Results also demonstrated more concentration of biological populations such as algae and protozoa in the uncovered reservoir. The findings highlight improvement of certain water quality parameters in covered reservoirs such as EC and TDS with potential impacts on irrigation systems and soil health and salinity constraints.
Comparison and selection of probiotic Lactobacillus from human intestinal tract and traditional fermented food in vitro via PCA, unsupervised clustering algorithm, and heat‐map analysis
Authors: Zhang Longfei , Qu Hengxian , Liu Xiaoxiao , Li Qiming , Liu Yang , Wang Wenqiong , Chen Dawei , Xiao Lixia , Gu Ruixia 
Published: August 2022

AbstractTraditional fermented products and human intestines are rich sources of Lactobacillus strains which may have remarkable probiotic properties. In the present study, the probiotic properties of 40 Lactobacillus strains isolated from intestinal tracts of longevity population and traditional fermented food in China were determined, including the survival rates in simulated gastric acid and bile salt, aggregation, hydrophobicity, adhesion rate, antioxidant ability (ferric reducing antioxidant power), and antimicrobial ability. The differences between human strains and nonhuman strains were compared via t‐test and principal component analysis (PCA). The significant differences were found in the survival rate at 0.3% bile salt, adhesion ability of the strains, and antioxidant ability of the fermentation broth (p < .05). The results of PCA showed that the first principal component (PC1) score of human strains was significantly higher than that of nonhuman strains (p < .01). And some probiotic Lactobacillus were selected for further application based on the unsupervised clustering algorithm, heat‐map analysis, and K‐means algorithm. Four strains, CS128, CS39, CS01, and CS1301, along with Lactobacillus rhamnosus GG (LGG) were divided into cluster I. The four strains, all isolated from human tracts, have been selected. Thus, human Lactobacillus has better probiotic potential and application prospects than strains from the nonhuman source. PCA, the unsupervised clustering algorithm, and heat‐map analysis can be used to analyze and select Lactobacillus visually and effectively.
Do Health Care Organizations Have Legitimate Responsibilities beyond the Delivery of Health Care? Insights from Citizenship Theory
Authors: Taylor Lauren A. , Lapite Folasade C. , Berry Kelsey N. 
Published: August 2022

AbstractMany health care organizations made public commitments to become antiracist in the wake of George Floyd's murder. These actions raise questions about the appropriateness of health care's engagement in racial justice and social justice movements generally. We argue that health care organizations can be usefully thought of as having two roles: a functional role to care for the sick and a meta‐role as an organizational citizen. Fulfilling the role of citizen may require participating in the pursuit of social justice, including efforts to achieve racial equity. The demands of these two roles will need to be balanced, but the role of organizational citizen has been largely ignored and merits serious attention.
Intrinsic brain activity patterns across large‐scale networks predict reciprocity propensity
Authors: Li Ting , Pei Zhaodi , Zhu Zhiyuan , Wu Xia , Feng Chunliang 
Published: August 2022

AbstractReciprocity is prevalent across human societies, but individuals are heterogeneous regarding their reciprocity propensity. Although a large body of task‐based brain imaging measures has shed light on the neural underpinnings of reciprocity at group level, the neural basis underlying the individual differences in reciprocity propensity remains largely unclear. Here, we combined brain imaging and machine learning techniques to individually predict reciprocity propensity from resting‐state brain activity measured by fractional amplitude of low‐frequency fluctuation. The brain regions contributing to the prediction were then analyzed for functional connectivity and decoding analyses, allowing for a data‐driven quantitative inference on psychophysiological functions. Our results indicated that patterns of resting‐state brain activity across multiple brain systems were capable of predicting individual reciprocity propensity, with the contributing regions distributed across the salience (e.g., ventrolateral prefrontal cortex), fronto‐parietal (e.g., dorsolateral prefrontal cortex), default mode (e.g., ventromedial prefrontal cortex), and sensorimotor (e.g., supplementary motor area) networks. Those contributing brain networks are implicated in emotion and cognitive control, mentalizing, and motor‐based processes, respectively. Collectively, these findings provide novel evidence on the neural signatures underlying the individual differences in reciprocity, and lend support the assertion that reciprocity emerges from interactions among regions embodied in multiple large‐scale brain networks.
Partially automated driving has higher workload than manual driving: An on‐road comparison of three contemporary vehicles with SAE Level 2 features
Authors: Kim Jisun , Revell Kirsten , Langdon Pat , Bradley Mike , Politis Ioannis , Thompson Simon , Skrypchuk Lee , O'Donoghue Jim , Richardson Joy , Stanton Neville A. 
Published: August 2022

AbstractVehicles with SAE Level 2 automated features are already in active use on the road, and vehicles with Level 3 or 4 will be with us soon. Although the vehicles provide support for longitudinal and lateral control, partially automated driving experience is sometimes more demanding than manual driving. However, the effects of automated driving on workload in naturalistic conditions have not been extensively investigated, as most studies have been undertaken in driving simulators. This study aims to extend the current understanding about workload in partially automated driving on public roads. Drivers' perceived workload was assessed after conducting manual and automated driving activities using a small sample (N = 8). They performed driving tasks in three contemporary vehicles with SAE Level 2 features, in highway and urban environments. The comparative findings revealed that drivers' perceived workload was higher in partially automated driving than manual driving. Furthermore, perceived workload was higher in urban environments than highway environments and in less experienced drivers than more experienced drivers. Although the findings may need to be interpreted with caution due to the small sample size, they provide a future research agenda that can be built upon.
Case studies of robots and automation as health/safety interventions in small manufacturing enterprises
Authors: Lowe Brian D. , Hayden Marie , Albers James , Naber Steven 
Published: August 2022

AbstractThis article reviews the experiences of 63 case studies of small businesses (<250 employees) with manufacturing automation equipment acquired through a health/safety intervention grant program. The review scope included equipment technologies classified as industrial robots (n = 17), computer numerical control (CNC) machining (n = 29), or other programmable automation systems (n = 17). Descriptions of workers' compensation (WC) claim injuries and identified risk factors that motivated the acquisition of the equipment were extracted from grant applications. Other aspects of the employer experiences, including qualitative and quantitative assessment of effects on risk factors for musculoskeletal disorders (MSD), effects on productivity, and employee acceptance of the intervention were summarized from the case study reports. Case studies associated with a combination of large reduction in risk factors, lower cost per affected employee, and reported increases in productivity were CNC stone cutting system, CNC/vertical machining system, automated system for bottling, CNC/routing system for plastics products manufacturing, and a CNC/Cutting system for vinyl/carpet. Six case studies of industrial robots reported quantitative reductions in MSD risk factors in these diverse manufacturing industries: snack foods; photographic film, paper, plate, and chemical; machine shops; leather goods and allied products; plastic products; and iron and steel forging. This review of health/safety intervention case studies indicates that advanced (programmable) manufacturing automation, including industrial robots, reduced workplace musculoskeletal risk factors, and improved process productivity in most cases.
A relational view of shiftwork: Co‐scheduling with higher performers
Authors: Downes Patrick E. , Lee Ella Sareum 
Published: August 2022

AbstractResearch in HR has devoted little attention to the practice of scheduling shift workers into times and places to conduct their work. Relying upon the growing literature related to relational HR, we propose a relational view of scheduling that focuses on how employees' social contexts—particularly their being co‐scheduled with higher performers—relate to changes in performance over time. We apply resource dependence and social learning theories to describe how employees' performance over time depends upon their working alongside higher performers. Higher performers consume limited resources (thereby constraining peers' performance in the short term), yet also provide instructive role models for learning new skills (thereby elevating peers' performance over the longer term). We further hypothesize these effects are stronger for employees who are newer to the firm in contrast to those with more experience. We analyze scheduling and performance data from 7,893 retail sales representatives over a 1‐year period. Results show co‐scheduling with higher performers has an immediate negative effect on employee performance, but is positively related to employee performance over time. Unexpectedly, co‐scheduling effects were present for all employees and not only for those new to the organization. Our study points to the need for HR research on employee scheduling to better understand how shift workers' schedules provide the relational context for their work. The research offers several theoretical contributions in understanding the peer effects of higher performers, and we offer practical implications for managers seeking to design employees' schedules to encourage organizationally advantageous relationships between coworkers.
Sex differences in metastatic surgery following diagnosis of synchronous metastatic colorectal cancer
Authors: Ljunggren Malin , Weibull Caroline E. , Palmer Gabriella , Osterlund Emerik , Glimelius Bengt , Martling Anna , Nordenvall Caroline 
Published: August 2022

AbstractThe aim was to investigate gender differences in the likelihood to receive metastatic surgery, and to compare overall survival between men and women, among patients with synchronous metastatic colorectal cancer (mCRC) in a population‐based setting. All Swedish adult patients diagnosed with synchronous mCRC in 2007‐2016 were identified using the nationwide colorectal cancer database (CRCBaSe). Unadjusted and adjusted odds ratios (ORs) with 95% confidence intervals (CIs) were estimated using logistic regression, comparing the odds of receiving treatment. The Kaplan‐Meier method was used to calculate survival proportions and Cox regression models to estimate hazard ratios (HRs) and 95% CIs of all‐cause mortality rates. All multivariable models were adjusted for age, ASA score, Charlson comorbidity index, year of diagnosis, location of primary tumor and single or multiple metastatic locations. A total of 12 201 patients met the study criteria. Women received 23% less metastatic surgery for mCRC (adjusted OR = 0.77, CI:0.69‐0.86) and experienced a slightly higher mortality following diagnosis (adjusted HR = 1.09, CI:1.05‐1.14). In analyses restricted to patients who received metastatic surgery, no significant differences in mortality were found. In conclusion, this population‐based study showed that women less often received metastatic surgery of mCRC and experienced slightly higher all‐cause mortality compared with men. The differences persisted despite adjustments of patient and cancer characteristics. Gender differences in receiving treatment are unacceptable if the underlying explanation cannot be motivated. Further studies are needed to understand if the differences are based on sex (i.e., biology) or gender (including clinically unmotivated differences in treatment approach).
ROS1 genomic rearrangements are rare actionable drivers in microsatellite stable colorectal cancer
Authors: Akhoundova Dilara , Hussung Saskia , Sivakumar Smruthy , Töpfer Antonia , Rechsteiner Markus , Kahraman Abdullah , Arnold Fabian , Angst Florian , Britschgi Christian , Zoche Martin , Moch Holger , Weber Achim , Sokol Ethan , Fritsch Ralph M. 
Published: August 2022

Abstractc‐Ros oncogene 1, receptor tyrosine kinase (ROS1) genomic rearrangements have been reported previously in rare cases of colorectal cancer (CRC), yet little is known about the frequency, molecular characteristics, and therapeutic vulnerabilities of ROS1‐driven CRC. We analyzed a clinical dataset of 40 589 patients with CRC for ROS1 genomic rearrangements and their associated genomic characteristics (Foundation Medicine, Inc [FMI]). We moreover report the disease course and treatment response of an index patient with ROS1‐rearranged metastatic CRC. ROS1 genomic rearrangements were identified in 34 (0.08%) CRC samples. GOPC‐ROS1 was the most common ROS1 fusion identified (11 samples), followed by TTC28‐ROS1 (3 samples). Four novel 5′ gene partners of ROS1 were identified (MCM9, SRPK1, EPHA6, P4HA1). Contrary to previous reports on fusion‐positive CRC, ROS1‐rearrangements were found exclusively in microsatellite stable (MSS) CRCs. KRAS mutations were significantly less abundant in ROS1‐rearranged vs ROS1 wild type cases. The index patient presented with chemotherapy‐refractory metastatic right‐sided colon cancer harboring GOPC‐ROS1. Molecularly targeted treatment with crizotinib induced a rapid and sustained partial response. After 15 months on crizotinib disseminated tumor progression occurred and KRAS Q61H emerged in tissue and liquid biopsies. ROS1 rearrangements define a small, yet therapeutically actionable molecular subgroup of MSS CRC. In summary, the high prevalence of GOPC‐ROS1 and noncanonical ROS1 fusions pose diagnostic challenges. We advocate NGS‐based comprehensive molecular profiling of MSS CRCs that are wild type for RAS and BRAF and patient enrollment in precision trials.
Molecular mechanisms from reaction coordinate graph enabled multidimensional free energies illustrated on water dimer hydrogen bonding
Authors: Bruce‐Chwatt Tomás , Naidoo Kevin J. 
Published: August 2022

AbstractComputing the free energies of molecular mechanisms in multidimensional space relies on combinations of geometrically complex reaction coordinates. We show how a graph theory implementation reduces complexity, and illustrate this on the arrangements of hydrogen bonding of a water dimer. The reaction coordinates and forces are computed using graphs that define the dependencies on the atoms in the Free Energy from Adaptive Reaction Coordinate Forces (FEARCF) library. The library can be interfaced with classical molecular dynamics as well as quantum molecular dynamics packages. Multidimensional interdependent reaction coordinates are constructed to produce complex free energy hypersurfaces. The reaction coordinates are graphed from atomic and molecular components to define points, distances, vectors, angles, planes and combinations thereof. The resultant free energy surfaces that are a function of the distance, angles, planes, and so on, can represent molecular mechanisms in reduced dimensions from the component atomic Cartesian coordinate degrees of freedom. The FEARCF library can be interfaced with any molecular package. Here, we demonstrate the link to NWChem to compute a hyperdimensional DFT (aug‐cc‐pVDZ basis set and X3LYP exchange correlation functionals) free energy space of a water dimer. Analysis of the water dimer free energy hypervolume reveals that while the chain and cyclic hydrogen bonding configurations are located in stable minimum energy wells, the bifurcated hydrogen bond configuration is a gateway to instability and dimer dissociation.