bluuebunny/crossref_metadata_2025_split huggingface dataset:
Prediction of the interaction strength of an urea‐based probe toward ions in water by means of Density Functional Theory/Polarizable Continuum Model calculations
Authors: Benda Robert , Vezin Thomas , Lebental Bérengère 
Published: March 2022

AbstractWe study numerically, by means of density functional theory (DFT) calculations complemented with an implicit solvation model, a novel chemical probe bearing urea and aromatic phenyl groups. We probe the interaction in water of the latter with a wide variety of ions relevant to water quality. We perform geometry minimizations using PBE0 functional and aug‐cc‐pVDZ basis set, and a polarizable continuum model (PCM) to take into account the aqueous solvent. We underline for the first time several methodological details concerning the definition of thebindingorinteractionenergy, and the basis set superposition error definition in the context of implicit solvation models. We observe two competing interaction modes for this probe: a urea‐enhanced, cation‐πinteraction (with cations only), and hydrogen bonding occurring between the urea group and anions, the former being more favorable than the latter. A Generalized Kohn–Sham Energy Decomposition Analysis (GKS‐EDA) in implicit solvent is performed to analyze the nature of the ions–probe interactions. Magnesium and sodium ions, and respectively glyphosate and hypochlorite ions, are found as the cations (resp. anions) having the largest binding free energies with the probe. This is the first time such an exhaustive study, investigating the selectivity of an organic probe toward a wide variety of ions in water, is carried out in the context of DFT/PCM models. Computer‐aided sensor design needs reliable and efficient methods. Our methodology can be used as a general way to gain a valuable insight into the sensitivity of organic ligands toward a variety of ions or pesticides in water, without the need of an explicit solvent description, but still going beyond the state‐of‐the‐art DFT in vacuo approach. By predicting possible competitive interactions, and understanding their nature, this methodology can thus help to better design functional groups selective to specific targets.
Isotope analysis of human dental calculus δ13CO32−: Investigating a potential new proxy for sugar consumption
Authors: Chidimuro Blessing , Mundorff Amy , Speller Camilla , Radini Anita , Boudreault Noémie , Lucas Mary , Holst Malin , Lamb Angela , Collins Matthew , Alexander Michelle 
Published: March 2022

RationaleDental calculus (mineralised dental plaque) is composed primarily of hydroxyapatite. We hypothesise that the carbonate component of dental calculus will reflect the isotopic composition of ingested simple carbohydrates. Therefore, dental calculus carbonates may be an indicator for sugar consumption, and an alternative to bone carbonate in isotopic palaeodiet studies.MethodsWe utilised Fourier transform infrared attenuated total reflectance analysis to characterise the composition and crystallisation of bone and dental calculus before isotope analysis of carbonate. Using a Sercon 20‐22 mass spectrometer coupled with a Sercon GSL sample preparation system and an IsoPrime 100 dual inlet mass spectrometer plus Multiprep device to measure carbon, we tested the potential of dental calculus carbonate to identify C4 resources in diet through analysis of δ13C values in paired bone, calculus and teeth mineral samples.ResultsThe modern population shows higher δ13C values in all three tissue carbonates compared to both archaeological populations. Clear differences in dental calculus δ13C values are observed between the modern and archaeological individuals suggesting potential for utilising dental calculus in isotope palaeodiet studies. The offset between dental calculus and either bone or enamel carbonate δ13C values is large and consistent in direction, with no consistent offset between the δ13C values for the three tissues per individual.ConclusionsOur results support dental calculus carbonate as a new biomaterial to identify C4 sugar through isotope analysis. Greater carbon fractionation in the mouth is likely due to the complex formation of dental calculus as a mineralized biofilm, which results in consistently high δ13C values compared to bone and enamel.
A systematic narrative review of subjective well‐being promotion intervention programmes in the school setting
Authors: Chuecas María Josefina , Alfaro Jaime , Benavente Mariavictoria , Ditzel Loreto 
Published: March 2022

AbstractGiven the growing number of interventions aimed at promoting well‐being in the school setting, this narrative review sought to synthesise available evidence about the characteristics of the interventions: theoretical components, evaluation designs and their reported results. Two electronic databases (EBSCO and Scopus) were searched, and articles published between 2015 and 2020 were included. A total of 1477 articles were identified from these search engines and based on the systematic scrutinising process a total of 55 articles were included in the review. Only one‐third of the studies employed experimental, causal designs. Therefore, the review is unable to make conclusive statements about promising approaches, Nevertheless, the results show that the majority of interventions used to promote school children's well‐being were based on positive psychology, most of which were focused on promoting positive emotions. The studies reviewed also suggest that longer interventions, with a higher number of sessions, which are targeted at multiple components of positive emotions are more likely to yield positive results. Almost all these studies were carried out in developed countries, with only one empirical work in Latin America. Therefore, more robust experimental studies using causal designs are needed, and more empirical work is needed in low‐ and middle‐income countries on effective practices in developing children's subjective well‐being.
Lattice Boltzmann simulation of channel flow with unsteady lateral overland inflow
Authors: Ding Yu , Liu Haifei 
Published: March 2022

AbstractThis study presents a numerical model for the catchment‐stream problem based on shallow water equations with a lateral source term. A two‐dimensional (2D) lattice Boltzmann equation with an external source term is developed, in which both the mass and momentum are considered. The proposed scheme is validated by a V‐shaped catchment case against analytical solutions and other results from traditional models. The lattice Boltzmann scheme shows good stability at rather low water depths on a mild slope and provides reliable simulated results. Then, the scheme is applied to an open channel flow with a continuous pollutant source, and the impact of the additional lateral momentum on the pollutant distribution is investigated in the stable state.
Hydrodeoxygenation of Palm Kernel Shells Derived Bio‐Oil Using Supported Ru and Pd Catalysts
Authors: Mansur Dieni , Rahayu Eka Putri , Fitriady Muhammad Arifuddin , Simanungkalit Sabar Pangihutan 
Published: March 2022

AbstractBiomass‐derived bio‐oil is a renewable liquid fuel that contains a high amount of oxygen with a low calorific value. Hydrodeoxygenation (HDO), as one of the methods to increase the calorific value of bio‐oil, was conducted in an autoclave‐type reactor at 250 °C with an initial H2pressure of 20 bar for 4 h using Ru/C and Pd/C catalysts with a metal precursor loading of 1, 3, and 5 wt.%. The HDO reaction using Ru(5 %)/C had a higher degree of deoxygenation (47 %). A higher yield (78 wt.%) of the oil phase was produced after the reaction using Pd(3 %)/C. The HDO reaction using Ru(5 %)/C and Pd(3 %)/C catalysts could increase the calorific value of bio‐oil from 23.3 to 29.8 and 28.5 MJ/kg, respectively.
Carboxymethyl Cellulose Grafted on Mesoporous Cobalt Oxide Milieu: Synthesis, Formation Mechanism and Electrochemical Features
Authors: Inbamani Manohara Babu , Dass Arockia Jency , Inbamani Rathinamala 
Published: March 2022

AbstractIn the present study, mesoporous CoxOy/C nanoflakes were fabricated using facile one‐pot short span hydrothermal approach to explore its potential in energy storage devices. The fabricated composite electrode delivers maximum specific capacity of 372 C g−1 at a current density of 1 A g−1 with a meager charge transfer resistance (1.5 Ω). The excellent energy storage property is attributed to the presence of hierarchical arrangement of inter connected flaky structure that provides a fresh lanes for the mobilization of electrolyte ions. Moreover, an asymmetric supercapacitor (ASC) was assembled by sandwiching battery‐type Faradic electrode and carbonaceous electrode. The device shows excellent electrochemical capability and noble cycling stability (90.9 % capacitance retention) after 10000 cycles of charge/discharge. Such enduring prominent properties of the fabricated device will make a benchmark in real time applications.
Novel photonic methods for diagnosis of SARS‐CoV‐2 infection
Authors: Joshi Naveen , Shukla Shubhangi , Narayan Roger J. 
Published: March 2022

AbstractThe COVID‐19 pandemic that began in March 2020 continues in many countries. The ongoing pandemic makes early diagnosis a crucial part of efforts to prevent the spread of SARS‐CoV‐2 infections. As such, the development of a rapid, reliable, and low‐cost technique with increased sensitivity for detection of SARS‐CoV‐2 is an important priority of the scientific community. At present, nucleic acid‐based techniques are primarily used as the reference approach for the detection of SARS‐CoV‐2 infection. However, in several cases, false positive results have been observed with these techniques. Due to the drawbacks associated with existing techniques, the development of new techniques for the diagnosis of COVID‐19 is an important research activity. We provide an overview of novel diagnostic methods for SARS‐CoV‐2 diagnosis that integrate photonic technology with artificial intelligence. Recent developments in emerging diagnostic techniques based on the principles of advanced molecular spectroscopy and microscopy are considered.
Photocatalytic Water‐Splitting by Organic Conjugated Polymers: Opportunities and Challenges
Authors: Mansha Muhammad , Ahmad Tauqir , Ullah Nisar , Akram Khan Safyan , Ashraf Muhammad , Ali Shahid , Tan Bein , Khan Ibrahim 
Published: March 2022

AbstractThe future challenges associated with the shortage of fossil fuels and their current environmental impacts intrigued the researchers to look for alternative ways of generating green energy. Solar‐driven water splitting into oxygen and hydrogen is one of those advanced strategies. Researchers have studied various semiconductor materials to achieve potential results. However, it encountered multiple challenges such as high cost, low photostability and efficiency, and required multistep modifications. The conjugated polymers (CPs) have emerged as promising alternatives for conventional inorganic semiconductors. The CPs offer low cost, sufficient light absorption efficiency, excellent photo and chemical stability, and molecular optoelectronic tunable characteristics. Furthermore, organic CPs also present higher flexibility to tune the basic framework of the backbone of the polymers, amendments in the sidechain to incorporate desired functionalities, and much‐needed porosity to serve better for photocatalytic applications. This review article summarizes the recent advancements made in visible‐light‐driven water splitting covering the aspects of synthetic strategies and experimental parameters employed for water splitting reactions with special emphasis on conjugated polymers such as linear CPs, planarized CPs, graphitic carbon nitride (g‐C3N4), conjugated microporous polymers (CMPs), covalent organic frameworks (COFs), and conjugated polymer‐based nanocomposites (CPNCs). The current challenges and future prospects have also been described briefly.
Barriers to the institutionalization of industrial energy efficiency in Africa: A case study from Uganda
Authors: Tesfamichael Meron , Twinomujuni Edson , Ogeya Mbeo , Ssebagala Silver , Mulugetta Yacob 
Published: March 2022

AbstractUganda has ambitions to become a middle‐income country by 2040. Achieving this goal would require an economic transformation that is led and aided by industrialization. Economic transformation and industrialization also require efficient utilization of energy, including electricity. The cost of electricity in Uganda is not cheap; thus, there is an incentive for industries and policymakers to invest in energy efficiency measures. The fact that energy efficiency could contribute to climate and other social policy objectives is also an added advantage. Since the mid‐2000s, following a power crisis, the Government of Uganda has taken several initiatives to promote energy efficiency within the industrial sector. However, although targeted interventions delivered demonstrable gains, efforts to institutionalize industrial energy efficiency remains a challenge. In this article, we use institutional theory and the political economy approach to explore why institutionalization has been difficult to achieve in Uganda. The article pays attention to the underlying political and economic processes to observe the factors that contribute to the non‐institutionalized status. The article argues the need to build a robust regulatory framework with a deliberate intent to broaden consensus around a shared understanding of the trade‐offs and benefits associated with energy efficiency.This article is categorized under:Policy and Economics > Regional and International StrategiesSustainable Energy > Energy EfficiencySustainable Development > Emerging Economies
Minimizing extinction risk in the face of uncertainty: Developing conservation strategies for 2 rapidly declining forest bird species on Kaua‘i Island
Authors: Paxton Eben H. , Crampton Lisa H. , Vetter John P. , Laut Megan , Berry Lainie , Morey Steve 
Published: March 2022

AbstractMany species around the world are declining precipitously as a result of multiple threats and changing climate. Managers tasked with protecting species often face difficult decisions in regard to identifying which threats should be addressed, given limited resources and uncertainty in the success of any identified management action. On Kaua‘i Island, Hawai‘i, USA, forest bird species have experienced accelerated declines over the last 20 years, and 2 species, the ‘akikiki (Oreomystis bairdi) and ‘akeke‘e (Loxops caeruleirostris), are now at the brink of extinction. Both species face multiple threats, and managers face difficult decisions on whether to mitigate threats in the wild, establish a captive population as insurance against extinction, translocate birds to novel locations, or some combination of these actions. Each set of actions (alternatives) would require substantial resources with considerable uncertainty in success. In 2014, we brought together 14 experts representing biologists and managers familiar with the species and island to develop a conservation strategy under a structured decision making (SDM) framework, an approach for making complex decisions under uncertainty. The group's challenge was to identify a set of alternatives that reduces the risk of extinction, set the foundation for one or more genetically viable, reproducing, stable to increasing populations in 10 years, and promote conditions for long‐term persistence in the wild. Multiple alternatives were evaluated, via expert judgement, in terms of the probability they would achieve the objectives concerning immediate extinction risk, near‐term viability, and adequacy of habitat. Factors that might impede the success of each action were also evaluated. The process identified the establishment of a captive population and efforts to stabilize the existing wild population as the approach most likely to meet the objectives of preventing imminent extinction and ensuring long‐term viability.
Global weak solution to the degenerate quantum Navier‐Stokes‐Maxwell equations with damping term
Authors: Wang Guangwu , Guo Boling 
Published: March 2022

AbstractIn this paper we investigate the global existence of the finite energy weak solution to the isentropic quantum Navier‐Stokes‐Maxwell equations with density‐dependent viscosity and the damping term in three‐dimensional periodic domain. This model is composed of the isentropic compressible Navier‐Stokes‐Maxwell equation with density‐dependent viscosity, the quantum Bohm potential and a damping term. This model can be used to describe the motion of the particle in the plasma under the electric–magnetic field. The main techniques are the Faedo‐Galerkin method, some imbedding inequalities and some compactness theorems.
Combinatorial solution of the eclectic spin chain
Authors: Ahn Changrim , Corcoran Luke , Staudacher Matthias 
Published: March 2022

Abstract
The one-loop dilatation operator in the holomorphic 3-scalar sector of the dynamical fishnet theory is studied. Due to the non-unitary nature of the underlying field theory this operator, dubbed in [1] the eclectic spin chain Hamiltonian, is non-diagonalisable. The corresponding spectrum of Jordan blocks leads to logarithms in the two-point functions, which is characteristic of logarithmic conformal field theories. It was conjectured in [2] that for certain filling conditions and generic couplings the spectrum of the eclectic model is equivalent to the spectrum of a simpler model, the hypereclectic spin chain. We provide further evidence for this conjecture, and introduce a generating function which fully characterises the Jordan block spectrum of the simplified model. This function is found by purely combinatorial means and is simply related to the q-binomial coefficient.
Killing-Yano Cotton currents
Authors: Lindström Ulf , Sarıoğlu Özgür 
Published: March 2022

Abstract
We discuss conserved currents constructed from the Cotton tensor and (conformal) Killing-Yano tensors (KYTs). We consider the corresponding charges generally and then exemplify with the four-dimensional Plebański-Demiański metric where they are proportional to the sum of the squares of the electric and the magnetic charges. As part of the derivation, we also find the two conformal Killing-Yano tensors of the Plebański-Demiański metric in the recently introduced coordinates of Podolsky and Vratny. The construction of asymptotic charges for the Cotton current is elucidated and compared to the three-dimensional construction in Topologically Massive Gravity. For the three-dimensional case, we also give a conformal superspace multiplet that contains the Cotton current in the bosonic sector. In a mathematical section, we derive potentials for the currents, find identities for conformal KYTs and for KYTs in torsionful backgrounds.
Transverse momentum dependent distributions in dijet and heavy hadron pair production at EIC
Authors: del Castillo Rafael F. , Echevarria Miguel G. , Makris Yiannis , Scimemi Ignazio 
Published: March 2022

AbstractWe discuss the measurement of gluon transverse momentum distribution (TMD) in dijet and heavy hadron pair (HHP) production in semi-inclusive deep inelastic scattering. The factorization of these processes in position space shows the appearance of a specific new soft factor matrix element on top of angular and complex valued anomalous dimensions. We show in detail how these features can be treated consistently and we discuss a scale prescription for the evolution kernel of the dijet soft function. As a result we obtain phenomenological predictions for unpolarized and angular modulated cross-sections for the electron-ion collider (EIC) using current available information on unpolarized TMD.
Einfluss von lokalen Therapiemaßnahmen auf die Biologie des fortschreitenden Prostatakarzinoms
Authors: Linxweiler Johannes , Hajili Turkan , Saar Matthias , Maßmann Christina , Junker Kerstin , Stöckle Michael 
Published: March 2022

Zusammenfassung
Hintergrund
In den letzten 15 Jahren zeigt sich ein Trend hin zu einem längeren Überleben beim metastasierten Prostatakarzinom. Neben dem durch neue Medikamente bedingten Fortschritt deuten retrospektive Daten auch auf einen möglichen positiven Effekt einer früheren Primärtumorbehandlung hin.

Fragestellung
Kann eine Primärtumorbehandlung im Falle einer späteren Metastasierung die Prognose der betroffenen Patienten verbessern und wenn ja, über welche Mechanismen?

Material und Methode
Wir werteten die klinischen Langzeitergebnisse von 115 Patienten aus, die bei T4-Prostatakarzinomen nach induktiver Hormontherapie an unserer Klinik prostatektomiert worden waren. Weiterhin erfolgte eine kritische Durchsicht und Diskussion der zur oben genannten Fragestellung vorhandenen Literatur.

Ergebnisse
Von den 115 Patienten hatten 84 im weiteren Verlauf ein biochemisches Rezidiv erlitten, waren also definitiv durch die radikale Prostatektomie nicht geheilt. Das tumorspezifische und das Gesamtüberleben dieser 84 Patienten lag nach 150 Monaten bei 61 % bzw. 44 %. Bemerkenswert war die Beobachtung, dass diese Patienten ein überraschend gutes und langes Ansprechen auf eine Hormontherapie zeigten. Von den 84 Patienten waren nach durchschnittlich 95 Monaten Nachbeobachtungszeit noch 47 am Leben. 31 von ihnen, also ungefähr zwei Drittel, standen immer noch unter einer Standardhormontherapie. Nur 13 hatten eine Resistenz gegen die primäre Hormontherapie entwickelt und entsprechend eine tertiäre Hormontherapie erhalten, auf die sie teilweise aber auch wieder langfristig sensibel blieben.

Schlussfolgerungen
Die Primärtumorentfernung, zumindest unter den beschriebenen Begleitumständen, scheint die Entwicklung einer Hormonresistenz beim metastasierten Prostatakarzinom hinauszögern und in Einzelfällen sogar ganz verhindern zu können.
Uncovering the molecular identity of cardiosphere-derived cells (CDCs) by single-cell RNA sequencing
Authors: Kogan Palgit-S. , Wirth Felix , Tomar Archana , Darr Jonatan , Teperino Raffaele , Lahm Harald , Dreßen Martina , Puluca Nazan , Zhang Zhong , Neb Irina , Beck Nicole , Luzius Tatjana , de la Osa de la Rosa Luis , Gärtner Kathrin , Hüls Corinna , Zeidler Reinhard , Ramanujam Deepak , Engelhardt Stefan , Wenk Catharina , Holdt Lesca M. , Mononen Mimmi , Sahara Makoto , Cleuziou Julie , Hörer Jürgen , Lange Rüdiger , Krane Markus , Doppler Stefanie A. 
Published: March 2022

AbstractCardiosphere-derived cells (CDCs) generated from human cardiac biopsies have been shown to have disease-modifying bioactivity in clinical trials. Paradoxically, CDCs’ cellular origin in the heart remains elusive. We studied the molecular identity of CDCs using single-cell RNA sequencing (sc-RNAseq) in comparison to cardiac non-myocyte and non-hematopoietic cells (cardiac fibroblasts/CFs, smooth muscle cells/SMCs and endothelial cells/ECs). We identified CDCs as a distinct and mitochondria-rich cell type that shared biological similarities with non-myocyte cells but not with cardiac progenitor cells derived from human-induced pluripotent stem cells. CXCL6 emerged as a new specific marker for CDCs. By analysis of sc-RNAseq data from human right atrial biopsies in comparison with CDCs we uncovered transcriptomic similarities between CDCs and CFs. By direct comparison of infant and adult CDC sc-RNAseq data, infant CDCs revealed GO-terms associated with cardiac development. To analyze the beneficial effects of CDCs (pro-angiogenic, anti-fibrotic, anti-apoptotic), we performed functional in vitro assays with CDC-derived extracellular vesicles (EVs). CDC EVs augmented in vitro angiogenesis and did not stimulate scarring. They also reduced the expression of pro-apoptotic Bax in NRCMs. In conclusion, CDCs were disclosed as mitochondria-rich cells with unique properties but also with similarities to right atrial CFs. CDCs displayed highly proliferative, secretory and immunomodulatory properties, characteristics that can also be found in activated or inflammatory cell types. By special culture conditions, CDCs earn some bioactivities, including angiogenic potential, which might modify disease in certain disorders.