bluuebunny/crossref_metadata_2025 huggingface dataset:
Identifying glycan consumers in human gut microbiota samples using metabolic labeling coupled with fluorescence-activated cell sorting
Authors: Dridi Lharbi , Altamura Fernando , Gonzalez Emmanuel , Lui Olivia , Kubinski Ryszard , Pidgeon Reilly , Montagut Adrian , Chong Jasmine , Xia Jianguo , Maurice Corinne F. , Castagner Bastien
Published: February 2023

The composition and metabolism of the human gut microbiota are strongly influenced by dietary complex glycans, which cause downstream effects on the physiology and health of hosts. Despite recent advances in our understanding of glycan metabolism by human gut bacteria, we still need methods to link glycans to their consuming bacteria. Here, we use a functional assay to identify and isolate gut bacteria from healthy human volunteers that take up different glycans. The method combines metabolic labeling using fluorescent oligosaccharides with fluorescence-activated cell sorting (FACS), followed by amplicon sequencing or culturomics. Our results demonstrate metabolic labeling in various taxa, such as Prevotella copri, Collinsella aerofaciens and Blautia wexlerae. In vitro validation confirms the ability of most, but not all, labeled species to consume the glycan of interest for growth. In parallel, we show that glycan consumers spanning three major phyla can be isolated from cultures of sorted labeled cells. By linking bacteria to the glycans they consume, this approach increases our basic understanding of glycan metabolism by gut bacteria. Going forward, it could be used to provide insight into the mechanism of prebiotic approaches, where glycans are used to manipulate the gut microbiota composition.
Tripodal Pd metallenes mediated by Nb2C MXenes for boosting alkynes semihydrogenation
Authors: Wei Zhongzhe , Zhao Zijiang , Qiu Chenglong , Huang Songtao , Yao Zihao , Wang Mingxuan , Chen Yi , Lin Yue , Zhong Xing , Li Xiaonian , Wang Jianguo
Published: February 2023

2D metallene nanomaterials have spurred considerable attention in heterogeneous catalysis by virtue of sufficient unsaturated metal atoms, high specific surface area and surface strain. Nevertheless, the strong metallic bonding in nanoparticles aggravates the difficulty in the controllable regulation of the geometry of metallenes. Here we propose an efficient galvanic replacement strategy to construct Pd metallenes loaded on Nb2C MXenes at room temperature, which is triggered by strong metal-support interaction based on MD simulations. The Pd metallenes feature a chair structure of six-membered ring with the coordination number of Pd as low as 3. Coverage-dependent kinetic analysis based on first-principles calculations reveals that the tripodal Pd metallenes promote the diffusion of alkene and inhibit its overhydrogenation. As a consequence, Pd/Nb2C delivers an outstanding turnover frequency of 10372 h−1 and a high selectivity of 96% at 25 oC in the semihydrogenation of alkynes without compromising the stability. This strategy is general and scalable considering the plentiful members of the MXene family, which can set a foundation for the design of novel supported-metallene catalysts for demanding transformations.
Segmental motor recovery after cervical spinal cord injury relates to density and integrity of corticospinal tract projections
Authors: Balbinot Gustavo , Li Guijin , Kalsi-Ryan Sukhvinder , Abel Rainer , Maier Doris , Kalke Yorck-Bernhard , Weidner Norbert , Rupp Rüdiger , Schubert Martin , Curt Armin , Zariffa Jose
Published: February 2023

Cervical spinal cord injury (SCI) causes extensive impairments for individuals which may include dextrous hand function. Although prior work has focused on the recovery at the person-level, the factors determining the recovery of individual muscles are poorly understood. Here, we investigate the muscle-specific recovery after cervical spinal cord injury in a retrospective analysis of 748 individuals from the European Multicenter Study about Spinal Cord Injury (NCT01571531). We show associations between corticospinal tract (CST) sparing and upper extremity recovery in SCI, which improves the prediction of hand muscle strength recovery. Our findings suggest that assessment strategies for muscle-specific motor recovery in acute spinal cord injury are improved by accounting for CST sparing, and complement person-level predictions.
Two distinct binding modes provide the RNA-binding protein RbFox with extraordinary sequence specificity
Authors: Ye Xuan , Yang Wen , Yi Soon , Zhao Yanan , Varani Gabriele , Jankowsky Eckhard , Yang Fan
Published: February 2023

Specificity of RNA-binding proteins for target sequences varies considerably. Yet, it is not understood how certain few proteins achieve markedly higher sequence specificity than most others. Here we show that the RNA Recognition Motif of RbFox accomplishes extraordinary sequence specificity by employing functionally and structurally distinct binding modes. Affinity measurements of RbFox for all binding site variants reveal the existence of two distinct binding modes. The first exclusively accommodates cognate and closely related RNAs with high affinity. The second mode accommodates all other RNAs with reduced affinity by imposing large thermodynamic penalties on non-cognate sequences. NMR studies indicate marked structural differences between the two binding modes, including large conformational rearrangements distant from the RNA-binding site. Distinct binding modes by a single RNA-binding module explain extraordinary sequence selectivity and reveal an unknown layer of functional diversity, cross talk and regulation in RNA-protein interactions.
Comprehensive characterization of per- and polyfluoroalkyl substances in wastewater by liquid chromatography-mass spectrometry and screening algorithms
Authors: Tang Caiming , Liang Yutao , Wang Kai , Liao Jianbo , Zeng Yanhong , Luo Xiaojun , Peng Xianzhi , Mai Bixian , Huang Qingguo , Lin Hui
Published: February 2023

Per- and polyfluoroalkyl substances (PFASs) constitute a large category of synthetic environmental pollutants, many of which remain unknown and warrant comprehensive investigation. This study comprehensively characterized PFASs in fluorinated-industrial wastewater by nontarget, quasi-target and target analyses using liquid chromatography-high-resolution mass spectrometry and data-processing algorithms. The algorithms based on characteristic in-source neutral losses and isotopologue distributions were applied to screening and identifying PFASs, while semiquantitative and quantitative analyses were utilized to determine their concentrations and distributions in the wastewater. In total, 175 formulae of PFASs, including traditional, little-known and unknown species were identified and further ascertained in terms of concentrations and distributions. The total concentrations of PFASs in the wastewater were 5.3–33.4 μg mL−1, indicating serious pollution of PFASs. This study not only provides an efficient approach for screening and identification of unknown PFASs, but also presents a practicable and simple way to comprehensively depict environmental pollution signatures of PFASs.
Phase II dose titration study of regorafenib in progressive unresectable metastatic colorectal cancer
Authors: Kato Takeshi , Kudo Toshihiro , Kagawa Yoshinori , Murata Kohei , Ota Hirofumi , Noura Shingo , Hasegawa Junichi , Tamagawa Hiroshi , Ohta Katsuya , Ikenaga Masakazu , Miyazaki Susumu , Komori Takamichi , Uemura Mamoru , Nishimura Junichi , Hata Taishi , Matsuda Chu , Satoh Taroh , Mizushima Tsunekazu , Ohno Yuko , Yamamoto Hirofumi , Doki Yuichiro , Eguchi Hidetoshi
Published: February 2023

Regorafenib has shown significant survival benefit as a salvage therapy for colorectal cancer; however, its starting dose has been controversial in recent studies. Therefore, we conducted a prospective study on the efficacy and safety of the dose reduction of regorafenib to 120 mg. Patients received 120 mg regorafenib once per day for 3 weeks, followed by a 1-week off-treatment period. The primary endpoint was the investigator-assessed disease control rate (DCR). Sixty patients were registered, and the DCR was 38.3% with a median progression-free survival of 2.5 months (95% confidence interval [CI] 1.9–3.7) and median overall survival of 10.0 months (95% CI 6.9–15.2). Common grade 3–4 adverse events were hand-foot skin reaction and hypertension (20.0% each). The results of administration of 120 mg regorafenib as the starting dose are consistent with reports from prior phase III trials, which used starting doses of 160 mg. This lower initiating dose of regorafenib may be beneficial to certain patient populations. This clinical trial was registered in the UMIN Clinical Trials Registry (UMIN-CTR number UMIN000018968, registration date: 10/09/2015).
Asynchrony in coral community structure contributes to reef-scale community stability
Authors: Srednick G. , Davis K. , Edmunds P. J.
Published: February 2023

Many aspects of global ecosystem degradation are well known, but the ecological implications of variation in these effects over scales of kilometers and years have not been widely considered. On tropical coral reefs, kilometer-scale variation in environmental conditions promotes a spatial mosaic of coral communities in which spatial insurance effects could enhance community stability. To evaluate whether these effects are important on coral reefs, we explored variation over 2006–2019 in coral community structure and environmental conditions in Moorea, French Polynesia. We studied coral community structure at a single site with fringing, back reef, and fore reef habitats, and used this system to explore associations among community asynchrony, asynchrony of environmental conditions, and community stability. Coral community structure varied asynchronously among habitats, and variation among habitats in the daily range in seawater temperature suggested it could be a factor contributing to the variation in coral community structure. Wave forced seawater flow connected the habitats and facilitated larval exchange among them, but this effect differed in strength among years, and accentuated periodic connectivity among habitats at 1–7 year intervals. At this site, connected habitats harboring taxonomically similar coral assemblages and exhibiting asynchronous population dynamics can provide insurance against extirpation, and may promote community stability. If these effects apply at larger spatial scale, then among-habitat community asynchrony is likely to play an important role in determining reef-wide coral community resilience.
Assessing the reproducibility and up-scaling of the synthesis of Er,Yb-doped NaYF4-based upconverting nanoparticles and control of size, morphology, and optical properties
Authors: Andresen Elina , Islam Fahima , Prinz Carsten , Gehrmann Philipp , Licha Kai , Roik Janina , Recknagel Sebastian , Resch-Genger Ute
Published: February 2023

Lanthanide-based, spectrally shifting, and multi-color luminescent upconverting nanoparticles (UCNPs) have received much attention in the last decades because of their applicability as reporter for bioimaging, super-resolution microscopy, and sensing as well as barcoding and anti-counterfeiting tags. A prerequisite for the broad application of UCNPs in areas such as sensing and encoding are simple, robust, and easily upscalable synthesis protocols that yield large quantities of UCNPs with sizes of 20 nm or more with precisely controlled and tunable physicochemical properties from low-cost reagents with a high reproducibility. In this context, we studied the reproducibility, robustness, and upscalability of the synthesis of β-NaYF4:Yb, Er UCNPs via thermal decomposition. Reaction parameters included solvent, precursor chemical compositions, ratio, and concentration. The resulting UCNPs were then examined regarding their application-relevant physicochemical properties such as size, size distribution, morphology, crystal phase, chemical composition, and photoluminescence. Based on these screening studies, we propose a small volume and high-concentration synthesis approach that can provide UCNPs with different, yet controlled size, an excellent phase purity and tunable morphology in batch sizes of up to at least 5 g which are well suited for the fabrication of sensors, printable barcodes or authentication and recycling tags.
Maximizing the detection rate of hypoglycemia among preterm neonates admitted in Neonatal intensive care unit in Ethiopia, 2021
Authors: Chanie Ermias Sisay , Shiferaw Sahlu Mitku , Feleke Dejen Getaneh , Bantie Berihun , Moges Natnael , Tasew Sheganew Feten , Alemayehu Tikuneh Yetneberk , Teshome Assefa Agegnehu , Yirga Gebrie Kassaw , Berhan Ayenew , Amare Abraham Tsedalu , Libanos Mebratu , Emrie Wondosen Addis , Chanie Sewnet Sisay
Published: February 2023

The burden of hypoglycemia is high in resource limited countries, such as Ethiopia. However, there are no sufficient studies conducted in Ethiopia in general and in the study setting in particular in the previous era. Hence, this study aims to assess the proportion of hypoglycemia and associated factors among preterm neonates admitted to the neonatal intensive care unit at Debre Tabor Comprehensive Specialized Hospital, Ethiopia, in 2021. A hospital-based cross-sectional study was conducted from October 1 to December 30, 2021, at Debre Tabor Comprehensive Specialized Hospital in the neonatal intensive care unit ward. The data was entered in Epi-info 7 and exported to STATA version 14. A binary and multivariable logistic regression was computed at 95% confidence interval (CI). During bivariable analysis, variables having a p-value of less than 0.25 were chosen for multivariable logistic regression analysis, and variables having a p-value of less than 0.05 in multivariable analysis, were significant associations with the dependent variable. The study included 267 preterm neonates, and 23.59% (95% CI 18.9–29.1) were develop hypoglycemia. Moreover, 49 (18.35%) preterm neonates died during the study period. In this study, preterm neonates with hypothermia [Adjusted Odds Ratio (AOR = 4.5; 95 CI 3.4, 7.2)], birth asphyxia (AOR = 5.1; 95 CI 3.9, 27.1), seizure (AOR = 4.7; 95 CI 2.8, 17.8), and also preterm neonates born from diabetic mothers (AOR = 6.7; 95 CI 3.3, 27.2) were significantly associated with the occurrence of hypoglycemia in the neonatal intensive care. The proportion of hypoglycemia and associated factors among preterm neonates admitted to the neonatal intensive care unit at Debre Tabor Comprehensive Specialized Hospital was found to be high. The associated factors for the occurrence of hypoglycemia were discovered to be neonates with hypothermia, birth asphyxia, seizure, and neonates born with a diabetes mother. Thus, recognizing and treating the above associated factors is essential to preventing, and controlling hypoglycemia.
Estimation of gait events and kinetic waveforms with wearable sensors and machine learning when running in an unconstrained environment
Authors: Donahue Seth R. , Hahn Michael E.
Published: February 2023

Wearable sensors and machine learning algorithms are becoming a viable alternative for biomechanical analysis outside of the laboratory. The purpose of this work was to estimate gait events from inertial measurement units (IMUs) and utilize machine learning for the estimation of ground reaction force (GRF) waveforms. Sixteen healthy runners were recruited for this study, with varied running experience. Force sensing insoles were used to measure normal foot-shoe forces, providing a proxy for vertical GRF and a standard for the identification of gait events. Three IMUs were mounted on each participant, two bilaterally on the dorsal aspect of each foot and one clipped to the back of each participant’s waistband, approximating their sacrum. Participants also wore a GPS watch to record elevation and velocity. A Bidirectional Long Short Term Memory Network (BD-LSTM) was used to estimate GRF waveforms from inertial waveforms. Gait event estimation from both IMU data and machine learning algorithms led to accurate estimations of contact time. The GRF magnitudes were generally underestimated by the machine learning algorithm when presented with data from a novel participant, especially at faster running speeds. This work demonstrated that estimation of GRF waveforms is feasible across a range of running velocities and at different grades in an uncontrolled environment.
Alternative splicing of the SUMO1/2/3 transcripts affects cellular SUMOylation and produces functionally distinct SUMO protein isoforms
Authors: Acuña Myriah L. , García-Morin Andrea , Orozco-Sepúlveda Rebeca , Ontiveros Carlos , Flores Alejandra , Diaz Arely V. , Gutiérrez-Zubiate Isabel , Patil Abhijeet R. , Alvarado Luis A. , Roy Sourav , Russell William K. , Rosas-Acosta Germán
Published: February 2023

Substantial increases in the conjugation of the main human SUMO paralogs, SUMO1, SUMO2, and SUMO3, are observed upon exposure to different cellular stressors, and such increases are considered important to facilitate cell survival to stress. Despite their critical cellular role, little is known about how the levels of the SUMO modifiers are regulated in the cell, particularly as it relates to the changes observed upon stress. Here we characterize the contribution of alternative splicing towards regulating the expression of the main human SUMO paralogs under normalcy and three different stress conditions, heat-shock, cold-shock, and Influenza A Virus infection. Our data reveal that the normally spliced transcript variants are the predominant mature mRNAs produced from the SUMO genes and that the transcript coding for SUMO2 is by far the most abundant of all. We also provide evidence that alternatively spliced transcripts coding for protein isoforms of the prototypical SUMO proteins, which we refer to as the SUMO alphas, are also produced, and that their abundance and nuclear export are affected by stress in a stress- and cell-specific manner. Additionally, we provide evidence that the SUMO alphas are actively synthesized in the cell as their coding mRNAs are found associated with translating ribosomes. Finally, we provide evidence that the SUMO alphas are functionally different from their prototypical counterparts, with SUMO1α and SUMO2α being non-conjugatable to protein targets, SUMO3α being conjugatable but targeting a seemingly different subset of protein from those targeted by SUMO3, and all three SUMO alphas displaying different cellular distributions from those of the prototypical SUMOs. Thus, alternative splicing appears to be an important contributor to the regulation of the expression of the SUMO proteins and the cellular functions of the SUMOylation system.
Functional outcome after pediatric cerebral cavernous malformation surgery
Authors: Rauschenbach Laurèl , Santos Alejandro N. , Dinger Thiemo F. , Darkwah Oppong Marvin , Li Yan , Tippelt Stephan , Dohna-Schwake Christian , Schmidt Börge , Jabbarli Ramazan , Wrede Karsten H. , Sure Ulrich , Dammann Philipp
Published: February 2023

The purpose of this study was to investigate the functional outcome following surgical resection of cerebral cavernous malformations (CCM) in pediatric patients. We screened our institutional database of CCM patients treated between 2003 and 2021. Inclusion regarded individuals younger or equal than 18 years of age with complete clinical baseline characteristics, magnetic resonance imaging dataset, and postoperative follow-up time of at least three months. Functional outcome was quantified using the modified Rankin Scale (mRS) score and assessed at admission, discharge, and last follow-up examination. The primary endpoint was the postoperative functional outcome. As a secondary endpoint, predictors of postoperative functional deterioration were assessed. A total of 49 pediatric patients with a mean age of 11.3 ± 5.7 years were included for subsequent analyses. Twenty individuals (40.8%) were female. Complete resection of the lesion was achieved in 44 patients (89.8%), and two patients with incomplete resection were referred for successive remnant removal. The mean follow-up time after surgery was 44 months (IQR: 13 – 131). The mean mRS score was 1.6 on admission, 1.7 at discharge, and 0.9 at the latest follow-up. Logistic regression analysis adjusted to age and sex identified brainstem localization (aOR = 53.45 [95%CI = 2.26 − 1261.81], p = .014) as a predictor of postoperative deterioration. This study indicates that CCM removal in children can be regarded as safe and favorable for the majority of patients, depending on lesion localization. Brainstem localization implies a high risk of postoperative morbidity and indication for surgery should be balanced carefully. Minor evidence indicates that second-look surgery for CCM remnants might be safe and favorable.
Semi-empirical infrared spectra simulation of pyrene-like molecules insight for simple analysis of functionalization graphene quantum dots
Authors: Setianto Setianto , Panatarani Camellia , Singh Deoraj , Joni I Made
Published: February 2023

The Infrared (IR) spectra usually assume the samples are 3D materials. Thus, it is difficult to identify functional groups in 2D materials at the edge and the center of the 2D surface. Therefore, it is crucial to introduce analysis methods that enable the investigation of 2D carbon materials such as graphene and its derivatives using IR spectra. This study calculates the infrared spectra of pyrene-like molecules as an insight for a simple analysis of graphene quantum dots using a semi-empirical method. These IR spectra were correlated to the electronic transition and charge distribution associated with functional groups. The IR spectra analysis focuses on comparing the pristine and functionalized molecule at the wavenumber 1400–2000 cm−1, especially to identify the C=C stretching mode and 3000–3500 cm−1 for C–H and OH stretching. Moreover, the determination of excitation spectra was carried out to analyze the electronic transition of the molecules in the ultraviolet–visible region (200–900 nm) calculated using ZINDO method. The investigation of the pyrene-like GQD permitted the identification of the edge and center surface functionalization in 2D carbon materials.
Sizing down and functionalizing polylactide (PLA) resin for synthesis of PLA-based polyurethanes for use in biomedical applications
Authors: Nim Bunthoeun , Rahayu Sosna Sri , Thananukul Kamonchanok , Eang Chorney , Opaprakasit Mantana , Petchsuk Atitsa , Kaewsaneha Chariya , Polpanich Duangporn , Opaprakasit Pakorn
Published: February 2023

Alcoholysis is a promising approach for upcycling postconsumer polylactide (PLA) products into valuable constituents. In addition, an alcohol-acidolysis of PLA by multifunctional 2,2-bis(hydroxymethyl)propionic acid (DMPA) produces lactate oligomers with hydroxyl and carboxylic acid terminals. In this work, a process for sizing down commercial PLA resin to optimum medium-sized lactate oligomers is developed at a lower cost than a bottom-up synthesis from its monomer. The microwave-assisted reaction is conveniently conducted at 220–240 °C and pressure lower than 100 psi. The PLA resin was completely converted via alcohol-acidolysis reaction, with a product purification yield as high as 93%. The resulting products are characterized by FTIR, 2D-NMR, 1H-NMR, GPC, DSC, and XRD spectroscopy. The effects of PLA: DMPA feed ratios and the incorporation of 1,4-butanediol (BDO) on the structures, properties, and particle formability of the alcohol-acidolyzed products are examined. The products from a ratio of 12:1, which possessed optimum size and structures, are used to synthesize PLA-based polyurethane (PUD) by reacting with 1,6-diisocyanatohexane (HDI). The resulting PUD is employed in encapsulating lavender essential oil (LO). Without using any surfactant, stable LO-loaded nanoparticles are prepared due to the copolymer’s self-stabilizability from its carboxylate groups. The effect of the polymer: LO feed ratio (1.25–3.75: 1) on the physicochemical properties of the resulting nanoparticles, e.g., colloidal stability (zeta potential > -60 mV), hydrodynamic size (300–500 nm), encapsulation efficiency (80–88%), and in vitro release, are investigated. The LO-loaded nanoparticles show non-toxicity to fibroblast cells, with an IC50 value higher than 2000 µg/mL. The products from this process have high potential as drug encapsulation templates in biomedical applications.
Long non-coding RNA KCNQ1OT1 alleviates postmenopausal osteoporosis by modulating miR-421-3p/mTOR axis
Authors: Wang Ziyu , Zhang Hengshuo , Li Qinghui , Zhang Lu , Chen Lu , Wang Hongliang , Chen Yunzhen
Published: February 2023

The prevention and treatment of postmenopausal osteoporosis (PMOP) is a significant public health issue, and non-coding RNAs are of vital importance in this process. In this study, we find that the long non-coding RNA potassium voltage-gated channel subfamily Q member 1 overlapping transcript 1 (lncRNA KCNQ1OT1) can alleviate the ovariectomy-induced (OVX) PMOP in vivo. We determined that over-expression of KCNQ1OT1 could enhance functions of MC3T3-E1 cells, whereas an opposite trend was observed when KCNQ1OT1 was knocked down. Subsequently, miR-421-3p targeting KCNQ1OT1 was detected through a database search, and RNA fluorescent in situ hybridization, RNA immunoprecipitation, dual luciferase reporter assays all verified this relationship. Notably, KCNQ1OT1 stifled the miR-421-3p expression. The inhibition of proliferation, migration, and osteogenic differentiation caused by KCNQ1OT1 knock-down were reversed by an miR-421-3p inhibitor, further confirming the above findings. We verified that miR-421-3p specifically targeted the mammalian target of rapamycin (mTOR), and miR-421-3p inhibitor could reverse the negative effects of small interfering RNA of mTOR (si-mTOR) on MC3T3-E1 cells. Finally, osteoblasts isolated and cultured from OVX mice model and control mice also confirmed the observed trend. In combination, results mentioned above reveal that KCNQ1OT1 regulates MC3T3-E1 cell functions by regulating the miR-421-3p/mTOR axis.
Ab initio molecular dynamics calculations on electron ionization induced fragmentations of C4F7N and C5F10O for understanding their decompositions under discharge conditions
Authors: Zhang Boya , Hao Mai , Xiong Jiayu , Li Xingwen , Koopman Jeroen
Published: February 2023

C4F7N and C5F10O are the most promising SF6 alternatives as eco-friendly insulating gaseous mediums in electrical engineering.
The catalytic hydrogenolysis of compounds derived from guaiacol on the Cu (111) surface: mechanisms from DFT studies
Authors: Konadu Destiny , Kwawu Caroline R. , Menkah Elliot S. , Tia Richard , Adei Evans , de Leeuw Nora
Published: February 2023

The catalytic hydrodeoxygenation of guaiacol compounds over the Cu (111) surface was calculated to unravel the process of bio-oil upgrading.
A top-down and bottom-up combined strategy for parameterization of coarse-grained force fields for phospholipids
Authors: Wan Mingwei , Song Junjie , Yang Ying , Gao Lianghui , Fang Weihai
Published: February 2023

Coarse-grained force fields for phospholipids developed by combining a bottom-up strategy optimizing cross-termed parameters and a top-down strategy optimizing self-termed interactions.
Mind the GAP: quantifying the breakdown of the linear vibronic coupling Hamiltonian
Authors: Penfold Thomas J , Eng Julien
Published: February 2023

The linear vibronic coupling approximation provides an efficient and simple approach to develop a model Hamiltonian. Herein we present a metric to assess its validity. To avoid the breakdown of the linear vibronic coupling approximation, mind the gap.
High-pressure magnetic properties and electrical transport behaviors of half-metallic ferromagnet CrO2
Authors: Zhang Guozhao , Cui Shouxin , Zhang Haiwa , Feng Zhenbao , Wang Guangyu , Wang Qinglin , Li Yinwei , Liu Cailong
Published: February 2023

The resistivity, RH, n and μ of CrO2 were investigated up to 16.5 GPa and it was observed that the pressure effect on n, μ and band structure led to a smooth decrease in the resistivity. MR is affected by the impact of pressure on the double-exchange mechanism.
Benchmarking quantum chemical methods for accurate gas-phase structure predictions of carbonyl compounds: the case of ethyl butyrate
Authors: Sutikdja Lilian W. , Nguyen Ha Vinh Lam , Jelisavac Dragan , Stahl Wolfgang , Mouhib Halima
Published: February 2023

High-resolution spectroscopy techniques play a pivotal role to validate and benchmark methods from quantum chemistry. This is crucial for small esters which exhibit a soft-degree of freedom around the C–C bond in proximity to the carbonyl moiety.
CsCu0.1H2.9PMo11VO40 catalyst synthesized via a high shear mixer facilitated precipitation method for selective oxidation of methacrolein to methacrylic acid
Authors: Li Yanjun , Wang Shuai , Wang Qian , Zhu Mingyuan , Shan Wenjuan , Liu Yuanyuan
Published: February 2023

CsCu0.1H2.9PMo11VO40 (CsCuHPAV) is fabricated by a convenient preparation strategy using a high shear mixer facilitated precipitation method.
In situ artificial solid electrolyte interface engineering on an anode for prolonging the cycle life of lithium-metal batteries
Authors: Shen Keke , Wang Di , Ma Xinzhi , Zhao Kaixin , Jin Qi , Xiao Junpeng , Cai Yong , Zhang Yufei , Wu Lili , Zhang Xitian
Published: February 2023

An in situ artificial LiF/Li–Sn solid electrolyte interface film possesses high Li+ conductivity and good electrical insulation, endowing the Li//LiFePO4 battery with 86.3% capacity after 1000 cycles.
Cyanidin-3-O-glucoside and protocatechuic acid alleviate heat stress-induced testicular damage
Authors: Cai Dongbao , Li Xusheng , Xu Qingjie , Li Haiwei , Liu Ruijing , Chen Jiali , Jiang Xinwei , Sun Jianxia , Lai Caiyong , Bai Weibin
Published: February 2023

C3G and PCA enhanced testicular heat stress tolerance, and alleviated oxidative stress and ER stress so as to guarantee the orderly progress of spermatogenesis.
Programmable one cycle–one disaccharide unit modular synthesis of hyaluronan and chondroitin hybrid glycans
Authors: Li Shuang , Wang Shuaishuai , Qu Jingyao , Han Jingjun , Yang Lin , Li Yi , Li Lei , Jia Qingwen , Chen Congcong , Ling Peixue , Fang Junqiang
Published: February 2023

This work develops a robust one cycle–one disaccharide unit method for the assembly of HA–CH hybrid glycans.
High-yield, one-pot upcycling of polyethylene and polypropylene waste into blue-emissive carbon dots
Authors: Abdelhameed Mohammed , Elbeh Mahmoud , Baban Navajit S. , Pereira Leticia , Matula Julie , Song Yong-Ak , Ramadi Khalil B.
Published: February 2023

The COVID-19 pandemic has led to unprecedented demand for single-use plastics such as plastic bags and surgical masks. Here we report a one-step, contamination-resistant hydrothermal process to convert waste plastics into carbon dots.
Rapid isotopic analysis of uranium particles by laser ablation MC-ICP-MS
Authors: Wimpenny Josh , Samperton Kyle M. , Sotorrio Pedro , Wellons Matthew S. , Scott Spencer M. , Willingham David , Knight Kim
Published: February 2023

In this study, we use laser ablation MC-ICP-MS as a rapid sampling tool to characterize the isotopic composition of uranium in μm-sized uranium oxide particles.
Plasmon enhanced fluorescence from meticulously positioned gold nanoparticles, deposited by ultra sonic spray coating on organic light emitting diodes
Authors: Nithyananda Kumar Rachith Shanivarasanthe , Eerdekens Maarten , de Coene Yovan , Nagaraja Veda Sandeep , Ahadzadeh Shabnam , Van landeghem Melissa , Verbiest Thierry , Deferme Wim
Published: February 2023

The spatial and surface coverage reliance of plasmonic Au nanoparticles is controlled by a roll-to-roll compatible ultrasonic spray coating technique, providing enhanced electroluminescence, luminous efficacy and external quantum efficiency.
Freezing-assisted reverse microemulsion synthesis of hollow mesoporous silica encapsulated glucose oxidase
Authors: Cao Jinxu , Shi Feng , Chen Long , Xu Xuemei , Chen Zhen , Yang Zhanjun , Jiang Xingmao
Published: February 2023

Bio-activity conservation of biomolecules after immobilizing in nanomaterials has been a tough challenge, especially in biomedical applications.
Photothermal extracellular matrix based nanocomposite films and their effect on the osteogenic differentiation of BMSCs
Authors: Wu Chengwei , Sun Yuan , He Xuzhao , Weng Wenjian , Cheng Kui , Chen Zuobing
Published: February 2023

The promotion of osteogenic differentiation by photothermal signaling in the ECM microenvironment was achieved, through ECM films which were photothermally functionalized with graphene during cell cultivation.
Uniformizing the lithium deposition by gradient lithiophilicity and conductivity for stable lithium-metal batteries
Authors: Yu Zhao , Yang Qinya , Xue Weijiang , Shen Jieqing , Zhang Jianyu , Zhu Shenmin , Li Sa , Li Yao
Published: February 2023

The practical application of lithium metal batteries is hindered by the poor reversibility and large volume change caused by the uncontrollable dendritic growth and the highly reactive surface.
Compact ring resonators of silicon nanorods for strong optomechanical interaction
Authors: Wang Fugen , Yuan Jin , Yang Shuaifeng , Potapov Alexander A. , Zhang Xin , Liang Zixian , Feng Tianhua
Published: February 2023

Interaction between optical and mechanical waves can be strengthened by a compact ring resonator consisting of a few silicon nanoparticles.
Morphology-controllable bimetallic MOFs/textile composite electrodes with high areal capacitance for flexible electronic devices
Authors: Zhai Shixiong , Jin Zhendong , Li Chengcheng , Sun JiaFeng , Zhao Hong , Jin Zhehai , Cai Zaisheng , Zhao Yaping
Published: February 2023

A new strategy has been designed for enhancing the electrochemical performances of supercapacitor electrodes.
Highly efficient and stable AgI–CdO nanocomposites for photocatalytic and antibacterial activity
Authors: Warshagha Murad Z. A. , Muneer M. , Althagafi Ismail I. , Ahmed Saleh A.
Published: February 2023

For the last several decades, semiconducting materials and nanocomposites have received a lot of interest in generating highly efficient photocatalysts to destroy organic pollutants and eradicate bacteria.
A novel N-doped carbon nanomaterial – carbon nano-mousse
Authors: Lesňák Michal , Cvejn Daniel , Petr Martin , Peikertová Pavlína , Gabor Roman , Fördös Tibor , Czernek Pavel , Plachá Daniela
Published: February 2023

A novel N-doped carbon material was obtained using a CVD-like procedure by depositing medium-sized pyridine-based molecules on copper-based substrates.
Studying the droplet sliding velocity and charge transfer at a liquid–solid interface
Authors: Wang Xuejiao , Zhang Jinyang , Liu Xin , Lin Shiquan , Wang Zhong Lin
Published: February 2023

The relationship between the sliding speed, concentration of moving droplet and transferred charge at a liquid–solid interface, is probed using a droplet triboelectric nanogenerator.
Luminescent organic molecular frameworks from tetraphenylethylene-based building blocks
Authors: He Xuan , Bi Han , Wei Peifa
Published: February 2023

In this review, we mainly summarize the emerging luminescent organic molecular frameworks consisting of hydrogen bonded frameworks and supramolecular organic frameworks based on tetraphenylethylene building blocks.
Dihydroartemisinin engages liver fatty acid binding protein and suppresses metastatic hepatocellular carcinoma growth
Authors: Ruan Mei-Ling , Liu Yungen , Zhang Chunlei , Mao Xiaowen , Hu Di , Lok Chun-Nam , Yam Judy Wai Ping , Che Chi-Ming
Published: February 2023

Anti-hepatocellular carcinoma dihydroartemisinin binds FABP1 with micromolar affinity in the absence of reductive activation and acts as FABP1-dependent PPARα agonist.
The role of hydration in atmospheric salt particle formation
Authors: Myllys Nanna
Published: February 2023

Water can enhance or inhibit salt particle formation.
Correction: Atomically flat semiconductor nanoplatelets for light-emitting applications
Authors: Bai Bing , Zhang Chengxi , Dou Yongjiang , Kong Lingmei , Wang Lin , Wang Sheng , Li Jun , Zhou Yi , Liu Long , Liu Baiquan , Zhang Xiaoyu , Hadar Ido , Bekenstein Yehonadav , Wang Aixiang , Yin Zongyou , Turyanska Lyudmila , Feldmann Jochen , Yang Xuyong , Jia Guohua
Published: February 2023

Correction for ‘Atomically flat semiconductor nanoplatelets for light-emitting applications’ by Bing Bai et al., Chem. Soc. Rev., 2023, 52, 318–360, https://doi.org/10.1039/D2CS00130F.
Structural modifications to platinum(ii) pincer complexes resulting in changes in their vapochromic and solvatochromic properties
Authors: Bryant Mathew J. , Fuertes Sara , Hatcher Lauren E. , Thomas Lynne H. , Raithby Paul R.
Published: February 2023

Platinum pincer complexes display thermochromism or vapochromism and solvatochromism with a range of volatiles and water. Crystal structure analyses show the presence of solvent filled channels and hydrogen bonding interactions that determine the Pt/Pt stacking distance.
Hot off the Press
Authors: Hill Robert A. , Sutherland Andrew
Published: February 2023

A personal selection of 32 recent papers is presented covering various aspects of current developments in bioorganic chemistry and novel natural products, such as euphylonoid A fromEuphorbia hylonoma.
Correction: Effects of alkyl chains of benzothiadiazole-based conjugated polymers on the photovoltaic performance of non-fullerene organic solar cells
Authors: Wang Chao , Fang Jie , Guan Chong , Hu Zhijie , Wu Ting , Xiao Chengyi , Li Weiwei
Published: February 2023

Correction for ‘Effects of alkyl chains of benzothiadiazole-based conjugated polymers on the photovoltaic performance of non-fullerene organic solar cells’ by Chao Wang et al., Polym. Chem., 2023, 14, 616–622, https://doi.org/10.1039/D2PY01473D.
Proton transfer network with luminescence display controls OFF/ON catalysis that generates a high-speed slider-on-deck
Authors: Kundu Sohom , Valiyev Isa , Mondal Debabrata , Rajasekaran Vishnu Verman , Goswami Abir , Schmittel Michael
Published: February 2023

Upon addition/removal of silver(i) ions and due to efficient inter-component communication, a supramolecular multicomponent network acts as an OFF/ON proton relay with luminescence display enabling switchable catalysis.
An efficient and highly accurate singularity extraction method for the evaluation of transient potentials of stratified media
Authors: Sahafi Seyyed Abbas , Ghaffari‐Miab Mohsen , Souri Saeed
Published: February 2023

An efficient and highly accurate method for extracting the singularity of scalar potential time‐domain Green's function (TDGF) of layered media is presented. The proposed method is based on the Taylor series expansion and is exploited in the finite‐difference (FD) technique. The presented method is accurate for the singularity behavior of the potential near the source. Also, the effect of singularity extraction box size on the calculation error of Green's functions is explained. Numerical results demonstrating the accuracy of the proposed singularity extraction method for calculating the TDGF of a PEC‐backed dielectric slab are presented. It is shown that the accuracy of the evaluated TDGF is improved by an order of magnitude using the proposed singularity extraction technique. Also, the effect of changing the spatial and temporal steps of the FD scheme on the calculation error is studied.
Solar‐wind hybrid energy system to supply electricity for offshore oil and gas platforms in the Caspian Sea: A case study
Authors: Zereshkian Sajjad , Mansoury Dariush
Published: February 2023

In this research, the environmental feasibility of a hybrid renewable source of wind‐solar energy has been assessed and the amount of this energy on offshore oil and gas platforms has been estimated in three basins of the Caspian Sea. Extractable wind‐solar energy around the Caspian oil and gas platforms was investigated using the Medium‐range Weather Forecast database by applying a resolution of 0.125° and a time step of 6 h for 10 years (2005–2014). The findings showed that the average wind energy in the northern, middle, and southern basins at the height of 10 m are 1.10, 0.89, and 0.43, respectively. Centralnoy field with an average energy of 2.398 MWh/m2.year is the most suitable oil and gas offshore platform for a hybrid application of wind‐solar energy. Inkie Moor field has the lowest amount of hybrid energy (1.432 MWh/m2.year) in the Caspian Sea.
Writing and Reflecting on the Imagination of the City – Interpretation of Calvino’s Invisible Cities
Authors: Jin Yi
Published: February 2023

Invisible Cities by Italo Calvino is a novel that depicts an imaginary city, explores the appearance of an ideal city, and ponders over modern urban problems. He used the dialogue between Marco Polo and Kublai Khan to write his imaginary city in a light tone. He skillfully constructed fifty-five different cities and described them from different specific angles, and the characteristics of each city represent a certain aspect of the city concept. People see the modern city in the imaginary city he has constructed and gradually reflect on the nature of the city.
Genetische Grundlagen, Beratung und Testung bei Patienten mit pulmonalarterieller Hypertonie
Authors: Haas Simon , Shaukat Memoona , Grünig Ekkehard , Eichstaedt Christina A.
Published: February 2023

Die pulmonalarterielle Hypertonie (PAH) ist eine seltene und schwere Erkrankung, die durch einen erhöhten pulmonalarteriellen Mitteldruck und einen erhöhten pulmonalvaskulären Widerstand
charakterisiert ist. Sie hat in vielen Fällen eine genetische Ursache, so findet man bei 85% der hereditären und bei ca. 15% der idiopathischen Fälle pathogene Varianten in PAH-spezifischen
Genen. Am häufigsten ist das Gen des Bone Morphogenetic Protein Receptor Type 2 (BMPR2) betroffen. Es wurden jedoch in den letzten Jahren 17 weitere Gene größtenteils aus dem
Signalweg des BMPR2-Gens entdeckt, die bei der diagnostischen Abklärung mit untersucht werden sollten. Dieser Artikel beschäftigt sich mit den molekulargenetischen Grundlagen der
Erkrankung, dem Stellenwert der genetischen Beratung und Testung in den neuen Leitlinien sowie mit den wichtigsten Genen und den Verfahren, mit welchen man diese auf pathogene Varianten
untersuchen kann. Die genetische Untersuchung kann einen Beitrag zur korrekten Diagnosestellung und zur Prognoseverbesserung der Patienten leisten und sollte auch gesunden
Familienmitgliedern angeboten werden.
Semillas de la rebelión: Revolutionary postmemory, hip-hop, and Chilean exile
Authors: Gavin-Bravo Camila
Published: February 2023

This article uses interviews and cultural analysis to examine how hip-hop is a site for the reproduction of the second-generation Chilean exile hip-hop group Rebel Diaz's revolutionary postmemory of Allende-era politics in Chile. Revolutionary postmemory posits that Rebel Diaz, and second-generation Chilean exiles more generally, inherit not only the trauma and pain of the Pinochet regime but also the radical politics and hope of the Allende era.
Discharge dynamics from an x-ray generating tribosource
Authors: Escobar Juan Valentin , Hernández-Hernández M. C.
Published: February 2023

When an adhesive tape is peeled in vacuum, x rays are generated in burst of short duration (order nanosecond) whose origin is not yet fully understood. In this work, we analyze the electrical discharge dynamics occurring when a pressure-sensitive adhesive tape is peeled from its own backing in x-ray emitting conditions. We characterize these dynamics with the time between consecutive discharges and study its statistical properties as a function of both peeling speed and surrounding air pressure. We find that processes whose dynamics are characterized by shorter timescales generate the high energy portion of the x-ray spectrum. Furthermore, the air pressure affects the emission intensity but not the maximum single photon energy attainable. Our results indicate that there exist more complex physical mechanisms at play than previously thought in this system. Understanding the physical processes behind these dynamics may help improve the yield from devices that use this technology for x-ray production.
Effects of swirl number and bluff body on swirling flow dynamics
Authors: Gao Yupeng , Zhang Xiaoguang , Han Wang , Li Jingxuan , Yang Lijun
Published: February 2023

Bluff-body swirling flows have been widely employed in gas-turbine combustors to achieve flame stabilization. Meanwhile, considerable efforts have been made to understand swirling flow dynamics, the effects of swirl number and bluff body on flow structure and dynamics are still not well understood. To this end, a series of direct numerical simulations of isothermal swirling flows have been conducted in this work in order to investigate the impact of swirl numbers and bluff-body diameters on the flow structure, Reynolds stresses, and turbulent kinetic energy (TKE) transport. It is found that a change in the swirl number can affect the inner recirculation zone (IRZ) and hence momentum transport. Specifically, as the swirl number increases, the vortex core formed at downstream locations can merge with the IRZ. Moreover, including the bluff body not only contributes to the formation of the IRZ but also serves as a disturbance source for the flow, which is favorable for the formation of large-scale vortex structures. Then, the impact of swirl number and bluff body on Reynolds shear stresses and anisotropy invariants is investigated to identify the locations of the inter shear layer (ISL), the outer shear layer (OSL), and the main swirling zone (MSZ). The results show that as the swirl number increases, both the ISL and MSZ shift to the wall, indicating a large IRZ. Furthermore, the analysis of TKE indicates that for cases with a bluff body, TKE mainly occurs in the ISL and OSL, featuring a dual peak distribution. However, for cases without a bluff body, the distribution of TKE is primarily concentrated in the ISL. These results suggest that both increasing the swirl number and/or including the bluff body could help with TKE transport, which can lead to a wide range of TKE distribution.
Monolayer group IV monochalcogenides T-MX (M = Sn, Ge; X = S, Se) with fine piezoelectric performance and stability
Authors: Lei Heng , Ouyang Tao , He Chaoyu , Li Jin , Tang Chao
Published: February 2023

Monolayer group monochalcogenides (MX; M = Sn, Ge; X = S, Se) in the orthogonal α-phase are excellent piezoelectric materials. In this study, a configuration with bonding features similar to the α-phase is proposed (T-phase) for monolayer MX using the first-principles method. Based on the modern theory of polarization, as implemented in Vienna Ab initio Simulation Package, the T-phase is determined to be an excellent piezoelectric phase for monolayer MX. The in-plane piezoelectric coefficient d11 of T-SnS is 452.3 pm/V, which is larger than that reported for most two-dimensional binary compounds in the α-phase, including α-SnSe (∼250 pm/V). The large piezoelectric coefficients of T-MX mainly stem from its distinctive puckered configuration, which make it extraordinarily flexible along the polarization direction. The study results suggest a possibility for designing high piezoelectric coefficient materials with MX, and the potential application of T-MX in the fields of energy collection and nanoelectromechanical systems needs to be analyzed in future studies.