bluuebunny/crossref_metadata_2025_split huggingface dataset:
Local atomic structure studies of Zr55Cu35Al10 alloy around Tg
Authors: Zhao Jingfeng , Chen Yuhang , Shao Chucheng , Liu Jiang , Zhu Genyu , Zhou Xuefeng 
Published: June 2023

AbstractAs a result of examining the structure of Zr55Cu35Al10 alloy around the glass transition temperature (Tg) using the classical molecular dynamics simulations, it was proven that the atomic bonds in the interconnecting zones (i-zones) became loose with the small amount of energy absorption, and it became free volumes easily when the temperature approached Tg. Instead of i-zones, when clusters were largely separated by free volume networks, the solid amorphous structure was converted into supercooled liquid state, resulting in a sharp strength reduce and the great plasticity change from a limited plastic deformation to superplasticity.
Iron limitation of kelp growth may prevent ocean afforestation
Authors: Paine Ellie R. , Boyd Philip W. , Strzepek Robert F. , Ellwood Michael , Brewer Elizabeth A. , Diaz-Pulido Guillermo , Schmid Matthias , Hurd Catriona L. 
Published: June 2023

AbstractCarbon dioxide removal (CDR) and emissions reduction are essential to alleviate climate change. Ocean macroalgal afforestation (OMA) is a CDR method already undergoing field trials where nearshore kelps, on rafts, are purposefully grown offshore at scale. Dissolved iron (dFe) supply often limits oceanic phytoplankton growth, however this potentially rate-limiting factor is being overlooked in OMA discussions. Here, we determine the limiting dFe concentrations for growth and key physiological functions of a representative kelp species,Macrocystis pyrifera, considered as a promising candidate for OMA. dFe additions to oceanic seawater ranging 0.01-20.2 nM Fe′ ‒ Fe′ being the sum of dissolved inorganic Fe(III) species ‒ result in impaired physiological functions and kelp mortality. Kelp growth cannot be sustained at oceanic dFe concentrations, which are 1000-fold lower than required byM. pyrifera. OMA may require additional perturbation of offshore waters via dFe fertilisation.
Flexible dimensional hierarchy of higher-order topology in the stacked Kagome-chain acoustic crystal
Authors: Zhang Yuexin , Tang Jie , Dai Xiaoyu , Xiang Yuanjiang 
Published: June 2023

AbstractManipulating wave propagation and energy collection plays a core role in modern physics, for which topological insulators hosting robust boundary states offer an ideal platform. However, there exist challenges in integrating multiple topological states like two-dimensional (2D) surface state, one-dimensional (1D) hinge state, and zero-dimensional (0D) corner state into a single three-dimensional (3D) architecture. Here we introduce a dimensional hierarchy acoustic structure with a piled 3D Kagome-chain crystal. By tuning the inter- and intra-layer hopping, we lift the 3D bulk states into 2D surface states. A further distortion on the in-plane unit cell makes the system support the 1D hinge and 0D corner states simultaneously. This hierarchy keeps the parent architecture unchanged. Analytically, we prove the robustness of our framework in different geometrical configurations. Our research offers insight for the practical use of the sonic or optical device with diversified topological modes like wave concentrations and transmissions.
Impact of solid-electrolyte interphase reformation on capacity loss in silicon-based lithium-ion batteries
Authors: Vorauer T. , Schöggl J. , Sanadhya S. G. , Poluektov M. , Widanage W. D. , Figiel L. , Schädler S. , Tordoff B. , Fuchsbichler B. , Koller S. , Brunner R. 
Published: June 2023

AbstractHigh-density silicon composite anodes show large volume changes upon charging/discharging triggering the reformation of the solid electrolyte interface (SEI), an interface initially formed at the silicon surface. The question remains how the reformation process and accompanied material evolution, in particular for industrial up-scalable cells, impacts cell performance. Here, we develop a correlated workflow incorporating X-ray microscopy, field-emission scanning electron microscopy tomography, elemental imaging and deep learning-based microstructure quantification suitable to witness the structural and chemical progression of the silicon and SEI reformation upon cycling. The nanometer-sized SEI layer evolves into a micron-sized silicon electrolyte composite structure at prolonged cycles. Experimental-informed electrochemical modelling endorses an underutilisation of the active material due to the silicon electrolyte composite growth affecting the capacity. A chemo-mechanical model is used to analyse the stability of the SEI/silicon reaction front and to investigate the effects of material properties on the stability that can affect the capacity loss.
Frequent pulse disturbances shape resistance and resilience in tropical marine microbial communities
Authors: Wijaya Winona , Suhaimi Zahirah , Chua Cherlyn Xin’Er , Sunil Rohan Shawn , Kolundžija Sandra , Bin Rohaizat Ahmad Muzakkir , Md. Azmi Norzarifah Binti , Hazrin-Chong Nur Hazlin , Lauro Federico M 
Published: June 2023

Abstract
The Johor Strait separates the island of Singapore from Peninsular Malaysia. A 1-kilometer causeway built in the early 1920s in the middle of the strait effectively blocks water flowing to/from either side, resulting in low water turnover rates and build-up of nutrients in the inner Strait. We have previously shown that short-term rather than seasonal environmental changes influence microbial community composition in the Johor Strait. Here, we present a temporally-intensive study that uncovers the factors keeping the microbial populations in check. We sampled the surface water at four sites in the inner Eastern Johor Strait every other day for two months, while measuring various water quality parameters, and analysed 16S amplicon sequences and flow-cytometric counts. We discovered that microbial community succession revolves around a common stable state resulting from frequent pulse disturbances. Among these, sporadic riverine freshwater input and regular tidal currents influence bottom-up controls including the availability of the limiting nutrient nitrogen and its biological release in readily available forms. From the top-down, marine viruses and predatory bacteria limit the proliferation of microbes in the water. Harmful algal blooms, which have been observed historically in these waters, may occur only when there are simultaneous gaps in the top-down and bottom-up controls. This study gains insight into complex interactions between multiple factors contributing to a low-resistance but high-resilience microbial community and speculate about rare events that could lead to the occurrence of an algal bloom.
Challenges in supplying empirical proof for predictions derived from Species Distribution Models (SDMs): the case of an invasive cyanobacterium
Authors: Meriggi Carlotta , Mehrshad Maliheh , Johnson Richard K , Laugen Ane T , Drakare Stina 
Published: June 2023

Abstract
Species distribution models (SDMs) calibrated with bioclimatic variables revealed a high probability for range expansion of the invasive toxin producing cyanobacterium, Raphidiopsis raciborskii to Sweden, where no reports of its presence have hitherto been recorded. While predictions focused on the importance of climate variables for possible invasion, other barriers to dispersal and successful colonization need to be overcome by the species for successful invasion. In this study, we combine field-based surveys of R. raciborskii (microscopy and molecular analysis using species-specific primers) of 11 Swedish lakes and in-silico screening of environmental DNA using 153 metagenomic datasets from lakes across Europe to validate the SDMs prediction. Field-based studies in lakes with high/low predicted probability of occurrence did not detect the presence of R. raciborskii, and in-silico screening only detected hints of its presence in 5 metagenomes from lakes with probability ranging from 0.059 to 0.825. The inconsistencies between SDMs results and both field-based/in-silico monitoring could be due to either sensitivity of monitoring approaches in detecting early invasions or uncertainties in SDMs that focused solely on climate drivers. However, results highlight the necessity of proactive monitoring with high temporal and spatial frequency.
POSS-based polyionic liquids for efficient CO2 cycloaddition reactions under solvent- and cocatalyst-free conditions at ambient pressure
Authors: Xiao Longqiang , Lai Yiming , Song Qianyu , Cai Jingyu , Zhao Rui , Hou Linxi 
Published: June 2023

The type and content of imidazole ions are varied to synthesise controllable polymers of specific surface area and pore size. The synthesised materials are able to catalyse the cyclisation of epoxides with CO2 under mild conditions.
The role of terminal ligands in the slow relaxation of magnetisation and luminescence thermometry of dinuclear NdIII complexes
Authors: Bispo-Jr Airton G. , Gálico Diogo A. , Diaz-Rodriguez Roberto M. , Ovens Jeffrey S. , Sigoli Fernando A. , Murugesu Muralee 
Published: June 2023

Magneto- and opto-structural correlations are used as tools to help understand how changes of the crystal field components acting on NdIII influences the slow relaxation of magnetisation and luminescence thermometry of NdIII dinuclear complexes.
The dark neutral medium is (mostly) molecular hydrogen
Authors: Liszt H. , Gerin M. 
Published: June 2023

Context. More gas is sometimes inferred in molecular cloud complexes than is represented in HI or CO emission, and this is called dark neutral medium (DNM).
Aims. Our aim is to extend a study of DNM along 13 directions in the outskirts of Chamaeleon by determining the atomic or molecular character of the DNM along a larger sample of sightlines.
Methods. We acquired ALMA ground rotational state absorption profiles of HCO+ and other molecules toward 33 compact extragalactic continuum background sources seen toward the Galactic anticenter, deriving N(H2)=N(HCO+)/3 × 10−9 as before. We observed J = 1−0 CO emission with the IRAM 30m telescope in directions where HCO+ was newly detected.
Results. HCO+ absorption was detected in 28 of 33 new directions and CO emission along 19 of those 28. The five sightlines lacking detectable HCO+ have three times lower <EB–V> and <N(DNM)>. Binned in EB–V, N(H2) and N(DNM) are strongly correlated and vary by factors of 50–100 over the observed range EB–V ≈0.05–1 mag, while N(HI) varies by factors of only 2–3. On average N(DNM) and N(H2) are well matched, and detecting HCO− absorption adds little to no H2 in excess of the previously inferred DNM. There are five cases where 2N(H2) < N(DNM)/2 indicates saturation of the HI emission profile. For sightlines with WCO ≥ 1 K-km s‒1, the CO-H2 conversion factor N(H2)/WCO = 2–3 × 1020 cm‒2 /(1 K-km s‒1) is higher than is derived from studies of resolved clouds in γ-rays.
Conclusions. Our work sampled primarily atomic gas with a mean H2 fraction ≈1/3, but the DNM is almost entirely molecular. CO fulfills its role as an H2 tracer when its emission is strong, but large-scale CO surveys are not sensitive to H2 columns associated with typical values N(DNM) = 2–6 × 1020 cm‒2. Lower XCO values from γ-ray studies arise in part from different definitions and usage. Sightlines with WCO ≥ 1 K-km s‒1 represent 2/3 of the H2 detected in HCO+ and detecting 90% of the H2 would require detecting CO at levels Wco ≈ 0.2–0.3 K-km s‒1.
Can Transvaginal Cervical Elastography predict the success of
induction of labor with oxytocin?
Authors: Halilzade Inci , Halilzade Mohammad İbrahim , Sert Ümit Yasemin , Alkan Mihriban , Keskin Hüseyin Levent 
Published: June 2023

Abstract
ObjectiveWe aimed to show whether elastography can be analternative,
although the Bishop score used in the follow-up of labor induction success with
oxytocin is a relative concept.
Material and methods This prospective case-control study includes 56 cases
admitted to a tertiary maternity hospital for induction between March and June
2019. Cervical elastography was applied to patients before induction. Induction
success in pregnant women who underwent induction with oxytocin was accepted to
be greater than Bishop 9. The cases were divided into two groups as successful
(n=28) and unsuccessful (n=28) induction, and their
elastosonographic findings were compared.
ResultsIn 28 cases with successful induction (Bishop >9, and
vaginal delivery occurred in 28), the mean stiffness of the cervix in
measurements from four regions was 13.6 ±3.7 kPa in the measurement of
the cervix with the elastography method before induction was started, while this
value was measured as 14.9 ± 3.1 in cases where induction was
unsuccessful (t- value: -1.321, p=0.194).
Conclusions Our study showed that pre-induction stiffness of the cervix
cannot predict the success of labor induction with oxytocin. More studies with
larger samples are needed to arrive at a decent conclusion. In addition, results
can be more assuring with the developing technique and sensitivity of
elastography.
Breast Implant-Associated Tumors
Authors: von Fritschen Uwe , Kremer Thomas , Prantl Lukas , Fricke Alba 
Published: June 2023

AbstractIn addition to anaplastic large T-cell lymphomas (BIA-ALCL), other implant-related tumors have been described for some years. Squamous cell carcinoma (SSC) and B-cell lymphomas occurred in
very rare cases. The unexplained pathogenesis as well as the unclear individual risk profile is an ongoing source of uncertainty for patients and physicians. The pathogenesis of the tumors
is still largely not understood. While BIA-ALCL occurs more frequently with textured breast implants, other tumors were also observed with smooth implants and at other implant sites.
Multiple potential mechanisms are discussed. It is suspected that the etiology of a chronic inflammatory response and subsequently immunostimulation is multifactorial and appears to play a
key role in the malignant transformation. Since there are currently no sufficiently valid data for a specific risk assessment, this must be done with caution. This article presents the
incidence, pathogenesis, as well as the level of evidence according to the current state of knowledge, and evaluates and discusses the current literature.
Artificial Intelligence for Computer-Aided Drug
Discovery
Authors: Kate Aditya , Seth Ekkita , Singh Ananya , Chakole Chandrashekhar Mahadeo , Chauhan Meenakshi Kanwar , Singh Ravi Kant , Maddalwar Shrirang , Mishra Mohit 
Published: June 2023

AbstractThe continuous implementation of Artificial Intelligence (AI) in multiple
scientific domains and the rapid advancement in computer software and hardware,
along with other parameters, have rapidly fuelled this development. The
technology can contribute effectively in solving many challenges and constraints
in the traditional development of the drug. Traditionally, large-scale chemical
libraries are screened to find one promising medicine. In recent years, more
reasonable structure-based drug design approaches have avoided the first
screening phases while still requiring chemists to design, synthesize, and test
a wide range of compounds to produce possible novel medications. The process of
turning a promising chemical into a medicinal candidate can be expensive and
time-consuming. Additionally, a new medication candidate may still fail in
clinical trials even after demonstrating promise in laboratory research. In
fact, less than 10% of medication candidates that undergo Phase I trials
really reach the market. As a consequence, the unmatched data processing power
of AI systems may expedite and enhance the drug development process in four
different ways: by opening up links to novel biological systems, superior or
distinctive chemistry, greater success rates, and faster and less expensive
innovation trials. Since these technologies may be used to address a variety of
discovery scenarios and biological targets, it is essential to comprehend and
distinguish between use cases. As a result, we have emphasized how AI may be
used in a variety of areas of the pharmaceutical sciences, including in-depth
opportunities for drug research and development.
Digitale Kontrolle der Adhärenz für die Behandlung von Drogenmissbrauch
Authors: Simojoki Kaarlo , Nowak Manfred , Pitten Stephan , Baum Klaus 
Published: June 2023

ZusammenfassungZiel der Studie Die Kontrolle der Adhärenz gehört unabdingbar zur Therapie drogenabhängiger Patient:innen. Die dazu meistgenutzte Matrix ist der Urin, bei deren Gewinnung bis vor kurzem die Sichtkontrolle beim Urinieren oder bei der Einnahme einer Urinmarkersubstanz notwendig war, um mögliche Manipulationen aufzudecken. In den letzten Jahren wurde ein telemedizinisches Verfahren entwickelt (Ruma Digital-System (Pro), Ruma GmbH, Deutschland), bei dem der/die Patient:in während einer zweiminütigen Smartphone-Videoaufzeichnung mit offline-Kontrolle eine Urinmarker-Substanz schluckt (Polyethylenglykole) und die nachfolgende Urinprobe selbstständig an das zuständige Labor verschickt. In der vorliegenden Beobachtungsstudie wurde überprüft, ob es eine Patientengruppe mit bestimmten Merkmalen ist, die das telemetrische Verfahren akzeptiert, inwieweit das Ruma Digital-System (Pro) für Interessierte auch nach mehrmaliger Nutzung als Kontrolle der Beigebrauchsfreiheit vorstellbar ist und welche Vor- und Nachteile aus dem telemetrischen Verfahren hervorgehen.Methodik Die Gruppenzuordnung der Patient:innen erfolgte auf freiwilliger Basis. Insgesamt 133 Patient:innen (48 Frauen, 85 Männer) nahmen in einer Kontroll- (KG, n=65) und einer Interventionsgruppe (IG, n=68) teil. IG verwendete das Ruma Digital-System (Pro), bei KG wurden die Urinproben unter Sichtkontrolle genommen. Unmittelbar nach der ersten (TK1) und nach der 5. Urinkontrolle (8 bis 12 Wochen, TK5) wurde der psycho-sozial orientierte Fragebogen PARADISE 24 eingesetzt, in der Interventionsgruppe wurden zusätzlich Fragen zum Umgang und der Zufriedenheit mit dem Ruma-Digital-System (Pro) gestellt. Die Antworten dieser Fragen wurden in Quartilen der PARADISE 24 Ergebnisse zum Zeitpunkt TK5 differenziert.Ergebnisse Die Patient:innen, die sich für das Ruma Digital-System (Pro) entschieden, waren überwiegend jünger, männlich und hatten geringere psycho-soziale Schwierigkeiten. Im beobachteten Zeitraum verstärkte sich die Akzeptanz für das telemedizinische Verfahren. In dieser Gruppe kam es zu folgenden Veränderungen: Die überwiegende Mehrheit der Patient:innen hatte ein verringertes Schamgefühl bei der Urinkontrolle, konnte ihren Alltag besser bewältigen und würde das Verfahren weiterempfehlen. Bei ca. zwei Drittel der Patient:innen kam es zu einer Zeitersparnis infolge des Wegfalls von Anreise- und Wartezeiten für die Kontrolle.Schlussfolgerung Das telemedizinische Verfahren stärkt die Selbstwirksamkeit derjenigen Patient:innen, die das System akzeptieren. Es ist psychologisch gegenüber der Sichtkontrolle weniger belastend und kann auch im Falle einer pandemischen Lage für die Kontrolle der Therapietreue uneingeschränkt genutzt werden.
Geburt im hebammengeleiteten Kreißsaal eines
Perinatalzentrums – Lernkurve, Ergebnisse und Benchmark
Authors: Andraczek Theresa , Magister Susann , Bautzmann Sandy , Poppke Stephanie , Stepan Holger , Tauscher Anne 
Published: June 2023

Zusammenfassung
Einleitung Die Mehrzahl der Geburten in Deutschland erfolgt in einer
Klinik. Seit 2003 wurde in Deutschland die Geburtshilfe durch das Angebot eines
Hebammenkreißsaals (HKS) in einigen Kliniken erweitert. Ziel der Studie
war es, Unterschiede eines hebammengeleiteten und ärztlich geleiteten
Kreißsaals hinsichtlich medizinischer Parameter in einem
Perinatalzentrum Level 1 zu analysieren.
Material und Methoden Im Zeitraum von 12/2020 bis 12/2021
wurden retrospektiv alle im HKS begonnen Geburten analysiert und mit einer
primär ärztlich geleiteten Kontrollkohorte verglichen. Als
Zielgrößen wurden geburtshilfliche Interventionen,
Entbindungsmodus und -dauer, Gebärposition sowie das maternale und
neonatale Outcome definiert.
Ergebnisse Der Anteil der im HKS gestarteten Entbindungen an der
Gesamtgeburtenrate betrug 4.8% (n=132). Die Mehrzahl der
Überleitungen erfolgte auf Wunsch der Gebärenden nach einer
effektiveren Analgesie (n=40, 52,6%). Bei ärztlich
indizierten Überleitungen (n=30, 39,5%)
überwogen Überleitungen aufgrund von CTG-Auffälligkeiten
(40%) und ausbleibender Wehentätigkeit nach vorzeitigem
Blasensprung (36,7%). 43,9% der Gebärenden konnten
erfolgreich im HKS gebären. Die Episiotomierate im ärztlich
geleiteten Kreißsaal war signifikant höher im Vergleich zum HKS
(p=0,019). Im übergeleiteten Kreißsaal wurden
signifikant mehr Periduralanästhesien durchgeführt als im
primär ärztlich und erfolgreich hebammengeleiteten
Kreißsaal, welche zudem keine signifikanten Unterschiede in der PDK-Rate
untereinander aufwiesen (p<0,001).
Schlussfolgerung Die Geburt in einem HKS innerhalb eines Perinatalzentrums
kann bei risikoarmen Schwangeren als gleichwertige Alternative zu der
primär ärztlich geleiteten Geburt angesehen werden.
Asymmetric Catalytic Hydroboration of Enol Carbamates Enables an Enantioselective Matteson Homologation
Authors: Ready Joseph M. , Kuznetsov Dmitry M. 
Published: June 2023

AbstractA rhodium-catalyzed asymmetric hydroboration of enol carbamates yields α-boryl carbamates with a good enantioselectivity. The enol carbamate starting materials can be prepared with moderate Z-selectivity by using a modified Juila olefination; they can then be used as the resulting E/Z mixtures, taking advantage of the faster reactivity of the major Z-isomers in the directed hydroboration. Optically active α-boryl carbamates participate in a Matteson-type homologation with Grignard reagents, in which the O-carbamate is substituted, with high conservation of optical activity, to provide enantioenriched secondary boronic esters.
Sustainable Organocatalytic Processes to Access Alkyl SuFEx Click Hubs and Tetrasubstituted Carbon Centers: Potential Libraries for Multidisciplinary Applications
Authors: Bae Han Yong , Kim Woo Hee , Park Jin Hyun , Lee Sun Bu , Israr Muhammad , Koo Byeong Jun , Kim Soo Bok , Kim Soyeon 
Published: June 2023

AbstractIn this Account, we provide an overview of our recent achievements on sustainable organocatalysis. Our group has unveiled the effectiveness of specific organocatalysts under various environmentally benign conditions. We have found that N-heterocyclic carbene and phosphazene superbases exhibit favorable performances in bulk aqueous reaction environments. In addition, the use of organic superacid catalysts results in synergistic effects when hydrogen-bond donor catalysts are assembled in aqueous media. Moreover, we discovered that a neutral organic salt precatalyst can generate a potent silylium Lewis acid catalyst in situ, specifically under solvent-free conditions. These innovative, sustainable organocatalytic processes have successfully facilitated the conversion of raw starting materials into valuable compounds, including sulfur(VI) fluoride exchange (SuFEx) click hubs and tetrasubstituted carbon centers incorporating heteroatoms.1	Introduction2	Water-Accelerated N-Heterocyclic Carbene (NHC) Catalysis for β-Aminosulfonyl Fluorides3	Water-Accelerated Phosphazene Superbase Catalysis for β-Sulfidosulfonyl Fluorides and γ-Geminal Dithioester-Incorporated Sulfonyl Fluorides4	Water-Accelerated Synergistic Superacid Catalysis for α-Tertiary Amines5	Solvent-, Metal-, and Purification-Free PPM (parts per million) Neutral Organic Salt Catalysis for Tertiary Cyanohydrin Derivatives6	Conclusion