bluuebunny/crossref_metadata_2025 huggingface dataset:
A comparative investigation of machine learning algorithms for predicting safety signs comprehension based on socio-demographic factors and cognitive sign features
Authors: Rostamzadeh Sajjad , Abouhossein Alireza , Saremi Mahnaz , Taheri Fereshteh , Ebrahimian Mobin , Vosoughi Shahram
Published: July 2023

This study examines whether the socio-demographic factors and cognitive sign features can be used for envisaging safety signs comprehensibility using predictive machine learning (ML) techniques. This study will determine the role of different machine learning components such as feature selection and classification to determine suitable factors for safety construction signs comprehensibility. A total of 2310 participants were requested to guess the meaning of 20 construction safety signs (four items for each of the mandatory, prohibition, emergency, warning, and firefighting signs) using the open-ended method. Moreover, the participants were asked to rate the cognitive design features of each sign in terms of familiarity, concreteness, simplicity, meaningfulness, and semantic closeness on a 0–100 rating scale. Subsequently, all eight features (age, experience, education level, familiarity, concreteness, meaningfulness, semantic closeness, and simplicity) were used for classification. Furthermore, the 14 most popular supervised classifiers were implemented and evaluated for safety sign comprehensibility prediction using these eight features. Also, filter and wrapper methods were used as feature selection techniques. Results of feature selection techniques indicate that among the eight features considered in this study, familiarity, simplicity, and meaningfulness are found to be the most relevant and effective components in predicting the comprehensibility of selected safety signs. Further, when these three features are used for classification, the K-NN classifier achieves the highest classification accuracy of 94.369% followed by medium Gaussian SVM which achieves a classification accuracy of 76.075% under hold-out data division protocol. The machine learning (ML) technique was adopted as a promising approach to addressing the issue of comprehensibility, especially in terms of determining factors affecting the safety signs' comprehension. The cognitive sign features of familiarity, simplicity, and meaningfulness can provide useful information in terms of designing user-friendly safety signs.
In vitro and in silico studies of the antiviral activity of polyhydrated fullerenes against influenza A (H1N1) virus
Authors: Zaremba Polina , Zaremba Andrii , Naumenko Krystyna , Yelipashev Mykhailo , Zahorodnia Svitlana
Published: July 2023

As of today, influenza viruses remain a relevant target for the development of antiviral compounds due to their rapid evolution and acquisition of the resistance to existing drugs. Fullerene derivatives have already shown the ability to successfully interact with viruses, and polyhydrated fullerenes (or fullerenols) are particularly attractive due to their compatibility with biological fluids and low toxicity. Therefore, the goal of this work was to study the effect of two batches of a mixture of polyhydrated fullerenes with a mass ratio of 78.1% C60/C70 and 21.9% C76/C78/C84 on the influenza A (H1N1) virus. It was determined that the mixture of fullerenols, along with the low toxicity, showed high antiviral activity with a decrease in the viral infectious titer up to 4 orders of magnitude. In addition, studied fullerenols did not affect the hemagglutination process and did not show any significant prophylactic activity. With the help of molecular docking and molecular dynamics simulation, the likely target of fullerenols' action was determined—the binding site of the RNA primer of the viral RNA-dependent RNA polymerase. Therefore, we assume that the high antiviral effect of polyhydrated fullerenes on influenza A virus is related to their interaction with the viral RNA polymerase.
Neon encapsulation by a hydroquinone organic crystalline clathrate under ambient conditions
Authors: Lim Sol Geo , Lee Jong-Won , Fujihisa Hiroshi , Oh Chang Yeop , Jang Jiyeong , Moon Dohyun , Takeya Satoshi , Muraoka Michihiro , Yamamoto Yoshitaka , Yoon Ji-Ho
Published: July 2023

The recent use of noble gases in laser devices and semiconductor lithography has greatly increased. However, there is no commercial technology for the storage of noble gases in solid materials owing to their chemical inertness and relative lightness. Here we report the simple synthesis and characteristics of a hydroquinone clathrate that stably captures neon at atmospheric pressure and room temperature. The highly flexible structure enables neon encapsulation in the one-dimensional channels of the clathrate framework despite their inter-cage migration through the hexagonal entrance of the cages. The neon uptake of as-synthesized hydroquinone clathrates is 37.3 g L−1 at 1 bar and 298 K. Increasing the temperature accelerates the release of neon from the flexible hydroquinone clathrate hydrogen-bonded organic framework, leading to guest-free clathrate formation at 1 bar and 400 K. This method represents a technological development for better storage and the controlled release of noble gases in solid structured materials.
Novel piperazine-1,2,3-triazole leads for the potential treatment of pancreatic cancer
Authors: Sun Jufeng , Baker Jennifer R. , Russell Cecilia C. , Pham Hong N. T. , Goldsmith Chloe D. , Cossar Peter J. , Sakoff Jennette A. , Scarlett Christopher J. , McCluskey Adam
Published: July 2023

Tight binding in the S100A2–p53 interaction groove = sub micromolar potencies against pancreatic cancer cell lines.
A fluorescent biosensor based on carbon quantum dots and single-stranded DNA for the detection of Escherichia coli
Authors: Bai Xiaolian , Ga Lu , Ai Jun
Published: July 2023

A preparation process of CQDs and a schematic representation of the AM determination based on the proposed fluorescent biosensor.
Correction: Construction of perfluorohexane/IR780@liposome coating on Ti for rapid bacteria killing under permeable near infrared light
Authors: Wang Xiuhua , Tan Lei , Liu Xiangmei , Cui Zhenduo , Yang Xianjin , Yeung Kelvin W. K. , Chu Paul K. , Wu Shuilin
Published: July 2023

Correction for ‘Construction of perfluorohexane/IR780@liposome coating on Ti for rapid bacteria killing under permeable near infrared light’ by Xiuhua Wang et al., Biomater. Sci., 2018, 6, 2460–2471, https://doi.org/10.1039/C8BM00602D.
Amyloid peptide hydrogels via formation of coordination polymers with Ag+ by its core peptide equipped with a C-cysteine
Authors: Wang Qian , Zhou Fu-Peng , Tao Dan-Dan , Wei Jin-Hong , Cai Rui , Jiang Yun-Bao
Published: July 2023

Hydrogelation of a KLVFF peptide equipped with a C-terminal cysteine residue was realized at a concentration of 0.05 wt% in the presence of Ag+.
Low temperature synthesis of crystalline pyrite FeS2 for high energy density supercapacitors
Authors: Vishwanathan Savithri , Matte H. S. S. Ramakrishna
Published: July 2023

Crystalline pyrite-FeS2 is synthesised by low-temperature solid-state annealing of FeOOH, a metastable precursor, in the presence of H2S gas. High energy density SCs are fabricated with FeS2 electrodes using organic and IL-based electrolytes.
Interfacial engineering of CuWO4/WO3 thin films precisely fabricated by ultrasonic spray pyrolysis for improved solar water splitting
Authors: Cao Feng , Sun Yuhan , Duan Xiaoyu , Li Mengyang , Chen Biao , Cao Yang , Liang Qinghua , El Nahrawy Amany M. , Qin Gaowu
Published: July 2023

Heterostructural CuWO4/WO3 thin films on FTO glass substrate with accurately controlled thickness and composition were fabricated by ultrasonic spray pyrolysis technique.
Flavonoids from Seabuckthorn (Hippophae rhamnoides L.) restore CUMS-induced depressive disorder and regulate the gut microbiota in mice
Authors: Xia Chen-Xi , Gao Alex Xiong , Zhu Yue , Dong Tina Ting-Xia , Tsim Karl Wah-Keung
Published: July 2023

Seabuckthorn flavonoids mitigated depressive behaviors, improved biochemical indexes and modulated the gut microbiota of CUMS-induced mice.
Single cell ICP-MS as a powerful analytical tool to determine metal content in individual pollen grains
Authors: Jiménez-Lamana Javier , Bierla Katarzyna , Leskova Alexandra , Curie Catherine , Szpunar Joanna , Mari Stephane
Published: July 2023

SC ICP MS analysis of Fe and Mn in pollen samples.
Bioorthogonal activation of prodrugs, for the potential treatment of breast cancer, using the Staudinger reaction
Authors: Mitry Madonna M. A. , Boateng Samuel Y. , Greco Francesca , Osborn Helen M. I.
Published: July 2023

A new and selective breast cancer-targeting prodrug system is described based on the Staudinger ligation bioorthogonal reaction.
Hydrothermal fabrication of Sn/SnO/SnO2 hybrid nanocomposites as highly reliable anodes for advanced lithium-ion batteries
Authors: Nam Nguyen Nhat , Nguyen Thanh Tung , Nguyen Thuy-An , Ngo Hai Dang , Nguyen Thi Hai Yen , Van Man Tran , Nguyen Minh Thu , Nguyen Dinh Quan , Nguyen Tuan Loi , Pham Hoai Phuong
Published: July 2023

We report the creation of novel materials via a Li-ion-battery-compatible, inexpensive, and simple process. Urea and SnCl2 were used as the precursors in the effective hydrothermal synthesis of a novel hybrid nanocomposite made of Sn, SnO, and SnO2.
Hollow heterostructured Cu1.96S/NiS microspheres coupled with nitrogen/sulfur dual-doped carbon realizing superior reaction kinetics and sodium storage
Authors: Yan Bo , Li Yan , Zhang Lulu , Yang Xuelin
Published: July 2023

Hierarchical Cu1.96S/NiS@DC nanomicrospheres exhibit enhanced sodium storage in terms of rate capability and cycle life.
Upconversion nanoparticle-based aptasensor for rapid and ultrasensitive detection of Staphylococcus aureus by low-speed centrifugation
Authors: Li Na , Zhang Ying , Wei Tiancheng , Yang Tao , Bao Qing , Cheng Qichao , Mao Chuanbin , Shuai Yajun , Yang Mingying
Published: July 2023

A novel UCNP-based aptasensor for rapid and ultrasensitive detection of Staphylococcus aureus by low-speed centrifugation, with the detecting range from 6.36 × 102 to 6.36 × 107 CFU mL−1.
Degradation of QPPO-based anion polymer electrolyte membrane at neutral pH
Authors: Feng Zhiming , Gupta Gaurav , Mamlouk Mohamed
Published: July 2023

The degradation of QPPO-based anion exchange membrane in DI water.
Optimizing the luminescence efficiency of an europium (Eu3+) doped SrY2O4 phosphor for flexible display and lighting applications
Authors: Verma Neeraj , Michalska-Domańska Marta , Ram Tirath , Kaur Jagjeet , Misra Abhishek Kumar , Dubey Vikas , Dubey Neha , Tiwari Kanchan , Rao M. C.
Published: July 2023

This research paper reports the synthesis and luminescence study of an Eu3+ activated SrY2O4 phosphor prepared by a modified solid-state reaction method with varying concentrations of Eu3+ ions (0.1–2.5 mol%).
Investigation of conduction mechanism and UV light response of vertically grown ZnO nanorods on an interdigitated electrode substrate
Authors: Hayat Khizar , Ali Zubair , Tirth Vineet , Algahtani Ali , Al-Mughanam Tawfiq , Alghtani Abdulaziz H. , Alrobei Hussein , Shah Abdullah , Ahmed Ejaz , Shah Said Karim
Published: July 2023

Vertically aligned zinc oxide nanorod (ZnO-NR) growth was achieved through a wet chemical route over a comb-shaped working area of an interdigitated Ag–Pd alloy signal electrode.
Discovery of indolizine lactones as anticancer agents and their optimization through late-stage functionalization
Authors: da Silva Thiago Sabino , da Silva Souza Matheus , Andricopulo Adriano Defini , Coelho Fernando
Published: July 2023

Indolizines fused with a seven-membered ring were identified as promising anticancer scaffolds and had their cytotoxicity increased up to twenty times by late-stage functionalization.
CODEX: Role of velocity substructure in the scaling relations of galaxy clusters
Authors: Damsted S. , Finoguenov A. , Clerc N. , Davalgaitė I. , Kirkpatrick C. C. , Mamon G. A. , Ider Chitham J. , Kiiveri K. , Comparat J. , Collins C.
Published: July 2023

Context. The use of galaxy clusters as cosmological probes relies on a detailed understanding of their properties. They define cluster selection and ranking linked to a cosmologically significant cluster mass function. Previous studies have employed small samples of clusters, concentrating on achieving the first calibrations of cluster properties with mass, while the diversity of cluster properties has been revealed via detailed studies.

Aims. The large spectroscopic follow-up on the CODEX cluster sample with SDSS and NOT enables a detailed study of hundreds of clusters, lifting the limitations of previous samples. We aim to update the spectroscopic cluster identification of CODEX by running the spectroscopic group finder on the follow-up spectroscopy results and connecting the dynamical state of clusters to their scaling relations.

Methods. We implemented a reproducible spectroscopic membership determination and cleaning procedures, based on the redMaPPer membership, running the spectroscopic group finder on the follow-up spectroscopy results and cleaning the membership for spectroscopic outliers. We applied the Anderson-Darling test for velocity substructure and analysed its influence on the scaling relations. We also tested the effect of the X-ray-to-optical centre offset on the scaling relations.

Results. We report on the scaling relations between richness, X-ray luminosity, and velocity dispersion for a complete sample of clusters with at least 15 members. Clusters with velocity substructure exhibit enhanced velocity dispersion for a given richness and are characterized by 2.5 times larger scatter. Clusters that have a strong offset in X-ray-to-optical centres have comparable scaling relations as clusters with substructure. We demonstrate that there is a consistency in the parameters of the scaling relations for the low- and high-richness galaxy clusters. Splitting the clusters by redshift, we note a decrease in scatter with redshift in all scaling relations. We localize the redshift range where a high scatter is observed to z < 0.15, which is in agreement with the literature results on the scatter. We note that the increase in scatter for both high- and low-luminosity clusters is z < 0.15, suggesting that both cooling and the resulting active galactic nucleus feedback are at the root of this scatter.
An imaged 15 MJup companion within a hierarchical quadruple system
Authors: Chomez A. , Squicciarini V. , Lagrange A.-M. , Delorme P. , Viswanath G. , Janson M. , Flasseur O. , Chauvin G. , Langlois M. , Rubini P. , Bergeon S. , Albert D. , Bonnefoy M. , Desidera S. , Engler N. , Gratton R. , Henning T. , Mamajek E. E. , Marleau G.-D. , Meyer M. R. , Reffert S. , Ringqvist S. C. , Samland M.
Published: July 2023

Context. Since 2019, the direct imaging B-star Exoplanet Abundance STudy (BEAST) at SPHERE@VLT has been scanning the surroundings of young B-type stars in order to ascertain the ultimate frontiers of giant planet formation. Recently, the 17−4+3 Myr HIP 81208 was found to host a close-in (∼50 au) brown dwarf and a wider (∼230 au) late M star around the central 2.6 M⊙ primary.

Aims. Alongside the continuation of the survey, we are undertaking a complete reanalysis of archival data aimed at improving detection performances so as to uncover additional low-mass companions.

Methods. We present here a new reduction of the observations of HIP 81208 using the patch covariance algorithm (PACO), a recent and powerful algorithm dedicated to processing high-contrast imaging datasets, as well as more classical algorithms and a dedicated point spread function subtraction approach. The combination of different techniques allowed for a reliable extraction of astrometric and photometric parameters.

Results. A previously undetected source was recovered at a short separation from the C component of the system. Proper motion analysis provided robust evidence for the gravitational bond of the object to HIP 81208 C. Orbiting C at a distance of ∼20 au, this 15 MJup brown dwarf becomes the fourth object of the hierarchical HIP 81208 system.

Conclusions. Among the several BEAST stars which are being found to host substellar companions, HIP 81208 stands out as a particularly striking system. As the first stellar binary system with substellar companions around each component ever found by direct imaging, it yields exquisite opportunities for thorough formation and dynamical follow-up studies.
S2k-Leitlinie zur fachärztlichen Diagnostik und Therapie von Asthma 2023
Authors: Lommatzsch Marek , Criée Carl-Peter , de Jong Carmen C. M. , Gappa Monika , Geßner Christian , Gerstlauer Michael , Hämäläinen Nina , Haidl Peter , Hamelmann Eckard , Horak Fritz , Idzko Marco , Ignatov Atanas , Koczulla Andreas Rembert , Korn Stephanie , Köhler Michael , Lex Christiane , Meister Jochen , Milger-Kneidinger Katrin , Nowak Dennis , Nothacker Monika , Pfaar Oliver , Pohl Wolfgang , Preisser Alexandra M. , Rabe Klaus F. , Riedler Josef , Schmidt Olaf , Schreiber Jens , Schuster Antje , Schuhmann Maren , Spindler Thomas , Taube Christian , Christian Virchow Johann , Vogelberg Christian , Vogelmeier Claus Franz , Wantke Felix , Windisch Wolfram , Worth Heinrich , Zacharasiewicz Angela , Buhl Roland ,   Weitere beteiligte Wissenschaftliche Fachgesellschaften und Organisationen: Deutsche Atemwegsliga e. V.,   Deutsche Gesellschaft für Arbeitsmedizin und Umweltmedizin e. V.,   Deutsche Gesellschaft für Allergologie und klinische Immunologie e. V.,   Deutsche Gesellschaft für Gynäkologie und Geburtshilfe e. V.,   Deutsche Gesellschaft für Rehabilitationswissenschaften e. V.,   Gesellschaft für Pädiatrische Allergologie und Umweltmedizin e. V.,   Gesellschaft für Pädiatrische Pneumologie e. V.,   Bundesverband der Pneumologen, Schlaf- und Beatmungsmediziner,   Österreichische Gesellschaft für Kinder- und Jugendheilkunde,   Österreichische Gesellschaft für Pneumologie,   Deutsche Patientenliga Atemwegserkrankungen e. V.
Published: July 2023

Das Management von Asthma hat sich in den letzten Jahrzehnten fundamental gewandelt. Die vorliegende Leitlinie zur Diagnostik und Therapie von Asthma wurde für pneumologisch tätige Fachärztinnen und Fachärzte entwickelt, welche detaillierte und evidenzbasierte Informationen zu den neuen diagnostischen und therapeutischen Optionen von Asthma benötigen. Die Leitlinie zeigt die neue Bedeutung der Biomarker, insbesondere der Bluteosinophilen und des exhalierten NO (FeNO), in den diagnostischen Algorithmen von Asthma. Als erste Asthma-Leitlinie weltweit benennt die vorliegende Leitlinie die nachhaltige Symptomprävention und die Asthma-Remission als Asthma-Therapieziele, welche durch den Einsatz individuell angepasster, krankheitsmodifizierender Medikamente (wie inhalative Steroide, Allergenimmuntherapie oder Biologika) erreicht werden können. Die zentrale Bedeutung der Behandlung von typischen Asthma-Komorbiditäten wird zudem betont. Schließlich wird auch auf besondere Herausforderungen im Asthma-Management eingegangen, wie bspw. die Therapie von Asthma in der Schwangerschaft, die Behandlung von schwerem Asthma oder die Diagnostik und Therapie von arbeitsbedingten Asthma-Formen.
Welches Behandlungssetting ist für stationäre
forensische Patienten im Alter ≥ 60 Jahre geeignet?Eine
systematische Analyse der Literatur
Authors: Bausch-Becker Nikolaus , Brackmann Nathalie , Sternemann Ulf , Habermeyer Elmar
Published: July 2023

Vor dem Hintergrund des demographischen Wandels stellt sich für
ältere forensische Patienten (d. h. ≥60 Jahre) in
stationärer Behandlung zunehmend die Frage nach einem geeigneten
Therapiesetting. Diesbezüglich wurde die Forschungsliteratur anhand von
vier medizinischen Datenbanken (PsycInfo, Medline, Embase, Web of Science) nach
relevanten Stichwörtern (elderly offender/perpetrator, aged,
mental disorder, forensic treatment, forensic psychiatry) durchsucht. Von 744
vorselektierten Artikeln gelangten lediglich 5 Studien in die Endauswahl. Die
Stichprobe setzt sich mehrheitlich aus Männern mit strafrechtlicher
Vorerfahrung zusammen, die sowohl psychisch als auch körperlich erkrankt
sein können. Es werden Platzierungs- und Kapazitätsprobleme
sowie ein Mangel an altersgerechter Infrastruktur berichtet. Eine empirische
Empfehlung bezüglich eines geeigneten Behandlungssettings kann anhand
der Studienergebnisse nicht abgegeben werden.
Site-Selective Lewis Acid Mediated Transformation of Pseudo Glycals to 1-Deoxy-2-thioaryl/alkyl Glycosides
Authors: Hussain Nazar , Tiwari Bindu , Sharma Manish K. , Pandey Ram P.
Published: July 2023

A site-selective Lewis acid mediated transformation of pseudoglycals with various thiols for the synthesis of C-2 thioaryl glycosides was developed. The substrate scope of the reaction was explored with various thiols having various functional groups on aromatic rings as well as with pseudoglycals obtained from different sugars. The compatibility and survival of various protecting groups on pseudoglycals and substituted thiols show tolerance under the reaction conditions. Finally, the potential synthetic utility of the synthesized compounds was demonstrated and also the late-stage modifications of various drugs and pharmaceuticals were also explored.
Access to Symmetrical and Unsymmetrical Cyclobutanes via Template-Directed [2+2]-Photodimerization Reactions of Cinnamic Acids
Authors: Türkmen Yunus Emre , Yagci Bilge Banu , Munir Badar , Zorlu Yunus
Published: July 2023

In this work, we have developed a general and broadly applicable template-directed photochemical [2+2]-cycloaddition reaction which provides access to a wide range of symmetrical and unsymmetrical cyclobutane products. The use of 1,8-dihydroxynaphthalene as a covalent template paved the way for successful and highly selective photochemical homodimerization and heterodimerization reactions in the solid state between cinnamic acid derivatives. Notably, the method works equally well with aryl- and heteroaryl-containing substrates leading to the formation of β-truxinic acid analogues as single diastereomers and in high yields (up to 99%).
What Goes Up, Must Come Down: A State-of-the-Art Electronic Health Record Downtime and Uptime Procedure in a Metropolitan Health Setting
Authors: Lyon Rachael , Jones Aaron , Burke Rosemary , Baysari Melissa T.
Published: July 2023

Background Electronic health records (EHRs) are used at most hospitals around the world, and downtime events are inevitable and common. Downtime represents a risky time for patients because patient information and critical EHR functionality are unavailable. Many institutions have used EHRs for years, with health professionals less likely to be familiar or comfortable with paper-based processes, resulting in an increased risk of errors during downtimes. There is currently limited guidance available on how to develop and operationalize downtime procedure at a local level. In this paper, we fill this gap by describing our state-of-the-art downtime and uptime procedure and its evaluation.

Method A district-wide downtime and uptime procedure was revised and standardized based on lessons learned from other health care organizations. The procedure outlines downtime and uptime preparations including downtime drills, downtime viewer auditing, and downtime education; downtime response including activating downtime and tracking patient changes; and uptime recovery including medication reconciliation and uptime documentation.

Implementation We implemented our new procedure across the district during an 8-hour planned downtime. A district downtime planning committee was formed, and a virtual command center was established to coordinate the downtime and uptime events. During downtime and uptime, onsite support was provided by the district's health informatics teams and clinicians. Data recovery was completed safely and efficiently with the revised uptime process. Following the event, we gathered staff feedback and reflections on implementing the procedure which highlighted its success but also revealed some areas for further improvement.

Conclusion In this paper, we describe a state-of-the-art EHR downtime and uptime procedure and lessons learned from its implementation. The implementation was successful with staff well prepared and information reconciled efficiently ensuring safe continuity of care. It was only through extensive planning, significant commitment, and engagement of all stakeholders that this outcome was possible.
Urinary Tract Infection Epidemiology in NICUs in the United States
Authors: Kilpatrick Ryan , Boutzoukas Angelique E. , Chan Elizabeth , Girgis Valerie , Kinduelo Vincent , Kwabia Sarah Ama , Yan Jenny , Clark Reese H. , Zimmerman Kanecia O. , Greenberg Rachel G.
Published: July 2023

Objective Our objective was to characterize the incidence, associated clinical factors, timing of infection, microbiology, and incidence of concordant blood culture of urinary tract infections (UTIs) in very low birth weight (VLBW <1,500g) infants.

Study Design Multicenter observational cohort study of VLBW infants with gestational age (GA) ≤32 weeks, still hospitalized on postnatal day 7, and discharged 2010 to 2018 from Pediatrix Medical Group neonatal intensive care units. Demographic and clinical characteristics of infants with and without UTI were compared. Multivariable logistic regression evaluated adjusted odds of UTI diagnosis.

Results Of 86,492 included infants, 5,988 (7%) had a UTI. The most common pathogen was Enterococcus
spp. (20%), followed by Escherichia coli (19%) and Klebsiella
spp. (18%). Candida
spp. (6%) was the most common nonbacterial pathogen. Concordant-positive blood culture was present in 8% of infants with UTI diagnoses. UTI was associated with lower GA, male sex, vaginal delivery, prenatal steroid exposure, and longer duration of hospitalization.

Conclusion UTI is a common cause of infection in VLBW infants, especially among the smallest, most premature, male infants, and those with a longer duration of hospitalization. Neonatal clinicians should consider obtaining urine culture in the setting of late-onset sepsis evaluations in VLBW infants.

Key Points
Reviving natural history, building ecological civilisation: the philosophy and social significance of the Natural History Revival Movement in contemporary China
Authors: Fu Siyu , Nielsen Kristian H.
Published: July 2023

The concept of ecological civilisation has become enshrined in the Chinese constitution as a blueprint for sustainable development based on a changed relationship with nature. Achieving the ecological civilisation, however, is no easy task. True to its socialist one-party system and scientific outlook on development, the Chinese government continues to place emphasis on authoritarian governance and science-based innovation. Alternative approaches to ecological civilisation have received less attention. In this paper, we seek to understand the philosophical and social perspectives offered by the Natural History Revival Movement (NHRM) regarding China’s path to an ecological civilisation. Based on sources collected by means of snowball sampling, we perform a hermeneutic analysis of the NHRM and its meanings. As a philosophy, the NHRM draws on inspiration from a variety of sources, most of which are European. The NHRM, functioning as a social movement, encompasses the growing enthusiasm within Chinese society for naturalist studies and environmental monitoring, rooted in distinct Chinese origins. Examining the NHRM provides a glimpse into different sociotechnical imaginaries in China, aligning with the government’s ecological-civilisation vision yet questioning the methods employed to attain the objective.
Anisotropic molecular coarse-graining by force and torque matching with neural networks
Authors: Wilson Marltan O. , Huang David M.
Published: July 2023

We develop a machine-learning method for coarse-graining condensed-phase molecular systems using anisotropic particles. The method extends currently available high-dimensional neural network potentials by addressing molecular anisotropy. We demonstrate the flexibility of the method by parametrizing single-site coarse-grained models of a rigid small molecule (benzene) and a semi-flexible organic semiconductor (sexithiophene), attaining structural accuracy close to the all-atom models for both molecules at a considerably lower computational expense. The machine-learning method of constructing the coarse-grained potential is shown to be straightforward and sufficiently robust to capture anisotropic interactions and many-body effects. The method is validated through its ability to reproduce the structural properties of the small molecule’s liquid phase and the phase transitions of the semi-flexible molecule over a wide temperature range.
Design of 3D printed stage for in situ magnetic field application in magnetic force microscopy
Authors: Stropkai B. , Vorobiov S. , Richter K. , Ivanov E. , Orendáč M. , Komanicky V.
Published: July 2023

We propose a design of 3D printed magnetic stage that allows application of static magnetic fields during magnetic force microscopy measurements. The stage utilizes permanent magnets providing spatial homogeneous magnetic fields. The design, assembly, and installation are described. Numerical calculations of the field distribution are used to optimize the size of magnets and the spatial homogeneity of the field. The stage offers a compact and scalable design, which can be adapted as an accessory onto several commercially available magnetic force microscopy platforms. The stage’s utility for in situ magnetic field application during magnetic force microscopy measurements is demonstrated on a sample of thin ferromagnetic strips.
Versatile and robust reconstruction of extreme-ultraviolet pulses down to the attosecond regime
Authors: Dolso Gian Luca , Inzani Giacomo , Di Palo Nicola , Moio Bruno , Medeghini Fabio , Borrego-Varillas Rocío , Nisoli Mauro , Lucchini Matteo
Published: July 2023

A reliable and complete temporal characterization of ultrashort pulses is a crucial requisite for the correct interpretation of time-resolved experiments. This task is particularly challenging in the extreme-ultraviolet (XUV) spectral region, where usually different approaches are employed depending on the exact temporal structure of the pulses. Here we propose and validate against both simulated and experimental data a novel approach for the reconstruction of ultrashort XUV pulses produced by high-order harmonic generation in gases for three different conditions: isolated attosecond pulses, attosecond pulse trains, and few-femtosecond pulses obtained by spectral selection of single harmonics. The core of the method, named simplified trace reconstruction in the perturbative regime (STRIPE), is a novel mathematical description providing a simplified picture of the two-color photoionization process. This new approach is capable of accurately retrieving the temporal characteristics of the XUV pulses with notably reduced computational costs compared to other currently used reconstruction techniques. Direct comparison to standard approaches proves it to be superior in terms of flexibility, reliability, and robustness against noise and acquisition artifacts, making STRIPE a promising tool for pulse characterization.
Fixing the catastrophic breakdown of single reference coupled cluster theory for strongly correlated systems: Two paradigms toward the implicit inclusion of high-rank correlation with low-spin channels
Authors: Chakraborty Anish , Maitra Rahul
Published: July 2023

The dual exponential coupled cluster theory proposed by Tribedi et al.[J. Chem. Theory Comput. 16, 10, 6317–6328 (2020)] performs significantly better for a wide range of weakly correlated systems than the coupled cluster theory with singles and doubles excitations due to the implicit inclusion of high-rank excitations. The high-rank excitations are included through the action of a set of vacuum annihilating scattering operators that act non-trivially on certain correlated wavefunctions and are determined via a set of local denominators involving the energy difference between certain excited states. This often leads the theory to be prone to instabilities. In this paper, we show that restricting the correlated wavefunction, on which the scattering operators act, to be spanned by only the singlet-paired determinants can avoid catastrophic breakdown. For the first time, we present two nonequivalent approaches to arrive at the working equations, viz., the projective approach with sufficiency conditions and the amplitude form with many-body expansion. Although the effect of the triple excitation is quite small around molecular equilibrium geometry, this scheme leads to a better qualitative description of the energetics in the regions of strong correlation. With many pilot numerical applications, we have demonstrated the performance of the dual-exponential scheme with both the proposed solution strategies while restricting the excitation subspaces coupled to the corresponding lowest spin channels.
Fluorine spillover for ceria- vs silica-supported palladium nanoparticles: A MD study using machine learning potentials
Authors: Liu Da-Jiang , Evans James W.
Published: July 2023

Supported metallic nanoparticles play a central role in catalysis. However, predictive modeling is particularly challenging due to the structural and dynamic complexity of the nanoparticle and its interface with the support, given that the sizes of interest are often well beyond those accessible via traditional ab initio methods. With recent advances in machine learning, it is now feasible to perform MD simulations with potentials retaining near-density-functional theory (DFT) accuracy, which can elucidate the growth and relaxation of supported metal nanoparticles, as well as reactions on those catalysts, at temperatures and time scales approaching those relevant to experiments. Furthermore, the surfaces of the support materials can also be modeled realistically through simulated annealing to include effects such as defects and amorphous structures. We study the adsorption of fluorine atoms on ceria and silica supported palladium nanoparticles using machine learning potential trained by DFT data using the DeePMD framework. We show defects on ceria and Pd/ceria interfaces are crucial for the initial adsorption of fluorine, while the interplay between Pd and ceria and the reverse oxygen migration from ceria to Pd control spillover of fluorine from Pd to ceria at later stages. In contrast, silica supports do not induce fluorine spillover from Pd particles.
A capacitance sensing method with trans-impedance based readout circuit and adaptive filtering for micro-gyro
Authors: Liu Yinyu , Zeng Youjun , Li Yaochang , Sun Peng , Zhu Jiangang , Liu Xin , Gu Ke
Published: July 2023

Trans-impedance amplifier (TIA) based capacitance–voltage (C–V) readout circuit is an attractive choice for micro-machined gyroscope for its simplicity and superior performance. In this work, the noise and the C–V gain characteristics of the TIA circuit are analyzed in detail. Then, a TIA based readout circuit with a C–V gain of about 286 dB is designed, and a series of experiments are conducted to test the performance of the circuit. Both the analysis and test results show that T-network TIA should be avoided as far as possible for its poor noise performance. All results also show that there is a signal-to-noise ratio (SNR) limit for the TIA based readout circuit, and the SNR can only be further improved by filtering. Hence, an adaptive finite impulse response filter is designed to further improve the SNR of the sensed signal. For a gyroscope with a peak-to-peak variable capacitance of about 200 aF, a SNR of 22.8 dB can be achieved by the designed circuit and a SNR of 47 dB can be obtained by further adaptive filtering. Finally, the solution presented in this paper achieves a capacitive sensing resolution of 0.9 aF.
On interdependence of instabilities and average drop sizes in bag breakup
Authors: Kulkarni Varun , Shirdade Nikhil , Rodrigues Neil , Radhakrishna Vishnu , Sojka Paul E.
Published: July 2023

A drop exposed to cross flow of air experiences sudden accelerations, which deform it rapidly, ultimately proceeding to disintegrate into smaller fragments. In this work, we examine the breakup of a drop as a bag film with a bounding rim, resulting from acceleration-induced Rayleigh–Taylor instabilities and characterized through the Weber number, We, representative of the competition between the disruptive aerodynamic force imparting acceleration and the restorative surface tension force. Our analysis reveals a previously overlooked parabolic dependence (∼We2) of the combination of dimensionless instability wavelengths (λ¯bag2/λ¯rim4λ¯film) developing on different segments of the deforming drop. Furthermore, we extend these findings to deduce the dependence of the average dimensionless drop sizes for the rim, ⟨D¯rim⟩, and bag film, ⟨D¯film⟩, individually, on We and see them decreasing linearly for the rim (∼We−1) and quadratically for the bag film (∼We−2). The reported work is expected to have far-reaching implications as it provides unique insight on destabilization and disintegration mechanisms based on theoretical scaling arguments involving the commonly encountered canonical geometries of a toroidal rim and a curved liquid film.
Noise and spike-time-dependent plasticity drive self-organized criticality in spiking neural network: Toward neuromorphic computing
Authors: Ikeda Narumitsu , Akita Dai , Takahashi Hirokazu
Published: July 2023

Self-organized criticality (SoC) may optimize information transmission, encoding, and storage in the brain. Therefore, the underlying mechanism of the SoC provides significant insight for large-scale neuromorphic computing. We hypothesized that noise and stochastic spiking plays an essential role in SoC development in spiking neural networks (SNNs). We demonstrated that under appropriate noise levels and spike-time-dependent plasticity (STDP) parameters, an SNN evolves a SoC-like state characterized by a power-law distribution of neuronal avalanche size in a self-organized manner. Consistent with the physiological findings, the development of SNN was characterized by a transition from a subcritical state to a supercritical state and then to a critical state. Excitatory STDP with an asymmetric time window dominated the early phase of development; however, it destabilized the network and transitioned to the supercritical state. Synchronized bursts in the supercritical state enable inhibitory STDP with a symmetric time window, induce the development of inhibitory synapses, and stabilize the network toward the critical state. This sequence of transitions was observed when the appropriate noise level and STDP parameters were set to the initial conditions. Our results suggest that noise or stochastic spiking plays an essential role in SoC development and self-optimizes SNN for computation. Such neural mechanisms of noise harnessing would offer insight into the development of energy-efficient neuromorphic computing.
Tailoring role of Al and Ti particles in the microstructure and property of electrodeposited Ni matrix nanocomposite coatings
Authors: Tang Tingting , Sun Kuo-teng , Chen ZhiXiang , Zhang ShiTao , Wang LianBo , Li WenGe , Liu YanBo , Zhao YuanTao
Published: July 2023

Ni–Al–Ti nanocomposite coatings were synthesized by electrodeposition. The tailoring role of Al and Ti particles in the co-deposition behaviors of nanocomposite coatings was comprehensively investigated by analyzing the time-dependent current density and electric field near the co-deposited particles. The results showed that the Al and Ti particles caused different co-deposition behaviors of Ni deposits, consequently bringing in the gradual increase in the surface dendritic structure, the refinement of grain sizes, and the decrease in the [200] fiber texture of the nanocomposite coatings with the decrease in the Al/Ti weight ratio. COMSOL simulations verified the different co-deposition mechanisms of Ni grains near the two kinds of particles, which was vitally determined by the different conditions of current density and electric field near the particles. The micro-hardness results revealed that the decreased Al/Ti weight ratio led to enhanced micro-hardness of the nanocomposite coating; in addition, the maximum hardness of the nanocomposite coating was 604.3 HV0.2 for an Al/Ti weight ratio of 1:4. Thus, the time-dependent current density and electric field near co-deposited Al and Ti particles determined the microstructure and property of the Ni–Al–Ti nanocomposite coatings.
AL4GAP: Active learning workflow for generating DFT-SCAN accurate machine-learning potentials for combinatorial molten salt mixtures
Authors: Guo Jicheng , Woo Vanessa , Andersson David A. , Hoyt Nathaniel , Williamson Mark , Foster Ian , Benmore Chris , Jackson Nicholas E. , Sivaraman Ganesh
Published: July 2023

Machine learning interatomic potentials have emerged as a powerful tool for bypassing the spatiotemporal limitations of ab initio simulations, but major challenges remain in their efficient parameterization. We present AL4GAP, an ensemble active learning software workflow for generating multicomposition Gaussian approximation potentials (GAP) for arbitrary molten salt mixtures. The workflow capabilities include: (1) setting up user-defined combinatorial chemical spaces of charge neutral mixtures of arbitrary molten mixtures spanning 11 cations (Li, Na, K, Rb, Cs, Mg, Ca, Sr, Ba and two heavy species, Nd, and Th) and 4 anions (F, Cl, Br, and I), (2) configurational sampling using low-cost empirical parameterizations, (3) active learning for down-selecting configurational samples for single point density functional theory calculations at the level of Strongly Constrained and Appropriately Normed (SCAN) exchange-correlation functional, and (4) Bayesian optimization for hyperparameter tuning of two-body and many-body GAP models. We apply the AL4GAP workflow to showcase high throughput generation of five independent GAP models for multicomposition binary-mixture melts, each of increasing complexity with respect to charge valency and electronic structure, namely: LiCl–KCl, NaCl–CaCl2, KCl–NdCl3, CaCl2–NdCl3, and KCl–ThCl4. Our results indicate that GAP models can accurately predict structure for diverse molten salt mixture with density functional theory (DFT)-SCAN accuracy, capturing the intermediate range ordering characteristic of the multivalent cationic melts.
Finite-time quantum measurement cooling beyond the Carnot limit
Authors: Fu Tong , Wang Youlin , Chen Jingyi , Du Jianying , Chen Jincan , Uchiyama Chikako , Su Shanhe
Published: July 2023

We proposed the finite-time cycle model of a measurement-based quantum cooler, where the invasive measurement provides the power to drive the cooling cycle. Such a cooler may be regarded as an alternative thought experiment of Maxwell’s demon. The measurement-feedback information is capable of moving heat from the cold to hot bath without any work input and even making the maximum coefficient of performance larger than the Carnot limit. The causes that this seemingly paradoxical result does not violate the laws of thermodynamics can be clearly explained through the derivation of a generalized Clausius inequality including the mutual information.
Current-induced bond rupture in single-molecule junctions: Effects of multiple electronic states and vibrational modes
Authors: Ke Yaling , Dvořák Jan , Čížek Martin , Borrelli Raffaele , Thoss Michael
Published: July 2023

Current-induced bond rupture is a fundamental process in nanoelectronic architectures, such as molecular junctions, and scanning tunneling microscopy measurements of molecules at surfaces. The understanding of the underlying mechanisms is important for the design of molecular junctions that are stable at higher bias voltages and is a prerequisite for further developments in the field of current-induced chemistry. In this work, we analyze the mechanisms of current-induced bond rupture employing a recently developed method, which combines the hierarchical equations of motion approach in twin space with the matrix product state formalism and allows accurate, fully quantum mechanical simulations of the complex bond rupture dynamics. Extending previous work [Ke et al. J. Chem. Phys. 154, 234702 (2021)], we consider specifically the effect of multiple electronic states and multiple vibrational modes. The results obtained for a series of models of increasing complexity show the importance of vibronic coupling between different electronic states of the charged molecule, which can enhance the dissociation rate at low bias voltages profoundly.
Resolution-independent liveness detection via computational ghost imaging
Authors: Guan Qingtian , Deng Huaxia , Liang Wenbo , Ni Mingyang , Gao Xicheng , Ma Mengchao , Zhong Xiang , Gong Xinglong
Published: July 2023

The security of liveness detection in face recognition is a crucial issue, but many attacks can spoof current face feature techniques. To enhance the security of liveness detection, a method is proposed to extract human physiological components from the object and classify the properties. The proposed method, different from traditional camera-based methods that require specific movement of the human face, separates the heart rate (HR) components from the computational ghost imaging (CGI) signal and achieves liveness detection by capturing only one image rather than image sequences. The correct rate reaches 96.0% against picture attacks and mask attacks. The average error is only 3.57% compared to commercial contact HR measuring devices. Meanwhile, this method is found resolution-independent and can work in low-resolution conditions, which is experimentally verified at a resolution of 32 × 32 pixels. This method can enhance the security of liveness detection and provide a fresh framework for physiological measurements.
Bond dissociation energies for Fe2+, Fe2O+, and Fe2O2+ clusters determined through threshold photodissociation in a cryogenic ion trap
Authors: Marlton Samuel J. P. , Liu Chang , Watkins Patrick , Buntine Jack T. , Bieske Evan J.
Published: July 2023

Understanding and controlling the chemical behavior of iron and iron oxide clusters requires accurate thermochemical data, which, because of the complex electronic structure of transition metal clusters, can be difficult to calculate reliably. Here, dissociation energies for Fe2+, Fe2O+, and Fe2O2+ are measured using resonance enhanced photodissociation of clusters contained in a cryogenically cooled ion trap. The photodissociation action spectrum of each species exhibits an abrupt onset for the production of Fe+ photofragments from which bond dissociation energies are deduced for Fe2+ (2.529 ± 0.006 eV), Fe2O+ (3.503 ± 0.006 eV), and Fe2O2+ (4.104 ± 0.006 eV). Using previously measured ionization potentials and electron affinities for Fe and Fe2, bond dissociation energies are determined for Fe2 (0.93 ± 0.01 eV) and Fe2− (1.68 ± 0.01 eV). Measured dissociation energies are used to derive heats of formation ΔfH0(Fe2+) = 1344 ± 2 kJ/mol, ΔfH0(Fe2) = 737 ± 2 kJ/mol, ΔfH0(Fe2−) = 649 ± 2 kJ/mol, ΔfH0(Fe2O+) = 1094 ± 2 kJ/mol, and ΔfH0(Fe2O2+) = 853 ± 21 kJ/mol. The Fe2O2+ ions studied here are determined to have a ring structure based on drift tube ion mobility measurements prior to their confinement in the cryogenic ion trap. The photodissociation measurements significantly improve the accuracy of basic thermochemical data for these small, fundamental iron and iron oxide clusters.