bluuebunny/crossref_metadata_2025_split huggingface dataset:
Better performance of Hartree–Fock over DFT: a quantum mechanical investigation on pyridinium benzimidazolate types of zwitterions in the light of localization/delocalization issues
Authors: Sitha Sanyasi 
Published: September 2023

Abstract
Context
With the advent of fast computing facilities, combined with rapid emerges of many new and intricate quantum mechanical functionals, computations with pure Hartree–Fock (HF) theory are now-a-days regarded as trivial or obsolete, or even considered as not reliable by many researchers. Consequently, current trends in computational chemistry show extensive use of post-HF theories for smaller molecular systems and various DFT methods for organic and inorganic chemistry related problems (larger molecules/systems). In this contribution, I have tried to show that sometimes, HF might be more suitable over DFT methodologies in addressing structure–property correlations. Molecules studied here were previously synthesized by Boyd in 1966 and important experimental data were produced by Alcalde and co-workers in 1987. Comparison of computed and experimental results clearly shows that HF method was more effective in reproducing the experimental data compared to especially the DFT methodologies. Reliability of HF method was further assured from the very similar results shown by the CCSD, CASSCF, CISD and QCISD methods. Current study also indicates that the localization issue associated with HF proved to be advantageous over delocalization issue of DFT based methodologies, in correctly describing the structure–property correlation for zwitterion systems.

Methods
All computations were performed with Gaussian 09. A wide-range of quantum mechanical methodologies, HF, B3LYP, CAM-B3LYP, BMK, B3PW91, TPSSh, LC-ωPBE, M06-2X, M06-HF, ωB97xD, MP2, CASSCF, CCSD, QCISD, CISD and semi-empirical methods like, Huckel, CNDO, AM1, PM3MM and PM6, were used for investigations.

Graphical abstract
Improvement of the transmission efficiency in electric vehicles by using double staggered helical gears with shortened teeth
Authors: Gonzalez-Perez Ignacio , Fuentes-Aznar Alfonso 
Published: September 2023

AbstractThe application of double staggered helical gears with shortened teeth is proposed to increase the efficiency of gear reducers applied in electric vehicles. The staggered helical gears are designed with short addendum and dedendum as well as a phase angle between their two parts. Reduction of power losses is achieved by avoiding contact between tooth surfaces where the sliding velocities are larger, since the meshing occurs in areas close to the pitch circle during a longer period of the cycle of meshing. The calculation of the efficiency is based on the application of the finite element method through two algorithms for post-processing the obtained results. The first one is based on the use of tangential forces and sliding velocities to compute the power losses along the cycle of meshing. The second one is based on the determination of the input and output powers through the torques and velocities at the pinion and gear reference nodes of the finite element model. A constant friction coefficient is being considered between the contacting tooth surfaces for all the geometries. Several two-stage gear transmissions are analyzed and compared, considering standard helical gears and their counterpart double staggered helical gears with shortened teeth, different facewidth-to-module ratios, and different helix angles. The results show an improvement in the efficiency about 1.8 percentile points among the compared geometries.
The role of gadolinium-based contrast agents in magnetic resonance imaging structured reporting and data systems (RADS)
Authors: Parillo Marco , Mallio Carlo Augusto , Van der Molen Aart J. , Rovira Àlex , Dekkers Ilona A. , Karst Uwe , Stroomberg Gerard , Clement Olivier , Gianolio Eliana , Nederveen Aart J. , Radbruch Alexander , Quattrocchi Carlo Cosimo ,   ESMRMB-GREC Working Group
Published: September 2023

AbstractAmong the 28 reporting and data systems (RADS) available in the literature, we identified 15 RADS that can be used in Magnetic Resonance Imaging (MRI). Performing examinations without using gadolinium-based contrast agents (GBCA) has benefits, but GBCA administration is often required to achieve an early and accurate diagnosis. The aim of the present review is to summarize the current role of GBCA in MRI RADS. This overview suggests that GBCA are today required in most of the current RADS and are expected to be used in most MRIs performed in patients with cancer. Dynamic contrast enhancement is required for correct scores calculation in PI-RADS and VI-RADS, although scientific evidence may lead in the future to avoid the GBCA administration in these two RADS. In Bone-RADS, contrast enhancement can be required to classify an aggressive lesion. In RADS scoring on whole body-MRI datasets (MET-RADS-P, MY-RADS and ONCO-RADS), in NS-RADS and in Node-RADS, GBCA administration is optional thanks to the intrinsic high contrast resolution of MRI. Future studies are needed to evaluate the impact of the high T1 relaxivity GBCA on the assignment of RADS scores.
Maximizing flow rate in single paper layer, rapid flow microfluidic paper-based analytical devices
Authors: Macleod Briongos Iain , Call Zachary D. , Henry Charles S. , Bark David L. 
Published: September 2023

AbstractSmall, single-layer microfluidic paper-based analytical devices (µPADs) offer potential for a range of point-of-care applications; however, they have been limited to low flow rates. Here, we investigate the role of laser cutting paper channels in maximizing flow rate in small profile devices with limited fluid volumes. We demonstrate that branching, laser-cut grooves can provide a 59.23–73.98% improvement in flow rate over a single cut, and a 435% increase over paper alone. These design considerations can be applied to more complex microfluidic devices with the aim of increasing the flow rate, and could be used in stand-alone channels for self-pumping.
On the Wave Equation with Space Dependent Coefficients: Singularities and Lower Order Terms
Authors: Discacciati Marco , Garetto Claudia , Loizou Costas 
Published: September 2023

AbstractThis paper complements the study of the wave equation with discontinuous coefficients initiated in (Discacciati et al. in J. Differ. Equ.319 (2022) 131–185) in the case of time-dependent coefficients. Here we assume that the equation coefficients are depending on space only and we formulate Levi conditions on the lower order terms to guarantee the existence of a very weak solution as defined in (Garetto and Ruzhansky in Arch. Ration. Mech. Anal.217 (2015) 113–154). As a toy model we study the wave equation in conservative form with discontinuous velocity and we provide a qualitative analysis of the corresponding very weak solution via numerical methods.
Electrical transport properties of YBa2Cu3Oy implanted by CdS nanoparticles: nanoparticle size effect
Authors: Hkiri Khaoula , Mohamed Hamza Elsayed Ahmed , Shahzad Nimra , Bouchoucha Ines , Maaza Malik , Zouaoui Mouldi 
Published: September 2023

AbstractCadmium sulfide nanoparticles size effects on the superconducting properties of YBa2Cu3Oy compound were investigated in details. Solid-state reaction method was used for the synthesis of samples with additional amounts of CdS nanoparticles with sizes 6 nm and 12 nm and an additional amount x = 0.1 wt%. Synthesis of cadmium nanoparticles was done by using aqueous methods and they were characterized by using transmission electron microscopy (TEM), X-ray diffraction (XRD). Optical absorption measurement of the as-synthesized nanoparticles was carried out, and the specific surface areas of the sample were analyzed using a surface area and porosity analyzer. Electrical resistivity and transport critical current densities were measured by using the four-probe technique. The measurements revealed that CdS (6 nm) added samples exhibit higher energy pinning and current densities as compared to pure YBa2Cu3Oy and with additional CdS (12 nm). This implies that the size reduction of CdS can give rise to effective pinning centers which can enhance the superconducting properties in the Y-123 materials.
Danish Prostate Registry (DanProst) – an Updated Version of the Danish Prostate Cancer Registry, Methodology, and Early Results
Authors: Stroomberg Hein Vincent , Larsen S. Benzon , Lanthén G. Samsø , Nielsen T. Kjaer , Helgstrand J. T. , Brasso K , Røder A 
Published: September 2023

AbstractIn 2016, we introduced the Danish Prostate Cancer Registry (DaPCaR) which was built on the National Pathology Register from 1995 to 2011. DaPCaR was laborious to use as most data had to be manually imputed with no regular updates. In here we present a new comprehensive centralized prostate registry called the Danish Prostate Registry (DanProst), which includes all men having undergone any histological evaluation of prostate tissue merged with laboratory-, treatment-, prescription data as well as vital status. Here the data included and the methodology of DanProst are described. DanProst is built upon all men with a histological assessment of the prostate from the Danish National Registry for Pathology. The primary histology and potential prostate cancer histological diagnosis for each unique individual is extracted and translated by newly made algorithms for topography, procedure, diagnostic conclusion, and pathological staging. Further information is added from DaPCaR, the CPR Registry, the Danish Cause of Death Registry, the Danish Cancer Registry, the National Patient Registry, the Danish Register of Laboratory Results for Research, and the Danish National Prescription Registry. The translation algorithms were validated based on the comparison with DaPCaR in the period 2010–2016. DanProst includes 190,422 men. A total of 95,152 (50%) men are diagnosed with prostate cancer until 2021. Median diagnostic PSA was 11 ng/ml, most men are diagnosed by ultrasound-guided biopsy (N = 63,751; 67%), and most frequently defined primary treatment was radical prostatectomy (N = 14,778; 19%). DanProst to DaPCaR coherency was > 99%, 95%, and 94% for the primary histological procedure, primary histological conclusion, and diagnostic histological conclusion, respectively. DanProst is a continuously updated, centrally kept, validated registry with automatic integration of data from other national registries, allowing for contemporary nationwide analysis in men with histological assessment of the prostate.
Neuroprotective Effects of CXCR2 Antagonist SB332235 on Traumatic Brain Injury Through Suppressing NLRP3 Inflammasome
Authors: Zhao Ke , Zhou Xinkui , Chen Mengyuan , Gou Lingshan , Mei Daoqi , Gao Chao , Zhao Shuai , Luo Shuying , Wang Xiaona , Tan Tao , Zhang Yaodong 
Published: September 2023

AbstractThe inflammatory process mediated by nucleotide-binding oligomerization domain (NOD)-like receptor family pyrin domain comprising 3 (NLRP3) inflammasome plays a predominant role in the neurological dysfunction following traumatic brain injury (TBI). SB332235, a highly selective antagonist of chemokine receptor 2 (CXCR2), has been demonstrated to exhibit anti-inflammatory properties and improve neurological outcomes in the central nervous system. We aimed to determine the neuroprotective effects of SB332235 in the acute phase after TBI in mice and to elucidate its underlying mechanisms. Male C57BL/6J animals were exposed to a controlled cortical impact, then received 4 doses of SB332235, with the first dose administered at 30 min after TBI, followed by additional doses at 6, 24, and 30 h. Neurological defects were assessed by the modified neurological severity score, while the motor function was evaluated using the beam balance and open field tests. Cognitive performance was evaluated using the novel object recognition test. Brain tissues were collected for pathological, Western blot, and immunohistochemical analyses. The results showed that SB332235 significantly ameliorated TBI-induced deficits, including motor and cognitive impairments. SB332235 administration suppressed expression of both CXCL1 and CXCR2 in TBI. Moreover, SB332235 substantially mitigated the augmented expression levels and activation of the NLRP3 inflammasome within the peri-contusional cortex induced by TBI. This was accompanied by the blocking of subsequent production of pro-inflammatory cytokines. Additionally, SB332235 hindered microglial activity induced by TBI. These findings confirmed the neuroprotective effects of SB332235 against TBI, and the involved mechanisms were in part due to the suppression of NLRP3 inflammasome activity. This study suggests that SB332235 may act as an anti-inflammatory agent to improve functional outcomes in brain injury when applied clinically.
The Curious Layperson: Fine-Grained Image Recognition Without Expert Labels
Authors: Choudhury Subhabrata , Laina Iro , Rupprecht Christian , Vedaldi Andrea 
Published: September 2023

AbstractMost of us are not experts in specific fields, such as ornithology. Nonetheless, we do have general image and language understanding capabilities that we use to match what we see to expert resources. This allows us to expand our knowledge and perform novel tasks without ad-hoc external supervision. On the contrary, machines have a much harder time consulting expert-curated knowledge bases unless trained specifically with that knowledge in mind. Thus, in this paper we consider a new problem: fine-grained image recognition without expert annotations, which we address by leveraging the vast knowledge available in web encyclopedias. First, we learn a model to describe the visual appearance of objects using non-expert image descriptions. We then train a fine-grained textual similarity model that matches image descriptions with documents on a sentence-level basis. We evaluate the method on two datasets (CUB-200 and Oxford-102 Flowers) and compare with several strong baselines and the state of the art in cross-modal retrieval. Code is available at: https://github.com/subhc/clever.
Technical efficiency of the urban gas industry in china
Authors: Li Fan , Wu Xiaokun , Phillips Michelle Andrea 
Published: September 2023

AbstractChina’s Paris Agreement Pledge and recent introduction of an Emissions Trading Scheme have created a need for information on where it makes the most economic sense to use different sources of energy. With lower carbon dioxide emissions, natural gas and liquefied petroleum gas provide cleaner sources of energy relative to coal. Although it is practically crucial to investigate the use of these two sources, empirical studies are limited due to lack of data. To fill the research gap, this paper studies the efficiency of natural gas and liquefied petroleum gas sector in China by using data from 24 major province-level divisions over the years 2006–2015. Efficiency is defined as the utility’s ability to produce the highest output given fixed inputs. We find that: (1) GDP per capita and high customer density are associated with higher levels of efficiency and (2) utilities that serve higher proportions of households (as opposed to industry and firms) are associated with lower levels of efficiency. Policy makers can use this information to address China’s energy needs due to rapid urbanization while also pursuing Paris Agreement goals.
An electrokinetic-biocementation study for clay stabilisation using carbonic anhydrase-producing bacteria
Authors: Mwandira Wilson , Mavroulidou Maria , Satheesh Anjali , Gunn Michael John , Gray Christopher , Purchase Diane , Garelick Jonathan 
Published: September 2023

AbstractThis study investigates the feasibility of biocementing clay soil underneath a railway embankment of the UK rail network via carbonic anhydrase (CA) biocementation, implementing the treatments electrokinetically. Compared to previous biocementation studies using the ureolytic route, the CA pathway is attractive as CA-producing bacteria can sequester CO2 to produce biocement. Clay soil samples were treated electrokinetically using biostimulation and bioaugmentation conditions to induce biocementation. The effects of the treatment were assessed in terms of undrained shear strength using the cone penetration test, moisture content, and calcium carbonate content measurements. Scanning electron microscopy (SEM) analyses were also conducted on soil samples before and after treatment to evaluate the reaction products. The results showed that upon biostimulation, the undrained shear strength of the soil increased uniformly throughout the soil, from 17.6 kPa (in the natural untreated state) to 106.6 kPa. SEM micrographs also showed a clear change in the soil structure upon biostimulation. Unlike biostimulation, bioaugmentation did not have the same performance, although a high amount of CaCO3 precipitates was detected, and bacteria were observed to have entered the soil. The prospects are exciting, as it was shown that it is possible to achieve a considerable strength increase by the biostimulation of native bacteria capturing CO2 while improving the soil strength, thus having the potential to contribute both to the resilience of existing railway infrastructure and to climate change mitigation.
Anti-inflammatory, Anti-fibrotic and Pro-cardiomyogenic Effects of Genetically Engineered Extracellular Vesicles Enriched in miR-1 and miR-199a on Human Cardiac Fibroblasts
Authors: Kmiotek-Wasylewska Katarzyna , Bobis-Wozowicz Sylwia , Karnas Elżbieta , Orpel Monika , Woźnicka Olga , Madeja Zbigniew , Dawn Buddhadeb , Zuba-Surma Ewa K. 
Published: September 2023

Abstract
Rationale
Emerging evidence indicates that stem cell (SC)- derived extracellular vesicles (EVs) carrying bioactive miRNAs are able to repair damaged or infarcted myocardium and ameliorate adverse remodeling. Fibroblasts represent a major cell population responsible for scar formation in the damaged heart. However, the effects of EVs on cardiac fibroblast (CFs) biology and function has not been investigated.

Objective
To analyze the biological impact of stem cell-derived EVs (SC-EVs) enriched in miR-1 and miR-199a on CFs and to elucidate the underlying molecular mechanisms.

Methods and Results
Genetically engineered human induced pluripotent stem cells (hiPS) and umbilical cord-derived mesenchymal stem cells (UC-MSCs) expressing miR-1 or miR-199a were used to produce miR-EVs. Cells and EVs were thoughtfully analyzed for miRNA expression using RT-qPCR method. Both hiPS-miRs-EVs and UC-MSC-miRs-EVs effectively transferred miRNAs to recipient CFs, however, hiPS-miRs-EVs triggered cardiomyogenic gene expression in CFs more efficiently than UC-MSC-miRs-EVs. Importantly, hiPS-miR-1-EVs exhibited cytoprotective effects on CFs by reducing apoptosis, decreasing levels of pro-inflammatory cytokines (CCL2, IL-1β, IL-8) and downregulating the expression of a pro-fibrotic gene – α-smooth muscle actin (α-SMA). Notably, we identified a novel role of miR-199a-3p delivered by hiPS-EVs to CFs, in triggering the expression of cardiomyogenic genes (NKX2.5, TNTC, MEF2C) and ion channels involved in cardiomyocyte contractility (HCN2, SCN5A, KCNJ2, KCND3). By targeting SERPINE2, miR-199a-3p may reduce pro-fibrotic properties of CFs, whereas miR-199a-5p targeted BCAM and TSPAN6, which may be implicated in downregulation of inflammation.

Conclusions
hiPS-EVs carrying miR-1 and miR-199a attenuate apoptosis and pro-fibrotic and pro-inflammatory activities of CFs, and increase cardiomyogenic gene expression. These finding serve as rationale for targeting fibroblasts with novel EV-based miRNA therapies to improve heart repair after myocardial injury.

Graphical Abstract
Incidental observation of bone modification by Crematogaster cf. liengmei (Hymenoptera: Formicidae) in Cape Town, South Africa
Authors: Adetimehin Adeyemi Daniel , Mole Calvin Gerald , Finaughty Devin Alexander , Heyns Marise 
Published: September 2023

AbstractDifferent taxa of insects have been reported to modify the skeletal remains of vertebrates during feeding or the creation of their larval and pupal chambers. Anecdotal reports on the modification of skeletal remains by ants exist but are rare. In this paper, a case of modification of bone due to the feeding activity of the ant, Crematogaster cf. liengmei (Hymenoptera: Formicidae), is reported. In November 2022, a bone was encountered incidentally in the vicinity of the Table Mountain National Park. The bone had been colonized by several individuals of Crematogaster cf. liengmei. Several ants were observed feeding on and removing bone particles and soft tissue remnants. A closer observation revealed striae/furrows on the epiphyseal ends of the bone. A 60-kg pig cadaver used in a winter decomposition trial in the same area was similarly colonized by this ant species, resulting in soft-tissue modification. Due to the similarity in the striae/furrows observed on the bone and the bitemarks inflicted by the ants on the right ear of the pig cadaver in the vicinity, it was concluded that the striae/furrows seen on the bone were created by the ants. Our observations show that Crematogaster cf. liengmei is an important taphonomic bio-agent that can contribute to the modification of skeletal remains in terrestrial environments.
Clinical and epidemiological factors causing longer SARS-CoV 2 viral shedding: the results from the CoviCamp cohort
Authors: Grimaldi Pierantonio , Russo Antonio , Pisaturo Mariantonietta , Maggi Paolo , Allegorico Enrico , Gentile Ivan , Sangiovanni Vincenzo , Rossomando Annamaria , Pacilio Rossella , Calabria Giosuele , Pisapia Raffaella , Carriero Canio , Masullo Alfonso , Manzillo Elio , Russo Grazia , Parrella Roberto , Dell’Aquila Giuseppina , Gambardella Michele , Ponticiello Antonio , Onorato Lorenzo , Coppola Nicola ,   CoviCam group, Monari Caterina , Sagnelli Caterina , Numis Fabio Giuliano , Rescigno Carolina , Megna Angelo Salomone , Esposito Vincenzo , Punzi Rodolfo , Fusco Francesco Maria , Porta Giovanni , Macera Margherita , Calò Federica , Cascone Angela , Stornaiuolo Gianfranca , Stanzione Maria , Medusa Paola , Nicola Carro , Dell’aquila Andrea , Imbriani Simona , Carmen Ricozzi , Gjeloshi Klodian , Astorri Roberta , Rossomando Anna Maria , Di Lorenzo Mariana , Bosso Giorgio , Serra Claudia , Vicario Ferdinando Dello , Minerva Valentina , De Angelis Giulia , De Pascalis Stefania , Martini Salvatore , Di Caprio Giovanni , Masiello Addolorata , Di Costanzo Domenica , Mazza Mariano , Bianco Vincenzo , Gentile Valeria , Buonomo Antonio Riccardo , Pinchera Biagio , Scotto Riccardo 
Published: September 2023

Abstract
Introduction
The aim of this study was to investigate how long hospitalized patients stayed positive to the nasopharyngeal swab, and what demographic and clinical factors influence the time-to-negative swab.

Methods
We enrolled in a multicenter, observational, retrospective study involving 17 COVID-19 units in eight cities of the Campania, southern Italy all patients hospitalized from March 2020 to May 2021 diagnosed with Severe Acute Respiratory Distress Syndrome-Coronavirus-2 (SARS-CoV-2) infection for whom time-to-negative swab was available.

Results
963 patients were enrolled. We defined three groups considering time-to-negative swab: the first including patients with time-to-negative swab before the 26th day, the second including patients with time-to-negative swab from day 26 to day 39, and the third including patients with time-to-negative swab > 39 days. 721 (74.9%) patients belonged to the first group, 194 (20.1%) to the second, and 52 (5.4%) belonged to the third group. Belonging to group 2 and 3 seemed to be influenced by age (p value < 0.001), Charlson comorbidity index (p = 0.009), arterial hypertension (p = 0.02), cardiovascular disease (p = 0.017), or chronic kidney disease (CKD) (p = 0.001). The multivariable analysis confers a leading role to CKD, with an odds ratio of 2.3 as factor influencing belonging to the groups showing a longer time-to-negative swab. Patients with CKD and diabetes were more frequently in the third group.

Discussion
Our analysis showed that CKD is a factor related to longer time-to-negative swab, probably because of immunosuppression related to this condition.