bluuebunny/crossref_metadata_2025 huggingface dataset:
Data driven contagion risk management in low-income countries using machine learning applications with COVID-19 in South Asia
Authors: Shonchoy Abu S. , Mahzab Moogdho M. , Mahmood Towhid I. , Ali Manhal
Published: March 2023

In the absence of real-time surveillance data, it is difficult to derive an early warning system and potential outbreak locations with the existing epidemiological models, especially in resource-constrained countries. We proposed a contagion risk index (CR-Index)—based on publicly available national statistics—founded on communicable disease spreadability vectors. Utilizing the daily COVID-19 data (positive cases and deaths) from 2020 to 2022, we developed country-specific and sub-national CR-Index for South Asia (India, Pakistan, and Bangladesh) and identified potential infection hotspots—aiding policymakers with efficient mitigation planning. Across the study period, the week-by-week and fixed-effects regression estimates demonstrate a strong correlation between the proposed CR-Index and sub-national (district-level) COVID-19 statistics. We validated the CR-Index using machine learning methods by evaluating the out-of-sample predictive performance. Machine learning driven validation showed that the CR-Index can correctly predict districts with high incidents of COVID-19 cases and deaths more than 85% of the time. This proposed CR-Index is a simple, replicable, and easily interpretable tool that can help low-income countries prioritize resource mobilization to contain the disease spread and associated crisis management with global relevance and applicability. This index can also help to contain future pandemics (and epidemics) and manage their far-reaching adverse consequences.
Genetic structuring and invasion status of the perennial Ambrosia psilostachya (Asteraceae) in Europe
Authors: Karrer Gerhard , Hall Rea Maria , Le Corre Valérie , Kropf Matthias
Published: March 2023

The perennial western ragweed (Ambrosia psilostachya DC.) arrived from North America to Europe in the late nineteenth century and behaves invasive in its non-native range. Due to its efficient vegetative propagation via root suckers, A. psilostachya got naturalized in major parts of Europe forming extensive populations in Mediterranean coastal areas. The invasion history, the spreading process, the relationships among the populations as well as population structuring is not yet explored. This paper aims to give first insights into the population genetics of A. psilostachya in its non-native European range based on 60 sampled populations and 15 Simple Sequence Repeats (SSR). By AMOVA analysis we detected 10.4% of genetic variation occurring among (pre-defined) regions. These regions represent important harbors for trading goods from America to Europe that might have served as source for founder populations. Bayesian Clustering revealed that spatial distribution of genetic variation of populations is best explained by six groups, mainly corresponding to regions around important harbors. As northern populations show high degrees of clonality and lowest levels of within-population genetic diversity (mean Ho = 0.40 ± 0.09), they could preserve the initial genetic variation levels by long-lived clonal genets. In Mediterranean populations A. psilostachya expanded to millions of shoots. Some of those were obviously spread by sea current along the coast to new sites, where they initiated populations characterized by a lower genetic diversity. For the future, the invasion history in Europe might get clearer after consideration of North American source populations of western ragweed.
The influence of solar-modulated regional circulations and galactic cosmic rays on global cloud distribution
Authors: Kumar Vinay , Dhaka Surendra K. , Hitchman Matthew H. , Yoden Shigeo
Published: March 2023

The influence of solar forcing and Galactic Cosmic Rays (GCR) ionization on the global distribution of clouds is investigated using 42 years ERA-5 data (1979–2020). In the mid-latitudes over Eurasia, GCR and cloudiness are negatively correlated, which argues against the ionization theory of enhanced cloud droplet nucleation due to increased GCR during minima in the solar cycle. In the tropics, the solar cycle and cloudiness are positively correlated in regional Walker circulations below 2 km altitude. The phase relationship between amplification of regional tropical circulations and the solar cycle is consistent with total solar forcing, rather than modulation of GCR. However, in the intertropical convergence zone, changes in the cloud distribution are consistent with a positive coupling with GCR in the free atmosphere (2–6 km). This study opens some future challenges and research directions, and clarifies how atmospheric circulation at the regional scale can help in understanding solar-induced climate variability.
Toward low-loss mid-infrared Ga2O3–BaO–GeO2 optical fibers
Authors: Guérineau Théo , Aouji Samar , Morency Steeve , Calzavara Florian , Larochelle Patrick , Labranche Philippe , Lapointe Jerome , Danto Sylvain , Cardinal Thierry , Fargin Evelyne , Bernier Martin , Vallée Réal , Messaddeq Younès
Published: March 2023

The development of efficient and compact photonic systems in support of mid-infrared integrated optics is currently facing several challenges. To date, most mid-infrared glass-based devices are employing fluoride or chalcogenide glasses (FCGs). Although the commercialization of FCGs-based optical devices has rapidly grown during the last decade, their development is rather cumbersome due to either poor crystallization and hygroscopicity resilience or poor mechanical-thermal properties of the FCGs. To overcome these issues, the parallel development of heavy-metal oxide optical fiber from the barium-germanium-gallium oxide vitreous system (BGG) has revealed a promising alternative. However, over 30 years of fiber fabrication optimization, the final missing step of drawing BGG fibers with acceptable losses for meters-long active and passive optical devices had not yet been reached. In this article, we first identify the three most important factors that prevent the fabrication of low-loss BGG fibers i.e., surface quality, volumic striae and glass thermal-darkening. Each of the three factors is then addressed in setting up a protocol enabling the fabrication of low-loss optical fibers from gallium-rich BGG glass compositions. Accordingly, to the best of our knowledge, we report the lowest losses ever measured in a BGG glass fiber i.e., down to 200 dB km−1 at 1350 nm.
Functional dissection of two amino acid substitutions unique to the human FOXP2 protein
Authors: Bornschein Ulrich , Zeberg Hugo , Enard Wolfgang , Hevers Wulf , Pääbo Svante
Published: March 2023

The transcription factor forkhead box P2 (FOXP2) is involved in the development of language and speech in humans. Two amino acid substitutions (T303N, N325S) occurred in the human FOXP2 after the divergence from the chimpanzee lineage. It has previously been shown that when they are introduced into the FOXP2 protein of mice they alter striatal synaptic plasticity by increasing long-term depression in medium spiny neurons. Here we introduce each of these amino acid substitutions individually into mice and analyze their effects in the striatum. We find that long-term depression in medium spiny neurons is increased in mice carrying only the T303N substitution to the same extent as in mice carrying both amino acid substitutions. In contrast, the N325S substitution has no discernable effects.
Early extracorporeal membrane oxygenation as bridge for central airway obstruction patients caused by neck and chest tumors to emergency surgery
Authors: Liang LianJing , Su ShiTong , He YaRong , Peng YaLan , Xu ShuYun , Liu Yang , Zhou YaXiong , Yu HaiFang
Published: March 2023

Central airway obstruction caused by neck and chest tumors is a very dangerous oncological emergency with high mortality. Unfortunately, there is few literature to discuss an effective way for this life-threating condition. Providing effective airway managements, adequate ventilation and emergency surgical interventions are very important. However, traditional airway managements and respiratory support has only limited effect. In our center, using extracorporeal membrane oxygenation (ECMO) as a novel approach to manage patient with central airway obstruction caused by neck and chest tumors has been adopted. We aimed to show the feasibility: using early ECMO to manage difficult airway, provide oxygenation and support surgical procedure for patients with critical airway stenosis caused by neck and chest tumors. We designed a single-center, small sample size retrospective study based on real-world. We identified 3 patients with central airway obstruction caused by neck and chest tumors. ECMO was used to ensure adequate ventilation to emergency surgery. Control group cannot be established. Because traditional manner very likely led to death of such patients. Details of clinical characteristics, ECMO, surgery and survival outcomes were recorded. Acute dyspnea and cyanosis were the most frequent symptoms. All patients (3/3) showed descending arterial partial pressure of oxygen (PaO2). Computed tomography (CT) revealed severe central airway obstruction caused by neck and chest tumors in all cases (3/3). All patients (3/3) had definite difficult airway. All cases (3/3) received ECMO support and emergency surgical procedure. Venovenous ECMO was the common mode for all cases. 3 patients weaned off ECMO successfully without any ECMO-related complications. Mean duration of ECMO was 3 h (range: 1.5–4.5 h). Under ECMO support, difficult airway management and emergency surgical procedure were finished successfully for all cases (3/3). The mean ICU stay was 3.3 days (range: 1–7 days), and the mean general ward stay was 3.3 days (range: 2–4 days). Pathology demonstrated the tumor dignity for 3 patients including 2 malignant cases and 1 benign case. All patients (3/3) were discharged from hospital successfully. We showed that early ECMO initiation was a safe and feasible approach to manage difficult airway for patients with severe central airway obstruction caused by neck and chest tumors. Meanwhile, early ECMO initiation could ensure security for airway surgical procedure.
Three-dimensional cranial ultrasound and functional near-infrared spectroscopy for bedside monitoring of intraventricular hemorrhage in preterm neonates
Authors: Kebaya Lilian M. N. , Stubbs Kevin , Lo Marcus , Al-Saoud Sarah , Karat Bradley , St Lawrence Keith , de Ribaupierre Sandrine , Duerden Emma G.
Published: March 2023

Germinal Matrix-Intraventricular Hemorrhage (GMH-IVH) remains a significant cause of adverse neurodevelopment in preterm infants. Current management relies on 2-dimensional cranial ultrasound (2D cUS) ventricular measurements. Reliable biomarkers are needed to aid in the early detection of posthemorrhagic ventricular dilatation (PHVD) and subsequent neurodevelopment. In a prospective cohort study, we incorporated 3-dimensional (3D) cUS and functional near-infrared spectroscopy (fNIRS) to monitor neonates with GMH-IVH. Preterm neonates (≤ 32 weeks' gestation) were enrolled following a GMH-IVH diagnosis. Neonates underwent sequential measurements: 3D cUS images were manually segmented using in-house software, and the ventricle volumes (VV) were extracted. Multichannel fNIRS data were acquired using a high-density system, and spontaneous functional connectivity (sFC) was calculated. Of the 30 neonates enrolled in the study, 19 (63.3%) had grade I–II and 11 (36.7%) grade III–IV GMH-IVH; of these, 7 neonates (23%) underwent surgical interventions to divert cerebrospinal fluid (CSF). In infants with severe GMH-IVH, larger VV were significantly associated with decreased |sFC|. Our findings of increased VV and reduced sFC suggest that regional disruptions of ventricular size may impact the development of the underlying white matter. Hence, 3D cUS and fNIRS are promising bedside tools for monitoring the progression of GMH-IVH in preterm neonates.
Interaction of hemorphins with ACE homologs
Authors: Jobe Amie , Antony Priya , Altabbal Suhib , Al Dhaheri Yusra , Vijayan Ranjit
Published: March 2023

Hemorphins, short bioactive peptides produced by enzymatic cleavage of β-hemoglobin, exhibit antihypertensive properties by inhibiting angiotensin-1 converting enzyme (ACE1). ACE1 is a key player in the renin–angiotensin system (RAS) and regulates blood pressure. ACE1 and its homolog, ACE2, which exhibit opposing activities in the RAS, share considerable similarity in their catalytic domains. The primary objective of this study was to identify and contrast the molecular mechanisms underlying the interaction of hemorphins of camels and that of other mammals with the two ACE homologs. In silico docking and molecular dynamics simulations were performed for ACE1 and ACE2, along with in vitro confirmatory assays for ACE1. The C-domain of ACE1, primarily involved in regulating blood pressure, was used along with the N-terminal peptidase domain of ACE2. The findings revealed conserved hemorphin interactions with equivalent regions of the two ACE homologs and differential residue-level interactions reflecting the substrate preferences of ACE1 and ACE2 considering their opposing functions. Therefore, conserved residue-level associations and implications of poorly conserved regions between the two ACE receptors may potentially guide the discovery of selective domain-specific inhibitors. The findings of this study can provide a basis for the treatment of related disorders in the future.
Standardized pharmacological management of delirium after on-pump cardiac surgery reduces ICU stay and ventilation in a retrospective pre-post study
Authors: Deininger Matthias Manfred , Schnitzler Stefan , Benstoem Carina , Simon Tim-Philipp , Marx Gernot , Panagiotidis Despina , Ziles Dmitrij , Schnoering Heike , Karasimos Evangelos , Breuer Thomas
Published: March 2023

Cardiac surgery patients not only undergo a highly invasive procedure but are at risk for a diversity of postoperative complications. Up to 53% of these patients suffer from postoperative delirium (POD). This severe and common adverse event increases mortality and prolonged mechanical ventilation and extends the intensive care unit stay. The objective of this study was to test the hypothesis that standardized pharmacological management of delirium (SPMD) may reduce the length of stay in the intensive care unit (ICU), duration of postoperative mechanical ventilation, and the incidence of postoperative complications such as pneumonia or bloodstream infections in on-pump cardiac surgery ICU patients. In this retrospective, single-center observational cohort study, 247 patients were examined between May 2018 to June 2020, who underwent on-pump cardiac surgery, suffered from POD, and received pharmacological POD treatment. 125 were treated before and 122 after SPMD implementation in the ICU. The primary endpoint was a composite outcome, including the length of ICU stay, postoperative mechanical ventilation time, and ICU survival rate. The secondary endpoints were complications including postoperative pneumonia and bloodstream infections. Although the ICU survival rate was not significantly different between both groups, the length of ICU stay (control group: 23 ± 27 days; SPMD group: 16 ± 16 days; p = 0.024) and the duration of mechanical ventilation were significantly reduced in the SPMD-cohort (control group: 230 ± 395 h; SPMD group: 128 ± 268 h; p = 0.022). Concordantly, the pneumonic risk was reduced after SPMD introduction (control group: 44.0%; SPMD group: 27.9%; p = 0.012) as well as the incidence for bloodstream infections (control group: 19.2%; SPMD group: 6.6%; p = 0.004). Standardized pharmacological management of postoperative delirium in on-pump cardiac surgery ICU patients reduced the length of ICU stay and duration of mechanical ventilation significantly, leading to a decrease in pneumonic complications and bloodstream infections.
The first polarimetric GNSS-Reflectometer instrument in space improves the SMAP mission’s sensitivity over densely vegetated areas
Authors: Rodriguez-Alvarez Nereida , Munoz-Martin Joan Francesc , Bosch-Lluis Xavier , Oudrhiri Kamal , Entekhabi Dara , Colliander Andreas
Published: March 2023

The Soil Moisture Active Passive (SMAP) mission has dramatically benefited our knowledge of the Earth’s surface processes. The SMAP mission was initially designed to provide complementary L-band measurements from a radiometer and a radar, producing geophysical measurements at a finer spatial resolution than the radiometer alone. Both instruments, sensitive to the geophysical parameters in the swath, provided independent measurements at different spatial resolutions. A few months after SMAP’s launch, the radar transmitter’s high-power amplifier suffered an anomaly, and the instrument could no longer return data. During recovery activities, the SMAP mission switched the radar receiver frequency facilitating the reception of Global Positioning System (GPS) signals scattered off the Earth’s surface, and enabling the radar to become the first spaceborne polarimetric Global Navigation Satellite System – Reflectometry (GNSS-R) instrument. With more than 7 years of continued measurements, SMAP GNSS-R data are the most extensive existing GNSS-R dataset and the only one providing GNSS-R polarimetric measurements. We demonstrate that the SMAP polarimetric GNSS-R reflectivity, derived from Stokes parameters mathematical formulation, can enhance the radiometer data over dense vegetation areas, recovering some of the original SMAP radar capability to contribute to the science products and pioneering the first polarimetric GNSS-R mission.
Modelling ‘Type B’ ejecta formation reveals reactor Unit 1 conditions during the Fukushima Daiichi Nuclear Disaster
Authors: Carno Lior A. S. , Turner Jack J. , Martin Peter G.
Published: March 2023

For the first time, a model was developed to simulate the cooling of the Fukushima Daiichi Nuclear Power Plant reactor Unit 1-derived, ‘Type B’ radiocaesium bearing microparticles, distributed into the environment during the 2011 nuclear meltdown. By establishing an analogy between ‘Type B’ CsMP and volcanic pyroclasts, the presented model simulates the rapid cooling of an effervescent silicate melt fragment upon atmospheric release. The model successfully reproduced the bi-modal distribution of internal void diameters observed in ‘Type B’ CsMP, however, discrepancies resulted primarily due to the neglection of surface tension and internal void coalescence. The model was subsequently utilised to estimate the temperature within reactor Unit 1 in the instant preceding the hydrogen explosion—between 1900 and 1980 K. Such a model demonstrates the accuracy of the volcanic pyroclast—‘Type B’ CsMP analogue, and confirms radial variations in cooling rate as the cause of the vesicular texture of Unit 1 ejecta. The presented findings provide scope to further explore the comparison between volcanic pyroclasts and ‘Type B’ CsMP via experimentation, which will provide a deeper understanding of the specific conditions within reactor Unit 1 during the catastrophic meltdown at the Japanese coastal plant.
Leukotriene A4 hydrolase (LTA4H rs17525495) gene polymorphisms and paradoxical reactions in extrapulmonary tuberculosis
Authors: Kumar Selwyn Selva , Solomon Raja , Gautam Priyanka , Inbaraj Leeberk Raja , Sivadasan Ajith , Michael Joy Sarojini , Karthik Rajiv , Varghese George M. , Christudass Christhunesa S. , Samuel Prasanna , Manesh Abi
Published: March 2023

Paradoxical reactions (PRs) are poorly studied complex immunological phenomena, among patients with tuberculosis (TB). When PRs involves critical structures like the central nervous system (CNS), immunomodulatory therapy is often required. Predictors for PRs in TB to pre-empt appropriate treatment strategies in high-risk groups are lacking. TT genotype of Leukotriene A4 hydrolase (LTA4H) promoter region rs17525495 polymorphisms are associated with exaggerated immune responses in Tuberculous meningitis (TBM), the most severe form of extrapulmonary tuberculosis (EPTB). The association of these polymorphisms with PRs is not known. We evaluated this plausibility among 113 patients with EPTB, at high risk of PRs. Majority [81 (71.7%)] had disseminated tuberculosis with prominent CNS [54 (47.8%)] and lymph node involvement [47 (41.6%)]. Human immunodeficiency Virus (HIV) co-infection was seen among 23 (20.3%) patients. PRs were noted in 38.9% patients, at a median duration of 3 months (IQR 2–4). LTA4H rs17525495 single nucleotide polymorphism (SNP) analysis showed 52 (46%) patients had CC, 43 (38.1%) had CT and 18 (15.9%) had TT genotypes. There was no statistically significant difference in occurrence [CC 38.5% vs CT 39.5% vs TT 38.7%] and time of onset [median (IQR)] of PRs across the genotypes [CC 3 (1–4.7), CT 3 (2–5), TT 2 (2–3)]. PRs was shown to be significantly linked with HIV co-infection (RR 0.6, 95% CI 0.29–1.28), culture positivity (RR 0.5, 95% CI 0.28–1.14), TB Lymphadenitis (RR 0.7, 95% CI 0.44–1.19) and CNS involvement RR 2.1, 95% CI 1.27–3.49) in the univariate analysis (p < 0.2). On multivariate analysis, CNS involvement alone was associated with PRs (aRR 3.8 (1.38–10.92); p < 0.01). PRs were associated with CNS involvement but not with LTA4H rs17525495 polymorphisms.
Changes in pacing variation with increasing race duration in ultra-triathlon races
Authors: Stjepanovic Mirko , Knechtle Beat , Weiss Katja , Nikolaidis Pantelis Theodoros , Cuk Ivan , Thuany Mabliny , Sousa Caio Victor
Published: March 2023

Despite the increasing scientific interest in the relationship between pacing and performance in endurance sports, little information is available about pacing and pacing variation in ultra-endurance events such as ultra-triathlons. Therefore, we aimed to investigate the trends of pacing, pacing variation, the influence of age, sex, and performance level in ultra-triathlons of different distances. We analysed 969 finishers (849 men, 120 women) in 46 ultra-triathlons longer than the original Ironman® distance (e.g., Double-, Triple-, Quintuple- and Deca Iron ultra-triathlons) held from 2004 to 2015. Pacing speed was calculated for every cycling and running lap. Pacing variation was calculated as the coefficient of variation (%) between the average speed of each lap. Performance level (i.e., fast, moderate, slow) was defined according to the 33.3 and 66.6 percentile of the overall race time. A multivariate analysis (two-way ANOVA) was applied for the overall race time as the dependent variable with ‘sex’ and ‘age group’ as independent factors. Another multivariate model with ‘age’ and ‘sex’ as covariates (two-way ANCOVA) was applied with pacing variation (cycling and running) as the dependent variable with ‘race’ and ‘performance level’ as independent factors. Different pacing patterns were observed by event and performance level. The general pacing strategy applied was a positive pacing. In Double and Triple Iron ultra-triathlon, faster athletes paced more evenly with less variation than moderate or slower athletes. The variation in pacing speed increased with the length of the race. There was no significant difference in pacing variation between faster, moderate, and slower athletes in Quintuple and Deca Iron ultra-triathlon. Women had a slower overall performance than men. The best overall times were achieved at the age of 30–39 years. Successful ultra-triathlon athletes adapted a positive pacing strategy in all race distances. The variation in pacing speed increased with the length of the race. In shorter ultra-triathlon distances (i.e., Double and Triple Iron ultra-triathlon), faster athletes paced more evenly with less variation than moderate or slower athletes. In longer ultra-triathlon distances (i.e., Quintuple and Deca Iron ultra-triathlon), there was no significant difference in pacing variation between faster, moderate, and slower athletes.
Exciton-assisted low-energy magnetic excitations in a photoexcited Mott insulator on a square lattice
Authors: Tsutsui Kenji , Shinjo Kazuya , Sota Shigetoshi , Tohyama Takami
Published: March 2023

The photoexcitation of a Mott insulator on a square lattice weakens the intensity of both single- and two-magnon excitations as observed in time-resolved resonant-inelastic X-ray scattering and time-resolved Raman scattering, respectively. However, the spectral changes in the low-energy regions below the magnons have not yet been clearly understood. To uncover the nature of the photoinduced low-energy magnetic excitations of the Mott insulator, we numerically investigate the transient magnetic dynamics in a photoexcited half-filled Hubbard model on a square lattice. After turning off a pump pulse tuned for an absorption edge, new magnetic signals clearly emerge well below the magnon energy in both single- and two-magnon excitations. We find that low-energy excitations are predominantly created via excitonic states at the absorption edge. These exciton-assisted magnetic excitations may provide a possible explanation for the low-energy spectral weight in a recent time-resolved two-magnon Raman scattering experiment on insulating YBa2Cu3O6.1.
Prolonged photostability in hexagonal boron nitride quantum emitters
Authors: Li Sylvia Xin , Ichihara Takeo , Park Hyoju , He Guangwei , Kozawa Daichi , Wen Yi , Koman Volodymyr B. , Zeng Yuwen , Kuehne Matthias , Yuan Zhe , Faucher Samuel , Warner Jamie H. , Strano Michael S.
Published: March 2023

Single-photon emitters are crucial building blocks for optical quantum technologies. Hexagonal boron nitride (hBN) is a promising two-dimensional material that hosts bright, room-temperature single-photon emitters. However, photo instability is a persistent challenge preventing practical applications of these properties. Here, we reveal the ubiquitous photobleaching of hBN vacancy emitters. Independent of the source or the number of hBN layers, we find that the photobleaching of a common emission at 1.98 ± 0.05 eV can be described by two consistent time constants, namely a first bleaching lifetime of 5 to 10 s, and a second bleaching lifetime in the range of 150 to 220 s. Only the former is environmentally sensitive and can be significantly mitigated by shielding O2, whereas the latter could be the result of carbon-assisted defect migration. Annular dark-field scanning transmission electron microscopy of photobleached hBN allows for visualizing vacancy defects and carbon substitution at single atom resolution, supporting the migration mechanism along with X-ray photoelectron spectroscopy. Thermal annealing at 850 °C of liquid exfoliated hBN eliminates both bleaching processes, leading to persistent photostability. These results represent a significant advance to potentially engineer hBN vacancy emitters with the photostability requisite for quantum applications.
Uncertainty-driven dynamics for active learning of interatomic potentials
Authors: Kulichenko Maksim , Barros Kipton , Lubbers Nicholas , Li Ying Wai , Messerly Richard , Tretiak Sergei , Smith Justin S. , Nebgen Benjamin
Published: March 2023

Machine learning (ML) models, if trained to data sets of high-fidelity quantum simulations, produce accurate and efficient interatomic potentials. Active learning (AL) is a powerful tool to iteratively generate diverse data sets. In this approach, the ML model provides an uncertainty estimate along with its prediction for each new atomic configuration. If the uncertainty estimate passes a certain threshold, then the configuration is included in the data set. Here we develop a strategy to more rapidly discover configurations that meaningfully augment the training data set. The approach, uncertainty-driven dynamics for active learning (UDD-AL), modifies the potential energy surface used in molecular dynamics simulations to favor regions of configuration space for which there is large model uncertainty. The performance of UDD-AL is demonstrated for two AL tasks: sampling the conformational space of glycine and sampling the promotion of proton transfer in acetylacetone. The method is shown to efficiently explore the chemically relevant configuration space, which may be inaccessible using regular dynamical sampling at target temperature conditions.
Policy challenges and responses to environmental non-migration
Authors: Naser Mostafa Mahmud , Mallick Bishawjit , Priodarshini Rup , Huq Saleemul , Bailey Ajay
Published: March 2023

The scientific literature, media, international summits, and policy forums highlighted enough the people who either move or are willing to move because of environmental reasons. Still, the voluntary environmental non-migrants (ENM), who are assumed to have strong resilience and coping capacity, are inordinately overlooked. The importance of addressing these ENMs has increasingly been emphasised. First, the paper explains the characteristics of ENM, outlining the key distinction between voluntary and forced non-migrants. Second, it emphasises the need to protect populations affected by environmental change and disaster, specifically highlighting oft-neglected ENM policy gaps. Thus, it examines to what extent ENM is addressed in existing global legal and policy responses. Having identified the gaps, it further considers the importance of adaptation strategies and well-planned relocation policies to support non-migration. Finally, it summarises the existing ENM policies’ scope and reflects on the key policy gaps identified to suggest the way forward. This paper urges for a pragmatic and strategic policy approach that ensures bottom-up community-oriented approaches for supporting ENM by: (i) coordinating adaptation activities, (ii) ensuring planned relocation and migration with dignity, (iii) enabling informed decision-making, (iv) mobilising national and international support, and (v) developing appropriate institutional structures for adaptation.
Subcellular localization of DNA nanodevices and their applications
Authors: Liu Xia , Cao Shuting , Gao Yue , Luo Shihua , Zhu Ying , Wang Lihua
Published: March 2023

Schematic illustration of the subcellular localization of DNA nanodevices and their applications.
Exploration and investigation of various solid forms of an anti-glaucoma drug – dichlorphenamide
Authors: Kar Ananya , Giri Lopamudra , Kenguva Gowtham , Rout Smruti Rekha , Dandela Rambabu
Published: March 2023

Synthesis, characterization and properties investigation of various solid forms of an anti-glaucoma drug – dichlorphenamide.
Investigating bone resorption in Atlantic herring fish intermuscular bones with solid-state NMR
Authors: Wang Hsin , Falcoz Steve , Morales Jorge , Berteau Jean-Philippe
Published: March 2023

Peptide NMR signals were detected in moisture-preserved herring intermuscular bones. Their spin-patterns resemble the composition of collagen. With the additional 31P detection of inorganic phosphate, we may have observed bone resorption by SSNMR for the first time.
InN/XS2 (X = Zr, Hf) vdW heterojunctions: promising Z-scheme systems with high hydrogen evolution activity for photocatalytic water splitting
Authors: Dai Zhuo-Ni , Xu Ying , Zou Dai Feng , Yin Wen Jin , Wang Jun Nian
Published: March 2023

Z-scheme van der Waals heterojunctions are very attractive photocatalysts attributed to their excellent reduction and oxidation abilities.
Insights into water freezing from classical nucleation theory
Authors: Huang Xichen , Sun Yanyun , Tan Xiaoxi , Zhang Chaobo , Huang Yu , Liao WenQiang , Liu Fusheng
Published: March 2023

Water freezing is a crucial physical phenomenon.
Photothermal CO-PROX reaction over ternary CuCoMnOx spinel oxide catalysts: the effect of the copper dopant and thermal treatment
Authors: Chen Zi’ang , Zhou Ang , Lin Siyu , Kang Qiaoling , Jin Dingfeng , Fan Meiqiang , Guo Xiaolin , Ma Tingli
Published: March 2023

Solar-driven photothermal CO-PROX on ultrafine CuCoMnOx-T is achieved on account of the high photo-to-thermal conversion and Cu–Co–Mn interactions.
Porous polyoxotungstate/MXene hybrid films allowing for visualization of the energy storage status in high-performance electrochromic supercapacitors
Authors: Qu Xiaoshu , Liu Zefeng , Zhou Lili , Chu Dongxue , Wang Jilong , Yang Yanyan
Published: March 2023

Electrochromic supercapacitors (ECSCs) have recently received growing attention for potential smart energy storage components in intelligent electronics.
Estimation of hourly black carbon aerosol concentrations from glass fiber filter tapes using image reflectance-based method
Authors: Anand Abhishek , Kompalli Suryaprakash , Ajiboye Eniola , Presto Albert A.
Published: March 2023

Our method measures atmospheric BC concentrations by analyzing photos of particle deposits on glass-fiber filters. Post-analysis of beta attenuation monitor (BAM) tapes collected worldwide can be a valuable source for hourly BC data, particularly for Global South countries.
Transepithelial transport and cytoprotection of novel antioxidant peptides isolated from simulated gastrointestinal digestion of Xuanwei ham
Authors: Hu Yao-yao , Xiao Shan , Wang Bo , Xie Rui-hong , Cai Yan-xue , Wang Ji-hui
Published: March 2023

The antioxidant peptides isolated from Xuanwei ham could be transported by the small intestinal epithelial and have protective effects on H2O2-induced damaged HepG2 cells.
Aluminium substitution in Sb2S3nanorods enhances the stability of the microstructure and high-rate capability in the alloying regime
Authors: Budumuru Akshay Kumar , Yelamnchi Lokeswararao , Sudakar Chandran
Published: March 2023

By constraining the charging–discharging to the alloying regime, Sb1.9Al0.1S3nanorods deliver superior electrochemical performance for 1000 cycles at 5C rate, unlike poor cyclability observed when cycled in both conversion and alloying regimes.
Effect of steric hindrance on the interfacial connection of MOF-on-MOF architectures
Authors: Ha Junsu , Jeon Mingyu , Park Jihyun , Kim Jihan , Moon Hoi Ri
Published: March 2023

This work investigates how the interfacial strain effects occur in an interface of a MOF-on-MOF. The series of synthetic experiments and computational results revealed the importance of the proximity in each chemical connection point in a MOF-on-MOF system.
Mussel-inspired polydopamine-modified silk nanofibers as an eco-friendly and highly efficient adsorbent for cationic dyes
Authors: He Heng , Huang Minggang , Gao Zhiwei , Zhou Yifan , Zhao Yuxiang , Chen Yan , Gu Yingchun , Chen Sheng , Yan Bin
Published: March 2023

Obtaining silk nanofibers by simple swelling and mechanical splitting of fibers.
N-Cyanomethylmethanimine tethered anthracene dimer: concise synthesis, conformational properties and photoinduced configurational isomerization
Authors: Younes Eyad A. , Aljaar Nayyef , Abdollahi Maryam F. , Shtaiwi Majed , Issa Maram J. , Zhao Yuming
Published: March 2023

A new type of anthracene dimer was synthesized through an efficient approach involving the Strecker reaction and self-condensation of α-aminonitrile. This anthracene dimer shows interesting conformational properties and photoinduced configurational isomerization.
Magic guanidinium cations in perovskite solar cells: from bulk to interface
Authors: Wu Pengfei , Li Dewang , Wang Shirong , Zhang Fei
Published: March 2023

This review introduces the elementary properties of the GA-based perovskite and summarizes the development history of utilizing guanidinium materials in PSCs, along with proposing a perspective of future opportunities and challenges.
Stability of mesoporous silica using ricinoleic methyl ester as a template with the addition of HCl and application of Cd2+ adsorption optimized by Box–Behnken design
Authors: Andriayani  , Marpongahtun  , Muis Yugia , Pakpahan Jessica , Daulay Amru
Published: March 2023

Illustration of the adsorption of Cd2+ by mesoporous silica.
2D material-based sensing devices: an update
Authors: Hassan Jahan Zeb , Raza Ali , Din Babar Zaheer Ud , Qumar Usman , Kaner Ngeywo Tolbert , Cassinese Antonio
Published: March 2023

2D structures have numerous attributes that make them effective for the fabrication of sensing devices. The aim of this review is to provide an update on the recent developments in the field of sensor devices made from atomically thin 2D materials.
A functionalized polyamide acid additive for perovskite solar cells with high efficiency and stability
Authors: Luo Huanting , Tu Fanlin , Chen Xiaotong , Xing Longjiang , Cao Leliang , Ren Guoxing , Ji Shaomin , Zhong Yuanhong , Xiao Liangang , Chen Wen-Cheng , Yang Qing-Dan , Yang Chen , Huo Yanping
Published: March 2023

PAA as an additive enhances perovskite film crystallinity, enlarges grain boundaries, passivates defects, and improves efficiencies and stability of PSCs.
An implantable composite scaffold for amplified chemodynamic therapy and tissue regeneration
Authors: Chen Jiafei , Wan Shiqi , Fu Yike , Zhou Yi , Li Xiang , Wang Huiming
Published: March 2023

An implantable hierarchical platform, based on BSO loaded tannic acid/Fe3+ nanoparticles and VEGF loaded bioactive glass fibers, was constructed for simultaneous suppression of tumor growth and promotion of tissue repair.
Photostability of amine-free CsPbBr3 perovskite nanocrystals under continuous UV illumination
Authors: Bonato Luiz Gustavo , Dal Poggetto Guilherme , Moral Raphael Fernando , de Carvalho Vale Brener Rodrigo , Germino José Carlos , Almeida Diogo Burigo , Santiago Patrícia , Fernandez Pablo Sebastian , Tormena Claudio Francisco , Padilha Lázaro A. , Nogueira Ana Flávia
Published: March 2023

In this work, we verified that light induces a dynamic equilibrium between ligands and the inorganic surface in amine-free perovskite nanocrystals, and we demonstrated that oleylphosphate ligands can improve the photostability of cesium lead bromide perovskite nanocrystals.
Boron nitride-mediated semiconductor nanonetwork for an ultralow-power fibrous synaptic transistor and C-reactive protein sensing
Authors: Li Mufang , Shu Qing , Qing Xing , Wu Jianmei , Xiao Qing , Jia Kangyu , Wang Xungai , Wang Dong
Published: March 2023

A fibrous OECT constructed by a functional boron nitride-mediated polypyrrole neurofiber and ion-gel dielectric was proposed. Representative synaptic plasticities were mimicked. The synaptic FOECT showed a low power consumption and a good linear monitoring region toward CRP.
Development of a rapid detection protocol for microplastics using reflectance-FTIR spectroscopic imaging and multivariate classification
Authors: Willans Meg , Szczecinski Elkia , Roocke Claire , Williams Sophie , Timalsina Sunita , Vongsvivut Jitraporn , McIlwain Jennifer , Naderi Gita , Linge Kathryn L. , Hackett Mark J.
Published: March 2023

Reflectance-FTIR spectroscopy provides opportunities for faster, more automated, and cheaper detection of microplastics in the environment.
Dual stimulus-triggered bioorthogonal nanosystem for spatiotemporally controlled prodrug activation and near-infrared fluorescence imaging
Authors: Zhao Zhongyi , Zong Qingyu , Li Jun , Jiang Maolin , Wang Kewei , Yuan Youyong
Published: March 2023

Herein, we developed a dual stimulus-triggered bioorthogonal nanosystem that combines low pH and cathepsin B-triggered delivery carriers with a bioorthogonal reaction-activated prodrug and fluorescent probe to enhance tumor therapy and imaging.
Electrochemical generation and utilization of alkoxy radicals
Authors: El Gehani Albara A. M. A. , Maashi Hussain A. , Harnedy James , Morrill Louis C.
Published: March 2023

This highlight summarises electrochemical approaches for the generation and utilization of alkoxy radicals, predominantly focusing on recent advances (2012–present).
Light-driven flagella-like motion of coordination compound single crystals
Authors: Ekka Akansha , Kurakula Uma , Choudhury Aditya , Mishra Anshumika , Faye Anshul , Halcovitch Nathan R. , Medishetty Raghavender
Published: March 2023

Single crystals of coordination complexes that show mechanical motion due to [2+2] cycloadditions have potential applications in photoactuators, sensors and probes.
Reduction of SF5CF3viairidium catalysis: radical trifluoromethylation of aromatics
Authors: Herbstritt Domenique , Braun Thomas
Published: March 2023

The successful use of the greenhouse gas SF5CF3as CF3source for trifluoromethylation reaction with a photocatalysts has been shown. Addition of alcohol to the reaction led to a concomitant deoxyfluorination.
Rh(iii)-catalyzed redox-neutral C–H alkenylation of benzamides with gem-difluorohomoallylic silyl ethers via β-H elimination
Authors: Cui Xueli , Qu Jing , Yi Jianfeng , Sun Weiqiang , Hu Jinhui , Guo Suqin , Jin Jing-Wei , Chen Wen-Hua , Wong Wing-Leung , Wu Jia-Qiang
Published: March 2023

A practical Rh(iii)-catalyzed, redox-neutral C–H alkenylation of benzamides with gem-difluorohomoallylic silyl ethers enables the synthesis of 2-(3,3-difluoro-4-(silyloxy)but-1-en-1-yl)benzamides with a broad substrate scope and high regioselectivity.
Bismuth-based semiconductors applied in photocatalytic reduction processes: fundamentals, advances and future perspectives
Authors: Shi Meng , Yang Huiying , Zhao Zehui , Ren Guangmin , Meng Xiangchao
Published: March 2023

Bismuth-based semiconductors applied in photocatalytic reduction are summarized and discussed. Future research directions are proposed.
A rigid-axle-based molecular rotaxane channel facilitates K+/Cl−co-transport across a lipid membrane
Authors: Pang Shihao , Sun Xiaonan , Yan Zexin , Wang Chuantao , Ye Kai , Ma Shinan , Zhu Linyong , Bao Chunyan
Published: March 2023

A rigid-axle-based molecular rotaxane was designed to mediate efficient K+/Cl−channel co-transport by simultaneously introducing heteroditopic receptors, which presents a new model for designing synthetic channels for salt co-transport.
Interfacial contact barrier and charge carrier transport of MoS2/metal(001) heterostructures
Authors: Zhang Zi-Wen , Liu Zhao-Sheng , Zhang Jun-Jie , Sun Bing-Ning , Zou Dai-Feng , Nie Guo-Zheng , Chen Mingyan , Zhao Yu-Qing , Jiang Shaolong
Published: March 2023

The height and width of Schottky barrier greatly reduce the electron injection efficiency. In this paper, high electron tunneling probability can be achieved by changing the interlayer distance of heterostructure.
Toward better understanding of the high-pressure structural transformation in beryllium by the statistical moment method
Authors: Cuong Tran Dinh , Phan Anh D.
Published: March 2023

Beryllium is a vital alkaline-earth metal for plasma physics, space science, and nuclear technology, but its accurate phase diagram is clouded by many controversial results. Herein, we offer a simple quantum-statistical solution to this problem.
Accurate prediction of 11B NMR chemical shift of BODIPYs via machine learning
Authors: Ksenofontov Alexander A. , Isaev Yaroslav I. , Lukanov Michail M. , Makarov Dmitry M. , Eventova Varvara A. , Khodov Ilya A. , Berezin Mechail B.
Published: March 2023

We present the results of developing a new model based on machine learning methods for predicting the 11B NMR chemical shift of boron-containing dyes.
Advancement of modification engineering in lean methane combustion catalysts based on defect chemistry
Authors: Qiu Ruishan , Wang Wei , Wang Zhe , Wang Haiwang
Published: March 2023

This review takes defect chemistry as the starting point and the improvement of material properties as the foothold, and puts forward insights on the application, limitation and prospect of defect engineering in the modification of methane combustion catalysts.
Electronic effects promoted the catalytic activities of binuclear Co(ii) complexes for visible-light-driven CO2 reduction in a water-containing system
Authors: Su Chao , Chen Zilu , Feng Qin , Wei Fangsha , Mo Anna , Huang Hai-Hua , Hu Huancheng , Zou Huahong , Liang Fupei , Liu Dongcheng
Published: March 2023

A new binuclear cobalt complex with electron-donating group (–OCH3) accelerates the visible-light-driven conversion of CO2 to CO in a water-containing system.
Correction: The role of an elastic interphase in suppressing gas evolution and promoting uniform electroplating in sodium metal anodes
Authors: Gong Chen , Pu Shengda D. , Zhang Shengming , Yuan Yi , Ning Ziyang , Yang Sixie , Gao Xiangwen , Chau Chloe , Li Zixuan , Liu Junliang , Pi Liquan , Liu Boyang , Capone Isaac , Hu Bingkun , Melvin Dominic L. R. , Pasta Mauro , Bruce Peter G. , Robertson Alex W.
Published: March 2023

Correction for ‘The role of an elastic interphase in suppressing gas evolution and promoting uniform electroplating in sodium metal anodes’ by Chen Gong et al., Energy Environ. Sci., 2023, 16, 535–545, https://doi.org/10.1039/D2EE02606F.
Efficient degradation of organic contaminants via a novel iron-based poly(ionic liquid)/polydopamine composite as the heterogeneous Fenton catalyst
Authors: Li Ruiqing , Guo Yuyu , Ma Guifeng , Sun Daniel T. , Lin Ju , Xue Tianwei , Qiu Rongxing , Yan Sen , Yang Shuliang , Wang Yanliang , Hong Yanzhen , Su Yuzhong , Wang Hongtao , Peng Li , Li Jun
Published: March 2023

Iron-based poly(ionic liquid)/polydopamine composite shows excellent degradation performance for organic pollutants, providing a promising route for the design of efficient and stable heterogeneous Fenton catalysts.
Dual emission of ESIPT-capable 2-(2-hydroxyphenyl)-4-(1H-pyrazol-1-yl)pyrimidines: interplay of fluorescence and phosphorescence
Authors: Shekhovtsov Nikita A. , Nikolaenkova Elena B. , Ryadun Alexey A. , Vorobyeva Sofia N. , Krivopalov Viktor P. , Bushuev Mark B.
Published: March 2023

ESIPT-capable 2-(2-hydroxyphenyl)-4-(1H-pyrazol-1-yl)pyrimidines exhibit dual emission associated with interplay of phosphorescence and fluorescence.
Photochemically driven one-step triple dynamic network formation in printable tough hydrogel for self-healing tubular sensors
Authors: Sun Liwei , Lu Zhe , Zhang Ping , Wei Hongqiu , Yu You
Published: March 2023

Self-healing hydrogels have attracted widespread attention due to their excellent biocompatibility, mechanical properties, and reparability.
Ru(ii)-catalyzed C–H alkynylation of ferrocenes with bromoalkynes directed by carboxamide groups
Authors: Zhao Ru-Yuan , Zhang Jing , Niu Rui-Han , Li Jin-Heng , Sun Bo
Published: March 2023

Ru(ii)-catalyzed C–H alkynylation of ferrocene carboxamides with easily accessible bromoalkyne compounds is depicted.
Preparation of benzoyl fluorides and benzoic acids from phenols via a dearomatization–rearomatization strategy
Authors: Yang Meixian , Huang Xinyue , Miao Wenjun , Yi Lan , Cai Jiajing , Zhao Zhenghuan , He Jia , Qiu Dachuan
Published: March 2023

We describe here a method to generate both benzoyl fluorides and benzoic acids using 2,5-cyclohexadienones prepared from phenols.
A novel self-wrinkled polyurethane-acrylate wood coating with self-matting, anti-fingerprint performance and skin-tactile feeling via excimer lamp/UV curing
Authors: Sun Yingchun , Xu Jianfeng , Long Ling , Gong Jingya , Chen Minggui , Liu Ru
Published: March 2023

Wrinkled surfaces exist widely in nature and organic living world, such as plants, insects, and skin.
Correction: Convergent evolution of animal and microbial rhodopsins
Authors: Kojima Keiichi , Sudo Yuki
Published: March 2023

Correction for ‘Convergent evolution of animal and microbial rhodopsins’ by Keiichi Kojima et al., RSC Adv., 2023, 13, 5367–5381, https://doi.org/10.1039/D2RA07073A.
Advanced hematite nanomaterials for newly emerging applications
Authors: Wan Hao , Hu Linfeng , Liu Xiaohe , Zhang Ying , Chen Gen , Zhang Ning , Ma Renzhi
Published: March 2023

Recent advances in hematite nanomaterials for newly emerging applications were reviewed with a special focus on the relationship between the practical performance and electronic structure modulation.
Direct synthesis of organic salt-derived porous carbons for enhanced CO2 and methane storage
Authors: Alali Ibtisam , Mokaya Robert
Published: March 2023

Carbonisation of potassium phthalimide (PPI) generates microporous carbons with exceptional gas uptake at 25 °C; 5.2 mmol per g CO2 @ 1 bar, and methane storage of 338 cm3 (STP) cm−3 at 100 bar with 100–5 bar working capacity of 249 cm3 (STP) cm−3.
Main-group indium single-atom catalysts for electrocatalytic NO reduction to NH3
Authors: Chen Kai , Zhang Nana , Wang Fuzhou , Kang Jilong , Chu Ke
Published: March 2023

In single atoms confined in amorphous MoO3(In1/a-MoO3) are reported to be an efficient catalyst for NO electroreduction to NH3, attributed to the ability of single-site In to inhibit hydrogen evolution and optimize NO-to-NH3hydrogenation energetics.