bluuebunny/crossref_metadata_2025_split huggingface dataset:
The complex build algorithm to set up starting structures of lanthanoid complexes with stereochemical control for molecular modeling
Authors: Munguba Gabriel H. L. , Urquiza-Carvalho Gabriel A. , Silva Frederico T. , Simas Alfredo M. 
Published: November 2021

AbstractWhen handling metallic centers of higher coordination numbers, one is commonly deluded with the presumption that any assembled metal complex geometry (including a crystallographic one) is good enough as a starting structure for computational chemistry calculations; all oblivious to the fact that such a structure is nothing short of just one out of several, sometimes dozens, or even thousands of other stereoisomers. Moreover, coordination chirality, so frequently present in complexes of higher coordination numbers, is another often overlooked property, rarely recognized as such. The Complex Build algorithm advanced in this article has been designed with the purpose of generating starting structures for molecular modeling calculations with full stereochemical control, including stereoisomer complete identification and coordination chirality recognition. Besides being in the chosen correct stereochemistry, the ligands are positioned by the Complex Build algorithm in a very unobstructed and unclogged manner, so that their degrees of freedom do not hinder or even choke one another, something that would otherwise tend to lead to negative force constants after further geometry optimizations by more advanced computational model chemistries. The Complex Build algorithm has been conceived for any metallic center, but at present is targeting primarily lanthanoids whose coordination numbers range mostly from 5 to 12 and often lead to a combinatorial explosion of stereoisomers.
CD36 maintains the gastric mucosa and associates with gastric disease
Authors: Jacome-Sosa Miriam , Miao Zhi-Feng , Peche Vivek S. , Morris Edward F. , Narendran Ramkumar , Pietka Kathryn M. , Samovski Dmitri , Lo Hei-Yong G. , Pietka Terri , Varro Andrea , Love-Gregory Latisha , Goldenring James R. , Kuda Ondrej , Gamazon Eric R. , Mills Jason C. , Abumrad Nada A. 
Published: November 2021

AbstractThe gastric epithelium is often exposed to injurious elements and failure of appropriate healing predisposes to ulcers, hemorrhage, and ultimately cancer. We examined the gastric function of CD36, a protein linked to disease and homeostasis. We used the tamoxifen model of gastric injury in mice null for Cd36 (Cd36−/−), with Cd36 deletion in parietal cells (PC-Cd36−/−) or in endothelial cells (EC-Cd36−/−). CD36 expresses on corpus ECs, on PC basolateral membranes, and in gastrin and ghrelin cells. Stomachs of Cd36−/− mice have altered gland organization and secretion, more fibronectin, and inflammation. Tissue respiration and mitochondrial efficiency are reduced. Phospholipids increased and triglycerides decreased. Mucosal repair after injury is impaired in Cd36−/− and EC-Cd36−/−, not in PC-Cd36−/− mice, and is due to defect of progenitor differentiation to PCs, not of progenitor proliferation or mature PC dysfunction. Relevance to humans is explored in the Vanderbilt BioVu using PrediXcan that links genetically-determined gene expression to clinical phenotypes, which associates low CD36 mRNA with gastritis, gastric ulcer, and gastro-intestinal hemorrhage. A CD36 variant predicted to disrupt an enhancer site associates (p < 10−17) to death from gastro-intestinal hemorrhage in the UK Biobank. The findings support role of CD36 in gastric tissue repair, and its deletion associated with chronic diseases that can predispose to malignancy.
Charged domain boundaries stabilized by translational symmetry breaking in the hybrid improper ferroelectric Ca3–xSrxTi2O7
Authors: Nakajima Hiroshi , Kurushima Kosuke , Mine Shinya , Tsukasaki Hirofumi , Matsuoka Masaya , Gao Bin , Cheong Sang-Wook , Mori Shigeo 
Published: November 2021

AbstractCharged domain walls and boundaries in ferroelectric materials display distinct phenomena, such as an increased conductivity due to the accumulation of bound charges. Here, we report the electron microscopy observations of atomic-scale arrangements at charged domain boundaries in the hybrid improper ferroelectric Ca2.46Sr0.54Ti2O7. Like in the prototype improper ferroelectric YMnO3, we find that charged domain boundaries in Ca2.46Sr0.54Ti2O7 correspond to out-of-phase boundaries, which separate adjacent domains with a fractional translational shift of the unit cell. In addition, our results show that strontium ions are located at charged domain boundaries. The out-of-phase boundary structure may decrease the polarization charge at the boundary because of the ferrielectric nature of Ca2.46Sr0.54Ti2O7, thereby promoting the stabilization of the charged state. By combining atomic-resolution imaging and density-functional theory calculations, this study proposes an unexplored stabilization mechanism of charged domain boundaries and structural defects accompanying out-of-phase translational shifts.
Projected increases in western US forest fire despite growing fuel constraints
Authors: Abatzoglou John T. , Battisti David S. , Williams A. Park , Hansen Winslow D. , Harvey Brian J. , Kolden Crystal A. 
Published: November 2021

AbstractEscalating burned area in western US forests punctuated by the 2020 fire season has heightened the need to explore near-term macroscale forest-fire area trajectories. As fires remove fuels for subsequent fires, feedbacks may impose constraints on the otherwise climate-driven trend of increasing forest-fire area. Here, we test how fire-fuel feedbacks moderate near-term (2021–2050) climate-driven increases in forest-fire area across the western US. Assuming constant fuels, climate–fire models project a doubling of forest-fire area compared to 1991–2020. Fire-fuel feedbacks only modestly attenuate the projected increase in forest-fire area. Even models with strong feedbacks project increasing interannual variability in forest-fire area and more than a two-fold increase in the likelihood of years exceeding the 2020 fire season. Fuel limitations from fire-fuel feedbacks are unlikely to strongly constrain the profound climate-driven broad-scale increases in forest-fire area by the mid-21st century, highlighting the need for proactive adaptation to increased western US forest-fire impacts.
Enhancing the performance of n-i-p perovskite solar cells by introducing hydroxyethylpiperazine ethane sulfonic acid for interfacial adjustment
Authors: Zhang Putao , Chen Yiming , Wu Shenghan , Li Xiaohui , Liu Meiyue , Li Shengjun 
Published: November 2021

HEPES was anchored on the SnO2 surface to form a bridge between perovskite and an electron transport layer to realize effective charge transfer.
Vom Ruf in den Wald
Authors: Börner Doris , Zohmann Andreas 
Published: November 2021

Liebe Leserin, lieber Leser,der Volksmund beschreibt es so schön: „Wie man in den Wald hineinruft, so schallt es heraus“. Dieses kommt nicht nur in Handlungen, sondern auch im Rahmen der Wahrnehmung unserer Umwelt zum Tragen und hat rückwirkend auch auf unsere eigene Lebensqualität großen Einfluss.
Transkranielle Gleichstromstimulation und Sertralin zur Behandlung der Zwangsstörung
Authors: Ann-Katrin Tesar , Harlander Veronica , Rötzer Max , Vilotic Dragoljub , Padberg Frank , Menke Andreas , Palm Ulrich 
Published: November 2021

ZUSAMMENFASSUNGZwangsgedanken und -handlungen sind für Betroffene meist quälend und können mit einer hohen Beeinträchtigung des sozialen und beruflichen Funktionsniveaus verbunden sein. Wir berichten von einer 30-jährigen Patientin mit bislang therapieresistenter Zwangsstörung, die mit transkranieller Gleichstromstimulation als Zusatzverfahren zur Medikation und Psychotherapie behandelt wurde. Zum Einsatz kam dabei eine für die Depressionsbehandlung typische Elektrodenplatzierung über beiden dorsolateralen präfrontalen Kortizes. Nach einer 3-wöchigen Behandlung mit 15 Stimulationen wurde eine deutliche Reduktion der Zwangssymptomatik erreicht, die auch 3 Wochen nach der Behandlung noch anhielt. Neue Therapieverfahren aus dem Bereich der nicht invasiven Hirnstimulation, wie die transkranielle Gleichstromstimulation, könnten bei therapieresistenter Zwangserkrankung einen potenziellen Behandlungsansatz darstellen.
Symbrachydactyly
Authors: Balakrishnan Govindasamy , Vijayaragavan S. , Somesh Balakrishnan 
Published: November 2021

AbstractSymbrachydactyly is a rare congenital hand malformation in which a child is born with abnormally short digits that may be webbed, misshaped, or missing, and it is usually a unilateral condition. There is no standardized treatment algorithm for the management of symbrachydactyly. The function of the hand is often not adequate and requires early surgical intervention to restore useful prehension and appearance. This CME article presents a brief review of the embryology, history, classification and clinical presentation, and author's experience of treating 19 children with symbrachydactyly over 10 years. Creation of thumb web, lengthening of thumb, and creating an opposition post results in prehension of hand with an improved quality of life.
Variação da altura patelar nas artroplastias totais do joelho e sua relação com a substituição ou não da patela
Authors: Cenni Marcos Henrique Frauendorf , Pinheiro Junior Lúcio Flávio Biondi , Oliveira Mateus Aguilar de , Lago Augusto Groberio , Rodrigues Raphael Cardoso 
Published: November 2021

Resumo
Objetivo Comparar a medida da altura patelar no pré- e pós-operatório das artroplastias totais do joelho (ATJs) e sua variação nos pacientes com e sem substituição patelar.
Métodos Avaliação retrospectiva de radiografias de pacientes submetidos a ATJ entre 2014 e 2020. Foi feita a avaliação de radiografias em perfil, usando o índice de altura patelar de Caton-Deschamps modificado, comparando as medidas do pré- e pós-operatório de 90 pacientes, totalizando 100 joelhos. A seguir, foi feita a comparação de dois grupos, com técnica cirúrgica distinta, considerando a substituição ou não da patela. Todos os pacientes que tiveram radiografias avaliadas tiveram indicação de ATJ por osteoartrose sem procedimentos prévios que pudessem interferir na altura patelar.
Resultados A análise estatística demonstrou uma diferença estatisticamente significativa, sendo o índice pré-operatório superior ao pós-operatório; evidenciando um abaixamento global da altura patelar. O índice Caton-Deschamps modificado para ATJ pré-operatório médio foi de 1,41 (±0,25), e o pós foi de 1,31 (±0,25), p < 0,001.Não foi encontrada diferença significativa na variação deste índice quando comparados os grupos com e sem substituição patelar. A diferença média do índice no grupo sem patela foi de 0,11 e no grupo com patela foi de 0,08, sendo esta diferença considerada não significativa, p = 0,510.
Conclusão Podemos concluir que a altura patelar teve variação significativa no grupo total, com redução da altura patelar no pós-operatório. Entretanto, a altura não variou de forma significativa entre os grupos pós-operatórios com e sem substituição patelar, independentemente da opção do cirurgião.
Enhanced microscopic dynamics in mucus gels under a mechanical load in the linear viscoelastic regime
Authors: Larobina Domenico , Pommella Angelo , Philippe Adrian-Marie , Nagazi Med Yassine , Cipelletti Luca 
Published: November 2021

Significance
Mucus is a biological gel protecting several tissues. Its key properties result from a crucial balance between solid-like and fluid-like behavior, ensured by the nonpermanent nature of the bonds between its macromolecular constituents. Our understanding of the micrometer-scale response of mucus to an applied stress is still rudimentary, although in living organisms, stresses acting on mucus are ubiquitous, from bacterial penetration to coughing and peristalsis. We show that under a modest applied stress, in the mechanical linear regime, the microscopic dynamics of pig gastric mucus transiently accelerate by up to 2 orders of magnitude. A simple model rationalizes this previously unrecognized fluidization mechanism stemming from elastic recoil following bond breaking and generalizes our findings to networks with reversible bonds.
How explicit instruction improves phonological awareness and perception of L2 sound contrasts in younger and older
adults
Authors: Felker Emily , Janse Esther , Ernestus Mirjam , Broersma Mirjam 
Published: November 2021

Abstract
Despite the importance of conscious awareness in second language acquisition theories, little is known about how
L2 speech perception can be improved by explicit phonetic instruction. This study examined the relationship between phonological
awareness and perception in Dutch younger and older adult L2 listeners, focusing on English contrasts of two types: a familiar
contrast in an unfamiliar position (word-final /t/-/d/) and an unfamiliar contrast (/æ/-/ε/). Awareness was assessed with a task
in which written minimal pairs and homophone pairs had to be judged as sounding the same or different. Perception was assessed
with a two-alternative forced-choice identification task with auditorily presented words from minimal pairs. We investigated
whether listeners’ awareness and perception improved after a video-based explicit instruction that oriented their attention to one
of these contrasts, and we tested whether including information about the phonetic cue of vowel duration increased learning.
Awareness and perception of each contrast were shown to be moderately correlated at the study’s outset. Furthermore, awareness and
perception for each contrast generally improved more after the instruction drawing attention to that contrast. However, the
effectiveness of explicit phonetic instruction varied depending on the combination of the contrast, cue information, and listener
age group.
The adsorption, kinetics, and interaction mechanisms of various types of estrogen on electrospun polymeric nanofiber membranes
Authors: Yasir Muhammad , Šopík Tomáš , Lovecká Lenka , Kimmer Dušan , Sedlařík Vladimír 
Published: November 2021

Abstract
This study focuses on the adsorption kinetics of four highly potent sex hormones (estrone (E1), 17β-estradiol (E2), 17α-ethinylestradiol (EE2), and estriol (E3)), present in water reservoirs, which are considered a major cause of fish feminization, low sperm count in males, breast and ovarian cancer in females induced by hormonal imbalance. Herein, electrospun polymeric nanostructures were produced from cellulose acetate, polyamide, polyethersulfone, polyurethanes (918 and elastollan), and polyacrylonitrile (PAN) to simultaneously adsorbing these estrogenic hormones in a single step process and to compare their performance. These nanofibers possessed an average fiber diameter in the range 174–330 nm and their specific surface area ranged between 10.2 and 20.9 m2 g−1. The adsorption–desorption process was investigated in four cycles to determine the effective reusability of the adsorption systems. A one-step high-performance liquid chromatography technique was developed to detect and quantify concurrently each hormone present in the solution. Experimental data were obtained to determine the adsorption kinetics by applying pseudo-first-order, pseudo-second-order and intraparticle diffusion models. Findings showed that E1, E2 and EE2 best fitted pseudo-second-order kinetics, while E3 followed pseudo-first-order kinetics. It was found that polyurethane Elastollan nanofibers had maximum adsorption capacities of 0.801, 0.590, 0.736 and 0.382 mg g−1 for E1, E2, EE2 and E3, respectively. In addition, the results revealed that polyurethane Elastollan nanofibers had the highest percentage efficiency of estrogens removal at ∼58.9% due to its strong hydrogen bonding with estrogenic hormones, while the least removal efficiency for PAN at ∼35.1%. Consecutive adsorption–desorption cycles demonstrated that polyurethane maintained the best efficiency, even after being repeatedly used four times compared to the other polymers. Overall, the findings indicate that all the studied nanostructures have the potential to be effective adsorbents for concurrently eradicating such estrogens from the environment.
Average number is an insufficient metric for interferometry
Authors: Branford Dominic , Rubio Jesús 
Published: November 2021

Abstract
We argue that analysing schemes for metrology solely in terms of the average particle number can obscure the number of particles effectively used in informative events. For a number of states we demonstrate that, in both frequentist and Bayesian frameworks, the average number of a state can essentially be decoupled from the aspects of the total number distribution associated with any metrological advantage.
Plasma-wall interaction studies in W7-X: main results from the recent divertor operations
Authors: Dhard C P , Brezinsek S , Mayer M , Naujoks D , Masuzaki S , Zhao D , Yi R , Oelmann J , Schmid K , Romazanov J , Pardanaud C , Kandler M , Kharwandikar A K , Schlisio G , Volzke O , Grote H , Gao Y , Rudischhauser L , Goriaev A , Wauters T , Kirschner A , Sereda S , Wang E , Rasinski M , Dittmar T , Motojima G , Hwangbo D , Kajita S , Balden M , Burwitz V V , Neu R , Linsmeier Ch , W7-X Team the 
Published: November 2021

AbstractWendelstein 7-X (W7-X) is an optimized stellarator with a 3-dimensional five-fold modular geometry. The plasma-wall-interaction (PWI) investigations in the complex 3D geometry of W7-X were carried out byin situspectroscopic observations, exhaust gas analysis and post-mortem measurements on a large number of plasma-facing components extracted after campaigns. The investigations showed that the divertor strike line areas on the divertor targets appeared to be the major source of carbon impurities. After multistep erosion and deposition events, carbon was found to be deposited largely at the first wall components, with thick deposits of >1μm on some baffle tiles, moderate deposits on toroidal closure tiles and thin deposits at the heat shield tiles and the outer wall panels. Some amount of the eroded carbon was pumped out via the vacuum pumps as volatile hydrocarbons and carbon oxides (CO, CO2) formed due to the chemical processes. Boron was introduced by three boronizations and one boron powder injection experiment. Thin boron-dominated layers were found on the inner heat shield and the outer wall panels, some boron was also found at the test divertor unit and in redeposited layers together with carbon. Local erosion/deposition and global migration processes were studied using field-line transport simulations, analytical estimations, 3D-WallDYN and ERO2.0 modeling in standard magnetic field configuration.
The gateware calibration unit for the KM3NeT telescope
Authors: Calvo D. , Real R. , Amaro A. , van Beveren V. , Chiarusi T. , Mastroianni S. , Musico P. , Pellegini G. , Jansweijer P. , Colonges S. , Bozza C. , Nicolau C. , Díaz A. , Ilioni A. , Le Breton R. , Champion C. , Keller P. , Boutonnet C. 
Published: November 2021

Abstract
The KM3NeT collaboration is currently deploying the first detection units of a neutrino observatory in the Mediterranean Sea, which, once completed, will be equipped with thousands of so-called digital optical modules. In addition to the detection units KM3NeT has designed an independent calibration unit, housing a set of calibration instruments, including e.g. an acoustic beacon and a laser beacon. The calibration unit and the embedded software developed to operate it are presented here.
Beam-induced electron multipacting with mode resonance in a vacuum chamber
Authors: Cha H.J. , Saez de Jauregui D. , Grau A. , Müller A.-S. 
Published: November 2021

Abstract
Some vacuum chambers in particle accelerators perform a waveguide- or resonator-like behavior due to their unique geometries. Electron multipacting caused by such a structural property might be able to overwhelm the classical beam-induced multipacting. This article shows that the wakefields of particle beams could stimulate the resonant modes of a vacuum chamber with a near-rectangular waveguide shape and accordingly induce much stronger electron avalanche in the chamber. Especially, it has been believed that the multipacting is responsible for pressure rise in a vacuum chamber, where energetic secondary electrons with growing numbers collide with gas particles at the chamber wall. Based on numerical simulations, the electron multipacting mechanism with the mode resonance is proposed, which can explain the significant pressure variation measured in our cryogenic vacuum chamber.
Micro-climate to macro-risk: mapping fine scale differences in mosquito-borne disease risk using remote sensing
Authors: Boser Anna , Sousa Daniel , Larsen Ashley , MacDonald Andrew 
Published: November 2021

Abstract
Mosquito-borne diseases (MBD) threaten over 80% of the world’s population, and are increasing in intensity and shifting in geographical range with land use and climate change. Mitigation hinges on understanding disease-specific risk profiles, but current risk maps are severely limited in spatial resolution. One important determinant of MBD risk is temperature, and though the relationships between temperature and risk have been extensively studied, maps are often created using sparse data that fail to capture microclimatic conditions. Here, we leverage high resolution land surface temperature (LST) measurements, in conjunction with established relationships between air temperature and MBD risk factors like mosquito biting rate and transmission probability, to produce fine resolution (70 m) maps of MBD risk components. We focus our case study on West Nile virus (WNV) in the San Joaquin Valley of California, where temperatures vary widely across the day and the diverse agricultural/urban landscape. We first use field measurements to establish a relationship between LST and air temperature, and apply it to Ecosystem Spaceborne Thermal Radiometer Experiment data (2018–2020) in peak WNV transmission months (June–September). We then use the previously derived equations to estimate spatially explicit mosquito biting and WNV transmission rates. We use these maps to uncover significant differences in risk across land cover types, and identify the times of day which contribute to high risk for different land covers. Additionally, we evaluate the value of high resolution spatial and temporal data in avoiding biased risk estimates due to Jensen’s inequality, and find that using aggregate data leads to significant biases of up to 40.5% in the possible range of risk values. Through this analysis, we show that the synergy between novel remote sensing technology and fundamental principles of disease ecology can unlock new insights into the spatio-temporal dynamics of MBDs.