bluuebunny/crossref_metadata_2025_split huggingface dataset:
porE: A code for deterministic and systematic analyses of porosities
Authors: Trepte Kai , Schwalbe Sebastian 
Published: January 2021

AbstractAccurate numerical calculations of porosities and related properties are of importance when analyzing metal–organic frameworks (MOFs). We present porE, an open‐source, general‐purpose implementation to compute such properties and discuss all results regarding their sensitivity to numerical parameters. Our code combines the numerical efficiency of Fortran with the user‐friendliness of Python. Three different approaches to calculate porosities are implemented in porE, and their advantages and drawbacks are discussed. In contrast to commonly used implementations, our approaches are entirely deterministic and do not require any stochastic averaging. In addition to the calculation of porosities, porE can calculate pore size distributions and offers the possibility to analyze pore windows. The underlying approaches are outlined, and pore windows are discussed concerning their impact on the analyzed porosities. Comparisons with reference values aim for a clear differentiation between void and accessible porosities, which we provide for a small benchmark set consisting of eight MOFs. In addition, our approaches are used for a bigger benchmark set containing 370 MOFs, where we determine linear relationships within our approaches as well as to reference values. We show how these relationships can be used to derive corrections to a give porosity approach, minimizing its mean error. As a highlight we show how complex workflows can be designed with a few lines of Python code using porE.
Evolutionary analysis of SARS‐CoV‐2 spike protein for its different clades
Authors: Pereson Matías J. , Flichman Diego M. , Martínez Alfredo P. , Baré Patricia , Garcia Gabriel H. , Di Lello Federico A. 
Published: January 2021

AbstractThe spike protein of severe acute respiratory syndrome coronavirus 2 (SARS‐CoV‐2) has become the main target for antiviral and vaccine development. Despite its relevance, e information is scarse about its evolutionary traces. The aim of this study was to investigate the diversification patterns of the spike for each clade of SARS‐CoV‐2 through different approaches. Two thousand and one hundred sequences representing the seven clades of the SARS‐CoV‐2 were included. Patterns of genetic diversifications and nucleotide evolutionary rate were estimated for the spike genomic region. The haplotype networks showed a star shape, where multiple haplotypes with few nucleotide differences diverge from a common ancestor. Four hundred seventy‐nine different haplotypes were defined in the seven analyzed clades. The main haplotype, named Hap‐1, was the most frequent for clades G (54%), GH (54%), and GR (56%) and a different haplotype (named Hap‐252) was the most important for clades L (63.3%), O (39.7%), S (51.7%), and V (70%). The evolutionary rate for the spike protein was estimated as 1.08 × 10−3 nucleotide substitutions/site/year. Moreover, the nucleotide evolutionary rate after nine months of the pandemic was similar for each clade. In conclusion, the present evolutionary analysis is relevant as the spike protein of SARS‐CoV‐2 is the target for most therapeutic candidates; besides, changes in this protein could have consequences on viral transmission, response to antivirals and efficacy of vaccines. Moreover, the evolutionary characterization of clades improves knowledge of SARS‐CoV‐2 and deserves to be assessed in more detail as re‐infection by different phylogenetic clades has been reported.
Upregulated microRNA‐423‐5p promotes oxidative stress through targeting glutathione S‐transferase mu 1 in asthenozoospermia
Authors: Zhang Rongxue , Zuo Yanghua , Cao Senyang 
Published: January 2021

AbstractThe dysregulation of microRNAs (miRNAs) plays an important role in asthenozoospermia. This study evaluated the sperm microRNA‐423‐5p (miR‐423‐5p) expression in asthenozoospermia and normozoospermia, exploring the role of miR‐423‐5p in asthenozoospermia. Eighty participants were divided into asthenozoospermic (AZS, n = 40) and normozoospermic (Norm, n = 40) groups. Fresh semen samples were collected and the sperm cells were separated. Quantitative Real‐Time polymerase chain reaction was used to measure the sperm miR‐423‐5p level. Receiver operating characteristic curve (ROC) was employed to test the diagnostic performance of miR‐423‐5p in asthenospermia. Dual‐reporter luciferase assay was adopted to confirm the target gene of miR‐423‐5p. The target gene level in asthenozoospermia and normozoospermia was measured, and the biological function of target gene in asthenozoospermia was evaluated. Results showed that the miR‐423‐5p expression level in the AZS group was higher than that in Norm group, which was positively correlated with the severity of asthenozoospermia. ROC analysis of miR‐423‐5p showed an area under curve (AUC) of 0.69 (95% confidence interval = 0.57–0.80, p <0 .01), with 80% sensitivity and 60% specificity. Glutathione S‐transferase mu 1 (GSTM1) is a target gene of miR‐423‐5p, which significantly decreased in the AZS group. Compared with Norm group, glutathione S‐transferase (GST) activity and total antioxidant capacity (TAC) level decreased, while malondialdehyde (MDA) level increased in the AZS group. Furthermore, GST activity and TAC level were negatively correlated with miR‐423‐5p expression, while MDA level was positively correlated with miR‐423‐5p expression. In conclusion, the sperm miR‐423‐5p level significantly was upregulated in asthenozoospermia. High‐level miR‐423‐5p inhibited sperm motility through targeting GSTM1 to promote oxidative stress.
The Diffusion of Components from Propellant and Liner at the Interfaces of EPDM Insulation
Authors: Gao Haitao , Chen Fuyin , Cai Rulin , Ye Sujuan , Tan Feng , Xiong Wenjie , Yi Yaoyong , Hu Wei 
Published: January 2021

AbstractThe diffusion coefficient is an important parameter in the field of migration and diffusion. Different diffusion theories have been established to estimate the diffusion coefficient, including the weight gain rate. However, the research was based on the migration of different solvents into simple polymers. Few reports focused on the migration of components from propellant and liner into ethylene‐propylene terpolymer (EPDM) insulation. In this paper, a new parameter named surface area diffusion rate was proposed to measure the migration of components from propellant and liner at interfaces of EPDM insulation, and the comparison with the traditional weight gain rate was made. The result shows that the surface area diffusion rate is independent of the shape of the material and is more reliable than previously used methods. Furthermore, the relationship of the surface area diffusion rate with time and temperature was investigated. In addition, the diffusion activation energy and the relationship of surface area diffusion rate with the bonding properties were discussed.
Spin‐Polarized Photoluminescence in Au25(SC8H9)18 Monolayer‐Protected Clusters
Authors: Herbert Patrick J. , Knappenberger Kenneth L. 
Published: January 2021

AbstractHere, the observation of spin‐polarized emission for the Au25(SC8H9)18 monolayer‐protected cluster (MPC) is reported. Variable‐temperature variable‐field magnetic circular photoluminescence (VTV‐MCPL) measurements are combined with VT‐PL spectroscopy to provide state‐resolved characterization of the transient electronic structure and spin‐polarized electron‐hole recombination dynamics of Au25(SC8H9)18. Through analysis of VTV‐MCPL measurements, a low energy (1.64 eV) emission peak is assigned to intraband relaxation between core‐metal‐localized superatom‐D to ‐P orbitals. Two higher energy interband components (1.78 eV, 1.94 eV) are assigned to relaxation from superatom‐D orbitals to states localized to the inorganic semirings. For both intraband superatom‐based or interband relaxation mechanisms, the extent of spin‐polarization, quantified as the degree of circular polarization (DOCP), is determined by state‐specific electron‐vibration coupling strengths and energy separations of bright and dark electronic fine‐structure levels. At low temperatures (<60 K), metal–metal superatom‐based intraband transitions dominate the global PL emission. At higher temperatures (>60 K), interband ligand‐based emission is dominant. In the low‐temperature PL regime, increased sample temperature results in larger global PL intensity. In the high‐temperature regime, increased temperature quenches interband radiative recombination. The relative intensity for each PL mechanism is discussed in terms of state‐specific electronic‐vibrational coupling strengths and related to the total angular momentum, quantified by Landé g‐factors.
Super Composite: Carbon Fibre Infused 3D Printed Tectonics
Authors: Mohamed H. , Bao D. W. , Snooks R. 
Published: January 2021

AbstractThis research posits an innovative process of embedding carbon fibre as the primary structure within large-scale polymer 3D printed intricate architectural forms. The design and technical implications of this research are explored and demonstrated through two proto-architectural projects, Cloud Affects and Unclear Cloud, developed by the RMIT Architecture Snooks Research Lab. These projects are designed through a tectonic approach that we describe as a super composite – an approach that creates a compression of tectonics through algorithmic self-organisation and advanced manufacturing. Framed within a critical view of the lineage of polymer 3D printing and high tech fibres in the field of architectural design, the research outlines the limitations of existing robotic processes employed in contemporary carbon fibre fabrication. In response, the paper proposes an approach we describe as Infused Fibre Reinforced Plastic (IFRP) as a novel fabrication method for intricate geometries. This method involves 3D printing of sacrificial formwork conduits within the skin of complex architectural forms that are infused with continuous carbon fibre structural elements. Through detailed observation and critical review of Cloud Affects and Unclear Cloud (Fig. 2), the paper assesses innovations and challenges of this research in areas including printing, detailing, structural analysis and FEA modelling. The paper notes how these techniques have been refined through the iterative design of the two projects, including the development of fibre distribution mapping to optimise the structural performance.
Predictive Policing
Authors: Povalej Roman , Volkmann Dirk 
Published: January 2021

ZusammenfassungMit zunehmender Digitalisierung extendieren insbesondere die qualitativen und quantitativen Kriterien der polizeilichen Arbeit. Mathematische Algorithmen, wie Predictive Policing, halten immer mehr Einzug. Retrospektiv werden dabei eine effektivere und effizientere Ausdifferenzierung der Risikogebiete realisiert. Bei der prädiktiven Prognose werden mittels mathematischer Algorithmen Wahrscheinlichkeiten zur Ausweisung relevanter Risikogebiete bestimmt, die in Deutschland überwiegend raumbezogene, aber auch personenbezogene Verfahren implizieren. Im Rahmen einer Diskussion, z. T. am Beispiel des Phänomens Wohnungseinbruchdiebstähle, nähern wir uns inhaltlich dem Themenkomplex. Die Effizienz der fallspezifischen Datenanalyse implementiert die Registrierung immenser Datenmengen, die insbesondere durch die Qualität aber auch Quantität der relevanten Informationen eminent geprägt wird.
High spatial correlation in brain connectivity between micturition and resting states within bladder-related networks using 7 T MRI in multiple sclerosis women with voiding dysfunction
Authors: Shi Zhaoyue , Tran Khue , Karmonik Christof , Boone Timothy , Khavari Rose 
Published: January 2021

Abstract
Background
Several studies have reported brain activations and functional connectivity (FC) during micturition using functional magnetic resonance imaging (fMRI) and concurrent urodynamics (UDS) testing. However, due to the invasive nature of UDS procedure, non-invasive resting-state fMRI is being explored as a potential alternative. The purpose of this study is to evaluate the feasibility of utilizing resting states as a non-invasive alternative for investigating the bladder-related networks in the brain.

Methods
We quantitatively compared FC in brain regions belonging to the bladder-related network during the following states: ‘strong desire to void’, ‘voiding initiation (or attempt at voiding initiation)’, and ‘voiding (or continued attempt of voiding)’ with FC during rest in nine multiple sclerosis women with voiding dysfunction using fMRI data acquired at 7 T and 3 T.

Results
The inter-subject correlation analysis showed that voiding (or continued attempt of voiding) is achieved through similar network connections in all subjects. The task-based bladder-related network closely resembles the resting-state intrinsic network only during voiding (or continued attempt of voiding) process but not at other states.

Conclusion
Resting states fMRI can be potentially utilized to accurately reflect the voiding (or continued attempt of voiding) network. Concurrent UDS testing is still necessary for studying the effects of strong desire to void and initiation of voiding (or attempt at initiation of voiding).
Quantitative volumetric analysis of the Golgi apparatus following X-ray irradiation by super-resolution 3D-SIM microscopy
Authors: Oike Takahiro , Uchihara Yuki , Permata Tiara Bunga Mayang , Gondhowiardjo Soehartati , Ohno Tatsuya , Shibata Atsushi 
Published: January 2021

AbstractTo obtain quantitative volumetric data for the Golgi apparatus after ionizing radiation (IR) using super-resolution three-dimensional structured illumination (3D-SIM) microscopy. Normal human retinal pigment epithelial (RPE) cells were irradiated with X-rays (10 Gy), followed by immunofluorescence staining of the Golgi marker RCAS1. 3D-SIM imaging was performed using DeltaVision OMX version 4 and SoftWoRx 6.1. Polygon rendering and spot signal identification were performed using Imaris 8.1.2. Differences between groups were assessed by Welch’s t test. RCAS1 signals in untreated cells were located adjacent to nuclei and showed a reticular morphology. Upon IR, the area of RCAS1 signals expanded while retaining the reticular morphology. Polygon rendering imaging revealed that the volume of RCAS1 at 48 h post-IR was greater than that for unirradiated cells (93.7 ± 19.0 μm3 vs. 33.0 ± 4.2 μm3, respectively; P < 0.001): a 2.8-fold increase. Spot signal imaging showed that the number of RCAS1 spot signals post-IR was greater than that for unirradiated cells [3.4 ± 0.8 (× 103) versus 1.3 ± 0.2 (× 103), respectively; P < 0.001]: a 2.7-fold increase. This is the first study to report quantitative volumetric data of the Golgi apparatus in response to IR using super-resolution 3D-SIM microscopy.
On the potential and constraints of mariculture development in Bangladesh
Authors: AftabUddin Sheikh , Hussain M. Gulam , Abdullah Al Mamun , Failler Pierre , Drakeford Benjamin M. 
Published: January 2021

AbstractDevelopment of a blue economy is firmly embedded in the development plans of Bangladesh. Advances in freshwater aquaculture have promoted Bangladesh to the fifth largest fish producer in the world. However, the marine resource base of Bangladesh, which is now even greater following the recent settling of disputes regarding maritime boundaries with neighbouring countries, lends itself to the development of marine aquaculture—known as mariculture. Several potential areas and opportunities for mariculture development have been identified for implementation under the concept of blue economy development in Bangladesh. We identify the most promising fish species as the hilsa shad (Tenualosa ilisha), seabass (Lates calcarifer) and the grey mullet (Mugil cephalus), and the shrimp species as black tiger shrimp (Penaeus monodon), brown shrimp (Metapenaeus monoceros), Indian white shrimp (Penaeus indicus) and the mud crab (Scylla serata). Further, some non-traditional marine species like seaweed, microalgae, shellfish (mussel, oyster) and the sea cucumber offer considerable potential. However, there remain major challenges and constraints that need to be addressed in order for mariculture to further develop and contribute to a growing blue economy in Bangladesh. Most notably, ministries, departments and research institutions, along with interested private entrepreneurs, must collaborate to formulate strategies for effective development and implementation, so that mariculture can contribute to food security and economic development through export opportunities.
Mark Making and Human Becoming
Authors: Malafouris Lambros 
Published: January 2021

AbstractThis is a paper about mark making and human becoming. I will be asking what do marks do? How do they signify? What role do marks play in human becoming and the evolution of human intelligence? These questions cannot be pursued effectively from the perspective of any single discipline or ontology. Nonetheless, they are questions that archaeology has a great deal to contribute. They are also important questions, if not the least because evidence of early mark making constitutes the favoured archaeological mark of the ‘cognitive’ (in the ‘modern’ representational sense of the word). In this paper I want to argue that the archaeological predilection to see mark making as a potential index of symbolic representation often blind us to other, more basic dimensions of the cognitive life and agency of those marks as material signs. Drawing on enactive cognitive science and Material Engagement Theory I will show that early markings, such as the famous engravings from Blombos cave, are above all the products of kinesthetic dynamics of a non-representational sort that allow humans to engage and discover the semiotic affordances of mark making opening up new possibilities of enactive material signification. I will also indicate some common pitfalls in the way archaeology thinks about the ‘cognitive’ that needs overcome.
Investigation on the optical, spectral, electrical, mechanical, and laser damage threshold studies of bis (4-acetylanilinium) tetrachloridozincate (B4ATCZ) crystal
Authors: Suriya M. , Manimaran M. , Boaz B. Milton , Murugesan K. Sakthi 
Published: January 2021

AbstractAn efficient semi-organic nonlinear optical bis (4-acetylanilinium) tetrachloridozincate [(C8H10NO)2 ZnCl4] (B4ATCZ) single crystal was synthesized and successfully grown by the slow evaporation method. The single-crystal X-ray diffraction data confirm that B4ATCZ crystallized into an orthorhombic crystal system (Cmca). The UV–Vis–NIR transmittance spectrum was taken to assess the optical transmission, cut-off wavelength, and bandgap energy. The TG–DSC investigation ensures that the B4ATCZ is stable up to 235 °C. The mechanical behavior of the B4ATCZ compound was determined by Vickers Microhardness analysis. The surface laser-induced damage threshold value of the grown B4ATCZ crystal was endowed to be 19.78 GW/cm2 on testing with 1064 nm Nd: YAG laser radiation. The positive photoconductive properties and charge transport mechanism of B4ATCZ crystal were analyzed through photoconductivity and dielectric studies. The electron excitation and lifetime measurements of the molecules in the B4ATCZ crystal were studied by fluorescence spectral analysis. The HOMO–LUMO analysis evidently interprets the occurrence of N–H⋯O and N–H⋯Cl intermolecular hydrogen bonds influencing the charge transfer in the system. The electrostatic potential surface reveals the possible sites for hydrogen bonding electrophilic and nucleophilic interactions. Third-order nonlinear optical activity evaluated by the Z-scan measurements indicates the self-focusing and reverse saturable absorption in the crystal. The aforesaid results affirm that the metal-organic B4ATCZ is a potential material for optoelectronic and nonlinear optical device applications.
Dutch utility weights for the EORTC cancer-specific utility instrument: the Dutch EORTC QLU-C10D
Authors: Jansen Femke , Verdonck-de Leeuw Irma M. , Gamper Eva , Norman Richard , Holzner Bernhard , King Madeleine , Kemmler Georg ,   the European Organisation for Research and Treatment of Cancer (EORTC) Quality of Life Group
Published: January 2021

Abstract
Purpose
To measure utilities among cancer patients, a cancer-specific utility instrument called the European Organization for Research and Treatment of Cancer (EORTC) QLU-C10D has been developed based on EORTC quality of life core module (QLQ-C30). This study aimed to provide Dutch utility weights for the QLU-C10D.

Methods
A cross-sectional valuation study was performed in 1017 participants representative in age and gender of the Dutch general population. The valuation method was a discrete choice experiment containing 960 choice sets, i.e. pairs of QLU-C10D health states, each health state described in terms of the 10 QLU-C10D domains and the duration of that health state. Each participant considered 16 choice sets, choosing their preferred health state from each pair. Utility scores were derived using generalized estimation equation models. Non-monotonic levels were combined.

Results
Utility decrements were generated for all 10 QLU-C10D domains, with largest decrements for pain (− 0.242), physical functioning (− 0.228), and role functioning (− 0.149). Non-monotonic levels of emotional functioning, pain, fatigue, sleep problems, and appetite loss were combined. No decrement in utility was seen in case of a little or quite a bit impairment in emotional functioning or a little pain. The mean QLU-C10D utility score of the participants was 0.85 (median = 0.91, interquartile range = 0.82 to 0.96).

Conclusion
Dutch utility decrements were generated for the QLU-C10D. These are important for evaluating the cost-utility of new cancer treatments and supportive care interventions. Further insight is warranted into the added value of the QLU-C10D alongside other utility instruments.
The complexity of frugal colouring
Authors: Bard Stefan , MacGillivray Gary , Redlin Shayla 
Published: January 2021

AbstractA t-frugal colouring of a graph G is an assignment of colours to the vertices of G, such that each colour appears at most t times in the neighbourhood of any vertex. A dichotomy theorem for the complexity of deciding whether a graph has a 1-frugal colouring with k colours was found by McCormick and Thomas, and then later extended to restricted graph classes by Kratochvil and Siggers. We generalize the McCormick and Thomas theorem by proving a dichotomy theorem for the complexity of deciding whether a graph has a t-frugal colouring with k colours, for all pairs of positive integers t and k. We also generalize bounds of Lih et al. for the number of colours needed in a 1-frugal colouring of a given $$K_4$$

K
4

-minor-free graph with maximum degree $$\Delta $$
Δ
to t-frugal colourings, for any positive integer t.