bluuebunny/crossref_metadata_2025 huggingface dataset:
A magnetoencephalography dataset during three-dimensional reaching movements for brain-computer interfaces
Authors: Yeom Hong Gi , Kim June Sic , Chung Chun Kee
Published: August 2023

Studying the motor-control mechanisms of the brain is critical in academia and also has practical implications because techniques such as brain-computer interfaces (BCIs) can be developed based on brain mechanisms. Magnetoencephalography (MEG) signals have the highest spatial resolution (~3 mm) and temporal resolution (~1 ms) among the non-invasive methods. Therefore, the MEG is an excellent modality for investigating brain mechanisms. However, publicly available MEG data remains scarce due to expensive MEG equipment, requiring a magnetically shielded room, and high maintenance costs for the helium gas supply. In this study, we share the 306-channel MEG and 3-axis accelerometer signals acquired during three-dimensional reaching movements. Additionally, we provide analysis results and MATLAB codes for time-frequency analysis, F-value time-frequency analysis, and topography analysis. These shared MEG datasets offer valuable resources for investigating brain activities or evaluating the accuracy of prediction algorithms. To the best of our knowledge, this data is the only publicly available MEG data measured during reaching movements.
AIMD-Chig: Exploring the conformational space of a 166-atom protein Chignolin with ab initio molecular dynamics
Authors: Wang Tong , He Xinheng , Li Mingyu , Shao Bin , Liu Tie-Yan
Published: August 2023

Molecular dynamics (MD) simulations have revolutionized the modeling of biomolecular conformations and provided unprecedented insight into molecular interactions. Due to the prohibitive computational overheads of ab initio simulation for large biomolecules, dynamic modeling for proteins is generally constrained on force field with molecular mechanics, which suffers from low accuracy as well as ignores the electronic effects. Here, we report AIMD-Chig, an MD dataset including 2 million conformations of 166-atom protein Chignolin sampled at the density functional theory (DFT) level with 7,763,146 CPU hours. 10,000 conformations were initialized covering the whole conformational space of Chignolin, including folded, unfolded, and metastable states. Ab initio simulations were driven by M06-2X/6-31 G* with a Berendsen thermostat at 340 K. We reported coordinates, energies, and forces for each conformation. AIMD-Chig brings the DFT level conformational space exploration from small organic molecules to real-world proteins. It can serve as the benchmark for developing machine learning potentials for proteins and facilitate the exploration of protein dynamics with ab initio accuracy.
Cell culture media dependent in vitro dynamics and culture characteristics of adult caprine dermal fibroblast cells
Authors: Pathak Juhi , Singh Shiva Pratap , Kharche Suresh Dinkar , Goel Anjana , Soni Yogesh K. , Kaushik Rakesh , Kose Megha , Kumar Ashish
Published: August 2023

The enhanced availability of functional fibroblasts from precious tissue samples requires an ideal cell-culture system. Therefore, this study was designed to investigate the performance of caprine adult fibroblast cells (cadFibroblast) when cultivated in different culture media. The cadFibroblast cell lines from adult Barbari (Capra hircus) bucks were established and the effect of different media viz. DMEM/F-12 [with low-glucose (5.5 mM; DL) and high-glucose (30 mM; DH)], α-MEM [with low-glucose (5.5 mM; ML) and with high-glucose (30 mM; MH)], and fibroblast growth medium (FGM) were evaluated. Cells were then compared for growth characteristics and in-vitro dynamics through cellular morphology, proliferation, population-doubling time, double-immunocytochemistry, colony-forming units, wound healing, transwell migration, and differential expression of fibroblast-specific markers (FSP-1 and vimentin). The results of immunocytochemistry, transwell migration/invasion, and wound healing assays showed the superiority of DH over DL and other media tested. Whereas, similar effects of glucose supplementation and expression of FSP-1 were not observed in α-MEM. Transwell migration was significantly (p < 0.05) lower in FGM compared with other media tested. Overall, our results illustrate the media-dependent deviation in in-vitro dynamics and culture characteristics of cadFibroblasts that may be useful to develop strategies to cultivate these cells efficiently for research and downstream applications.
Physics-informed neural networks for predicting gas flow dynamics and unknown parameters in diesel engines
Authors: Nath Kamaljyoti , Meng Xuhui , Smith Daniel J. , Karniadakis George Em
Published: August 2023

This paper presents a physics-informed neural network (PINN) approach for monitoring the health of diesel engines. The aim is to evaluate the engine dynamics, identify unknown parameters in a “mean value” model, and anticipate maintenance requirements. The PINN model is applied to diesel engines with a variable-geometry turbocharger and exhaust gas recirculation, using measurement data of selected state variables. The results demonstrate the ability of the PINN model to predict simultaneously both unknown parameters and dynamics accurately with both clean and noisy data, and the importance of the self-adaptive weight in the loss function for faster convergence. The input data for these simulations are derived from actual engine running conditions, while the outputs are simulated data, making this a practical case study of PINN’s ability to predict real-world dynamical systems. The mean value model of the diesel engine incorporates empirical formulae to represent certain states, but these formulae may not be generalizable to other engines. To address this, the study considers the use of deep neural networks (DNNs) in addition to the PINN model. The DNNs are trained using laboratory test data and are used to model the engine-specific empirical formulae in the mean value model, allowing for a more flexible and adaptive representation of the engine’s states. In other words, the mean value model uses both the PINN model and the DNNs to represent the engine’s states, with the PINN providing a physics-based understanding of the engine’s overall dynamics and the DNNs offering a more engine-specific and adaptive representation of the empirical formulae. By combining these two approaches, the study aims to offer a comprehensive and versatile approach to monitoring the health and performance of diesel engines.
Twist-assisted optoelectronic phase control in two-dimensional (2D) Janus heterostructures
Authors: Kar S. , Kumari P. , Kamalakar M. Venkata , Ray S. J.
Published: August 2023

Atomically thin two-dimensional (2D) Janus materials and their Van der Waals heterostructures (vdWHs) have emerged as a new class of intriguing semiconductor materials due to their versatile application in electronic and optoelectronic devices. Herein, We have invstigated most probable arrangements of different inhomogeneous heterostructures employing one layer of transition metal dichalcogenide, TMD (MoS2, WS2, MoSe2, and WSe2) piled on the top of Janus TMD (MoSeTe or WSeTe) and investigated their structural, electronic as well as optical properties through first-principles based calculations. After that, we applied twist engineering between the monolayers from 0$$^{\circ } \rightarrow$$

∘

→

60$$^{\circ }$$

∘

twist angle, which delivers lattice reconstruction and improves the performance of the vdWHs due to interlayer coupling. The result reveals that all the proposed vdWHs are dynamically and thermodynamically stable. Some vdWHs such as MoS2/MoSeTe, WS2/WSeTe, MoS2/WSeTe, MoSe2/MoSeTe, and WS2/MoSeTe exhibit direct bandgap with type-II band alignment at some specific twist angle, which shows potential for future photovoltaic devices. Moreover, the electronic property and carrier mobility can be effectively tuned in the vdWHs compared to the respective monolayers. Furthermore, the visible optical absorption of all the Janus vdWHs at $$\theta$$
θ
= 0$$^{\circ }$$

∘

can be significantly enhanced due to the weak inter-layer coupling and redistribution of the charges. Therefore, the interlayer twisting not only provides an opportunity to observe new exciting properties but also gives a novel route to modulate the electronic and optoelectronic properties of the heterostructure for practical applications.
A machine learning approach for understanding the metabolomics response of children with autism spectrum disorder to medical cannabis treatment
Authors: Quillet Jean-Christophe , Siani-Rose Michael , McKee Robert , Goldstein Bonni , Taylor Myiesha , Kurek Itzhak
Published: August 2023

Autism spectrum disorder (ASD) is a neurodevelopmental condition impacting behavior, communication, social interaction and learning abilities. Medical cannabis (MC) treatment can reduce clinical symptoms in individuals with ASD. Cannabis-responsive biomarkers are metabolites found in saliva that change in response to MC treatment. Previously we showed levels of these biomarkers in children with ASD successfully treated with MC shift towards the physiological levels detected in typically developing (TD) children, and potentially can quantify the impact. Here, we tested for the first time the capabilities of machine learning techniques applied to our dynamic, high-resolution and rich feature dataset of cannabis-responsive biomarkers from a limited number of children with ASD before and after MC treatment and a TD group to identify: (1) biomarkers distinguishing ASD and TD groups; (2) non-cannabinoid plant molecules with synergistic effects; and (3) biomarkers associated with specific cannabinoids. We found: (1) lysophosphatidylethanolamine can distinguish between ASD and TD groups; (2) novel phytochemicals contribute to the therapeutic effects of MC treatment by inhibition of acetylcholinesterase; and (3) THC- and CBD-associated cannabis-responsive biomarkers are two distinct groups, while CBG is associated with some biomarkers from both groups.
Attention and impulsivity assessment using virtual reality games
Authors: Mendez-Encinas David , Sujar Aaron , Bayona Sofia , Delgado-Gomez David
Published: August 2023

The assessment of cognitive functions is mainly based on standardized neuropsychological tests, widely used in various fields such as personnel recruitment, education, or health. This paper presents a virtual reality game that allows collecting continuous measurements of both the performance and behaviour of the subject in an immersive, controllable, and naturalistic experience. The application registers variables related to the user’s eye movements through the use of virtual reality goggles, as well as variables of the game performance. We study how virtual reality can provide data to help predict scores on the Attention Control Scale Test and the Barratt Impulsiveness Scale. We design the application and test it with a pilot group. We build a random forest regressor model to predict the attention and impulsivity scales’ total score. When evaluating the performance of the model, we obtain a positive correlation with attention (0.434) and with impulsivity (0.382). In addition, our model identified that the most significant variables are the time spent looking at the target or at distractors, the eye movements variability, the number of blinks and the pupil dilation in both attention and impulsivity. Our results are consistent with previous results in the literature showing that it is possible to use data collected in virtual reality to predict the degree of attention and impulsivity.
Dysregulation of testis mRNA expression levels in hatchery-produced vs wild greater amberjack Seriola dumerili
Authors: Lavecchia Anna , Manzari Caterina , Pousis Chrysovalentinos , Mansi Luigi , Cox Sharon N. , Mylonas Constantinos C. , Zupa Rosa , Lo Giudice Claudio , De Virgilio Caterina , Picardi Ernesto , Ventriglia Gianluca , Pesole Graziano , Corriero Aldo
Published: August 2023

Reproductive dysfunctions have been recently documented in male greater amberjack Seriola dumerili caught from the wild and reared in captivity. In the present study, we compared testis transcriptome in wild fish (WILD), hatchery-produced fish with apparently normal spermatogenesis (Normal Farmed; NormalF) and hatchery-produced fish with evident reproductive dysfunction (Dysfunctional Farmed; DysF). Gene expression analysis identified 2157, 1985 and 74 differentially expressed genes (DEGs) in DysF vs WILD, NormalF vs DysF and NormalF vs WILD comparisons, respectively. In DysF, a dysregulation of several interconnected biological processes, including cell assembly, steroidogenesis and apoptosis was found. Gene enrichment of progesterone-mediated oocyte maturation, oocyte meiosis and cell cycle pathways were identified in the DysF vs NormalF comparison. Most of the DEGs involved in the enriched pathways were downregulated in DysF. The comparison of NormalF vs WILD showed that most of the DEGs were downregulated in NormalF, including a gene that encodes for a regulatory protein with a protective role in apoptosis regulation (ptpn6), indicating that spermatogenesis was dysfunctional also in the apparently “normal” hatchery-produced fish. Hence, rearing of male greater amberjack in captivity, from eggs produced by captive breeders, did not prevent the appearance of reproductive dysfunctions, and these dysfunctions involved several biological processes and metabolic pathways.
Controlled tumor heterogeneity in a co-culture system by 3D bio-printed tumor-on-chip model
Authors: Moghimi Nafiseh , Hosseini Seied Ali , Dalan Altay Burak , Mohammadrezaei Dorsa , Goldman Aaron , Kohandel Mohammad
Published: August 2023

Cancer treatment resistance is a caused by presence of various types of cells and heterogeneity within the tumor. Tumor cell–cell and cell-microenvironment interactions play a significant role in the tumor progression and invasion, which have important implications for diagnosis, and resistance to chemotherapy. In this study, we develop 3D bioprinted in vitro models of the breast cancer tumor microenvironment made of co-cultured cells distributed in a hydrogel matrix with controlled architecture to model tumor heterogeneity. We hypothesize that the tumor could be represented by a cancer cell-laden co-culture hydrogel construct, whereas its microenvironment can be modeled in a microfluidic chip capable of producing a chemical gradient. Breast cancer cells (MCF7 and MDA-MB-231) and non-tumorigenic mammary epithelial cells (MCF10A) were embedded in the alginate-gelatine hydrogels and printed using a multi-cartridge extrusion bioprinter. Our approach allows for precise control over position and arrangements of cells in a co-culture system, enabling the design of various tumor architectures. We created samples with two different types of cells at specific initial locations, where the density of each cell type was carefully controlled. The cells were either randomly mixed or positioned in sequential layers to create cellular heterogeneity. To study cell migration toward chemoattractant, we developed a chemical microenvironment in a chamber with a gradual chemical gradient. As a proof of concept, we studied different migration patterns of MDA-MB-231 cells toward the epithelial growth factor gradient in presence of MCF10A cells in different ratios using this device. Our approach involves the integration of 3D bioprinting and microfluidic devices to create diverse tumor architectures that are representative of those found in various patients. This provides an excellent tool for studying the behavior of cancer cells with high spatial and temporal resolution.
Development of a workflow for the selection, identification and optimization of lactic acid bacteria with high γ-aminobutyric acid production
Authors: Rehman Ateequr , Di Benedetto Giulio , Bird Julia K. , Dabene Valentina , Vadakumchery Lisa , May Ali , Schyns Ghislain , Sybesma Wilbert , Mak Tim N.
Published: August 2023

Lactic acid bacteria produce γ-aminobutyric acid (GABA) as an acid stress response. GABA is a neurotransmitter that may improve sleep and resilience to mental stress. This study focused on the selection, identification and optimization of a bacterial strain with high GABA production, for development as a probiotic supplement. The scientific literature and an industry database were searched for probiotics and potential GABA producers. In silico screening was conducted to identify genes involved in GABA production. Subsequently, 17 candidates were screened for in vitro GABA production using thin layer chromatography, which identified three candidate probiotic strains Levilactobacillus brevis DSM 20054, Lactococcus lactis DS75843and Bifidobacterium adolescentis DSM 24849 as producing GABA. Two biosensors capable of detecting GABA were developed: 1. a transcription factor-based biosensor characterized by the interaction with the transcriptional regulator GabR was developed in Corynebacterium glutamicum; and 2. a growth factor-based biosensor was built in Escherichia coli, which used auxotrophic complementation by expressing 4-aminobutyrate transaminase (GABA-T) that transfers the GABA amino group to pyruvate, hereby forming alanine. Consequently, the feasibility of developing a workflow based on co-culture with producer strains and a biosensor was tested. The three GABA producers were identified and the biosensors were encapsulated in nanoliter reactors (NLRs) as alginate beads in defined gut-like conditions. The E. coli growth factor-based biosensor was able to detect changes in GABA concentrations in liquid culture and under gut-like conditions. L. brevis and L. lactis were successfully encapsulated in the NLRs and showed growth under miniaturized intestinal conditions.
Operational prediction of solar flares using a transformer-based framework
Authors: Abduallah Yasser , Wang Jason T. L. , Wang Haimin , Xu Yan
Published: August 2023

Solar flares are explosions on the Sun. They happen when energy stored in magnetic fields around solar active regions (ARs) is suddenly released. Solar flares and accompanied coronal mass ejections are sources of space weather, which negatively affects a variety of technologies at or near Earth, ranging from blocking high-frequency radio waves used for radio communication to degrading power grid operations. Monitoring and providing early and accurate prediction of solar flares is therefore crucial for preparedness and disaster risk management. In this article, we present a transformer-based framework, named SolarFlareNet, for predicting whether an AR would produce a $$\gamma$$
γ
-class flare within the next 24 to 72 h. We consider three $$\gamma$$
γ
classes, namely the $$\ge$$
≥
M5.0 class, the $$\ge$$
≥
M class and the $$\ge$$
≥
C class, and build three transformers separately, each corresponding to a $$\gamma$$
γ
class. Each transformer is used to make predictions of its corresponding $$\gamma$$
γ
-class flares. The crux of our approach is to model data samples in an AR as time series and to use transformers to capture the temporal dynamics of the data samples. Each data sample consists of magnetic parameters taken from Space-weather HMI Active Region Patches (SHARP) and related data products. We survey flare events that occurred from May 2010 to December 2022 using the Geostationary Operational Environmental Satellite X-ray flare catalogs provided by the National Centers for Environmental Information (NCEI), and build a database of flares with identified ARs in the NCEI flare catalogs. This flare database is used to construct labels of the data samples suitable for machine learning. We further extend the deterministic approach to a calibration-based probabilistic forecasting method. The SolarFlareNet system is fully operational and is capable of making near real-time predictions of solar flares on the Web.
Clinical significance of oxidative stress markers as angioinvasion and metastasis indicators in papillary thyroid cancer
Authors: Buczyńska Angelika , Sidorkiewicz Iwona , Kościuszko Maria , Adamska Agnieszka , Siewko Katarzyna , Dzięcioł Janusz , Szumowski Piotr , Myśliwiec Janusz , Szelachowska Małgorzata , Popławska-Kita Anna , Krętowski Adam
Published: August 2023

Angioinvasion remains the important prognostic feature in papillary thyroid cancer (PTC) patients. Literature data indicates several markers that may be associated with oxidative stress and/or angioinvasion. Therefore, we assessed the utility of selected parameters in angioinvasion and metastasis screening in serum of PTC patients. Serum antioxidant capacity (TAC) and sirtuin 3 (SIRT3) levels were decreased (all p < 0.05) and both DNA/RNA oxidative stress damage products (DNA/RNA OSDP) and malondialdehyde (MDA) levels were increased in PTC patients with angioinvasion and metastasis (study group) when compared with PTC patients without these features (all p < 0.01). The highest screening utility in differentiation between angioinvasion and metastasis presence and absence in PTC patients was presented for DNA/RNA OSDP (AUC = 0.71), SIRT3 (AUC = 0.70), and TAC (AUC = 0.67) (all p < 0.05). Our study suggests that peripheral concentration of oxidative stress markers could be useful as angioinvasion and metastasis indicator in PTC patients.
Socioeconomic inequities of COVID-19 mortality in vulnerable Comunas of the City of Buenos Aires
Authors: Marconi Agustina M. , Castillo Salgado Carlos , Sarrouf Elena Beatriz , Zamora Rafael Jose , Irurzun Alejandra Maria , Islam Nazrul
Published: August 2023

During the COVID-19 pandemic, the gap in health inequities was exposed and increased, showing how different vulnerable groups were affected. Our aim was to examine the correlation between an area-based health inequity index and mortality due to COVID-19 in people 60 years old or above in the City of Buenos Aires in 2020. We developed a Health Inequity Composite Index (HICI), including six core indicators. Each indicator value per Comuna was first standardized to a Z-score. All six Z-scores were summed into a final composite Z-score to rank the Comunas from lowest to highest social inequities. Comunas from the northern part of the city had lower inequities whereas those in the south had higher levels of inequities. COVID-19 age-standardized mortality rate in people 60 years or above was higher in the Comunas from the south and lower in those from the north. Finally, we found a strong positive correlation (Rho = 0.83, p < 0.0001 CI95% = 0.65–0.99) between HICI and age-standardized mortality rates from COVID-19 in people 60 years or above. Our finding of a strong correlation between the levels of health inequity and mortality calls for a concerted effort in narrowing or eliminating existing inequities.
Sex difference and risk factors in burden of urogenital congenital anomalies from 1990 to 2019
Authors: Huang Xiaoyu , Tang Jianming , Chen Mao , Xiao Ya , Zhu Fangyi , Chen Liying , Tian Xiaoyu , Hong Li
Published: August 2023

Urogenital congenital anomalies (UCAs) is defined as “any live-birth with a urinary or genital condition” and affects millions of men and women worldwide. However, sex differences and related environmental risk factors in UCAs burden on a global scale have not been assessed. Using data from the Global Burden of Diseases, Injuries, and Risk Factors Study (GBD) 2019, we estimated prevalence, incidence, mortality and disability-adjusted life years (DALYs) of UCAs from 1990 to 2019 by sex, region, and socio-demographic Index (SDI) in 204 countries and territories. The disease burden of UCAs was also estimated attributable to each risk factor were estimated according to risk exposure. In 2019, UCAs caused 10,200 all-ages deaths (95% UI 7550–13,400). The combined global incidence rate was 8.38 per 1000 (95% UI 5.88–12.0) live births. The ASIR increased slightly, while the ASDR decreased from 1990 to 2019.The UCAs burden varies greatly depending on the development level and geographical location. The UCAs burden was significantly higher in men than in women, and the sex differences showed an enlarging trend. Health risks and issues, including pollution, child and maternal malnutrition, diet habits, unsafe sanitation and water source, were detected to be positively related to UCAs burden. Albeit the age-standardised prevalence, mortality, incidence, and DALYs of UCAs have decreased, they still cause a public health challenge worldwide. The high deaths and DALYs rates in low and low-middle SDI countries highlight the urgent need for improved preventive, diagnostic, and therapeutic measures. Global strategies for enhancing water safety, reducing pollution, and healthy diets are crucial steps in reducing the burden of UCAs.
Ultrasounds assisted one-pot oxidative desulfurization of model fuel using green synthesized aluminum terephthalate [MIL-53(Al)]
Authors: Metawea Rodaina , Farag Hassan A. , El-Ashtoukhy El-Sayed , El-latif Mona M. Abd , El-Sayed Eman M.
Published: August 2023

Oxidative desulfurization (ODS) is considered to be one of the most promising desulfurization processes as it is energy-efficient and requires mild operating conditions. In this study, a novel green synthesized Al- based metal–organic framework with high surface area has been synthesized hydrothermally using waste polyethylene terephthalate bottles (PET) as a source of terephthalic acid as an organic linker. The prepared Al based MOF have been characterized using Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), scanning electron microscope (SEM) and transmission electron microscopy (TEM). The catalytic activity of the prepared Al-MOF was evaluated in the oxidative desulfurization (ODS) of both modeled and real crude oil samples. The different operating parameters (temperature, time, catalyst dose, oxidant loading and sonication) on the ODS performance have been optimized. The optimal conditions for maximum removal of thiophene from modeled oil samples were found to be 30 min, 0.5 g of catalyst and 1:3 oil to oxidant ratio. Under the optimized conditions, sulfur removal in real oil samples obtained from Alexandria petroleum company was 90%. The results revealed that, the presented approach is credited to cost-effectiveness, environmental benignity, and ease of preparation, predicting great prospects for desulfurization of fuel oils on a commercial level.
Streptolysin S induces pronounced calcium-ion influx-dependent expression of immediate early genes encoding transcription factors
Authors: Yamada Takuya , Yamamori Yugo , Matsuda Nanami , Nagamune Hideaki , Ohkura Kazuto , Tomoyasu Toshifumi , Tabata Atsushi
Published: August 2023

Anginosus group streptococci (AGS) are opportunistic human pathogens of the oral cavity. The β-hemolytic subgroup of Streptococcus anginosus subsp. anginosus secretes streptolysin S (SLS) and exhibits not only hemolytic activity but also cytotoxicity toward cultured human cell lines. However, the detailed mechanism of action of SLS and the cellular responses of host cells have not yet been fully clarified. To determine the pathogenic potential of SLS-producing β-hemolytic S. anginosus subsp. anginosus, the SLS-dependent response induced in the human oral squamous cell carcinoma HSC-2 cells was investigated to determine the pathogenic potential of SLS-producing β-hemolytic S. anginosus subsp. anginosus. This study revealed that the Ca2+ influx and the expression of immediate early genes (IEGs) encoding transcription factors such as early growth responses (EGRs) and activator protein-1 (AP-1) were greatly increased in HSC-2 cells incubated with the culture supernatant of SLS-producing β-hemolytic S. anginosus subsp. anginosus. Moreover, this SLS-dependent increase in expression was significantly suppressed by Ca2+ chelation, except for jun. These results suggest that SLS caused Ca2+ influx into the cells following greatly enhanced expression of IEG-encoding transcription factors. The results of this study may help in understanding the pathogenicity of SLS-producing AGS.
Large cross-effect dynamic nuclear polarisation enhancements with kilowatt inverting chirped pulses at 94 GHz
Authors: Zhao Yujie , El Mkami Hassane , Hunter Robert I. , Casano Gilles , Ouari Olivier , Smith Graham M.
Published: August 2023

Dynamic nuclear polarisation (DNP) is a process that transfers electron spin polarisation to nuclei by applying resonant microwave radiation, and has been widely used to improve the sensitivity of nuclear magnetic resonance (NMR). Here we demonstrate new levels of performance for static cross-effect proton DNP using high peak power chirped inversion pulses at 94 GHz to create a strong polarisation gradient across the inhomogeneously broadened line of the mono-radical 4-amino TEMPO. Enhancements of up to 340 are achieved at an average power of a few hundred mW, with fast build-up times (3 s). Experiments are performed using a home-built wideband kW pulsed electron paramagnetic resonance (EPR) spectrometer operating at 94 GHz, integrated with an NMR detection system. Simultaneous DNP and EPR characterisation of other mono-radicals and biradicals, as a function of temperature, leads to additional insights into limiting relaxation mechanisms and give further motivation for the development of wideband pulsed amplifiers for DNP at higher frequencies.
Ion solvation as a predictor of lanthanide adsorption structures and energetics in alumina nanopores
Authors: Ilgen Anastasia G. , Kabengi Nadine , Smith Jacob G. , Sanchez Kadie M. M.
Published: August 2023

Adsorption reactions at solid-water interfaces define elemental fate and transport and enable contaminant clean-up, water purification, and chemical separations. For nanoparticles and nanopores, nanoconfinement may lead to unexpected and hard-to-predict products and energetics of adsorption, compared to analogous unconfined surfaces. Here we use X-ray absorption fine structure spectroscopy and operando flow microcalorimetry to determine nanoconfinement effects on the energetics and local coordination environment of trivalent lanthanides adsorbed on Al2O3 surfaces. We show that the nanoconfinement effects on adsorption become more pronounced as the hydration free energy, ΔGhydr, of a lanthanide decreases. Neodymium (Nd3+) has the least exothermic ΔGhydr (−3336 kJ·mol−1) and forms mostly outer-sphere complexes on unconfined Al2O3 surfaces but shifts to inner-sphere complexes within the 4 nm Al2O3 pores. Lutetium (Lu3+) has the most exothermic ΔGhydr (−3589 kJ·mol−1) and forms inner-sphere adsorption complexes regardless of whether Al2O3 surfaces are nanoconfined. Importantly, the energetics of adsorption is exothermic in nanopores only, and becomes endothermic with increasing surface coverage. Changes to the energetics and products of adsorption in nanopores are ion-specific, even within chemically similar trivalent lanthanide series, and can be predicted by considering the hydration energies of adsorbing ions.
Widespread exposure to altered fire regimes under 2 °C warming is projected to transform conifer forests of the Western United States
Authors: Hoecker Tyler J. , Parks Sean A. , Krosby Meade , Dobrowski Solomon Z.
Published: August 2023

Changes in wildfire frequency and severity are altering conifer forests and pose threats to biodiversity and natural climate solutions. Where and when feedbacks between vegetation and fire could mediate forest transformation are unresolved. Here, for the western United States, we used climate analogs to measure exposure to fire-regime change; quantified the direction and spatial distribution of changes in burn severity; and intersected exposure with fire-resistance trait data. We measured exposure as multivariate dissimilarities between contemporary distributions of fire frequency, burn severity, and vegetation productivity and distributions supported by a 2 °C-warmer climate. We project exposure to fire-regime change across 65% of western US conifer forests and mean burn severity to ultimately decline across 63% because of feedbacks with forest productivity and fire frequency. We find that forests occupying disparate portions of climate space are vulnerable to projected fire-regime changes. Forests may adapt to future disturbance regimes, but trajectories remain uncertain.
Assessing the impact of the 2018 Changchun Changsheng vaccine incident on childhood vaccination in China
Authors: Hou Zhiyuan , Lai Xiaozhen , Liu Yang , Jit Mark , Larson Heidi J. , Fang Hai
Published: August 2023

Background

The 2018 Changchun Changsheng vaccine incident is an emergent public health event in China with reports of DTaP vaccines with compromised efficacy. This study aimed to estimate the impact of the vaccine incident on real-world vaccination behaviors in China.

Methods

A cross-sectional survey was conducted in ten provinces in 2019. Vaccination records were collected from 5294 children aged 6-59 months, with information on 75,579 vaccine doses for seven National Immunization Program (NIP) vaccines and two non-NIP vaccines received from 2014 to 2019. Chi-square test, interrupted time series, and logistic regression were used to evaluate the impacts of vaccine incident on vaccination delay, measured as the proportion of delayed doses out of total doses in schedule.

Results

Here we show significant increases in doses delayed ≤ 3 months (19.12% to 22.51%, p = 0.000) and > 3 months (7.17% to 11.82%, p = 0.000) for DTaP vaccine after the incident. By scaling nationally, there will be extra 2.1 million doses delayed ≤ 3 months and 2.8 million doses delayed > 3 months in the year following this incident. More guardians choose expensive private-market substitutes containing DTaP elements over government-funded DTaP vaccines. Controlling for socio-demographic factors, doses scheduled after the incident have higher odds of delays for DTaP vaccine (OR: 3.49, 95% CI: 3.08–3.96) and other NIP vaccines (OR: 2.76, 95% CI: 2.55–2.99), but not for non-NIP vaccines.

Conclusions

The observed delays in the incident-involved DTaP vaccine immunization reflect the negative effects of the vaccine incident on vaccination behaviors under the NIP. However, its effects seem minimal for non-NIP vaccines.
Highly resistant and sensitive colorimetric immunochromatographic assay for sibutramine (SBT) illegally adulterated into diet food based on PDA/AuNP labelling
Authors: Zhao Yun , Huang Sijie , Chao Mengjia , Wang Yulong , Liu Pengyan , Li Pan , Fang Xuechen , Routledge Michael N. , Peng Chifang , Zhang Cunzheng
Published: August 2023

Polydopamine coated AuNPs (PDA/AuNPs) with controlled shell thickness and packing density are synthesized and conjugated to mAb, which demonstrate high tolerance to salt and good stability in a wide pH range and improve the sensitivity of ICA.
An ultrasensitive photo-driven self-powered aptasensor for microcystin-RR assay based on ZnIn2S4/Ti3C2 MXenes integrated with a matching capacitor for multiple signal amplification
Authors: Sun Jun , Zhu Rongquan , Du Xiaojiao , Zhang Bing , Zheng Min , Ji Xingyu , Geng Long
Published: August 2023

A photo-driven self-powered aptasensor based on MXenes and a matching capacitor that induced multiple signal amplification was constructed for the ultrasensitive detection of microcystin-RR.
Charged chiral derivatization for enantioselective imaging of d-,l-2-hydroxyglutaric acid using ion mobility spectrometry/mass spectrometry
Authors: Sugiyama Eiji , Nishiya Yuki , Yamashita Kenji , Hirokawa Ryo , Iinuma Yoshiteru , Nirasawa Takashi , Mizuno Hajime , Hamashima Yoshitaka , Todoroki Kenichiro
Published: August 2023

A newly synthesized charged chiral tag-enabled enantioselective imaging of d- and l-2-hydroxyglutaric acid, which are independently associated with the regulation of DNA methylation, using MALDI/ion mobility spectrometry/mass spectrometry.
Coarse-grained versus fully atomistic machine learning for zeolitic imidazolate frameworks
Authors: Faure Beaulieu Zoé , Nicholas Thomas C. , Gardner John L. A. , Goodwin Andrew L. , Deringer Volker L.
Published: August 2023

We use atomistic and coarse-grained machine-learning models to address a long-standing question: to what extent are ZIFs analogous to inorganic AB2 phases?
Thiol-epoxy ‘click’ chemistry: a focus on molecular attributes in the context of polymer chemistry
Authors: Khan Anzar
Published: August 2023

The research area of thiol-epoxy 'click' chemistry in the cotext of polymer chemistry is reviewed.
Sterically demanding binaphthol-based chiral diboranes for metal-free and isotactic poly(propylene oxide)
Authors: Sirin-Sariaslan Ayla , Naumann Stefan
Published: August 2023

Chiral diborane catalysts based on 3,3′-disubstituted BINOL-backbones, including racemic mixtures thereof, deliver isotactic, semi-crystalline poly(propylene oxide).
Cyclo-E5-bridged trinuclear triple-decker complexes (E = P, As) containing a triply-bonded Mo2 unit and their isomerisation
Authors: Lee Meng-Wei , Balázs Gábor , Reichl Stephan , Zimmermann Lisa , Scheer Manfred , Tsai Yi-Chou
Published: August 2023

The trinuclear species Cp*Fe(μ3,η5:2:2-P5)Mo2[μ,κ2-PhB(N-2,6-iPr2C6H3)2]2 readily isomerises at ambient temperature and its core motif is transformed into a cubane-like FeMo2P5 fragment.
Catalytic metal-nucleotide coordinative cytoskeleton on algae cell towards photosynthetic hydrogen production under air
Authors: Xu Zhijun , Wang Ruifang , Li Baoyuan , Zhao Chunyu , Liu Xiaoman , Huang Xin
Published: August 2023

An Fe-GMP nanoparticle shell with ascorbate oxidase-like activity is constructed on the surface of algae, which can catalyze the reaction of ascorbate oxidation and form an anaerobic environment around the cell surface that allows sustainable photohydrogen production for over 1 month.
Stable deep-blue FAPbBr3 quantum dots facilitated by amorphous metal halide matrices
Authors: Shen Wei , Qiu Yue , Jiang Jiayu , Chen Zhihua , He Yanxing , Cui Hao , Liu Lihui , Cheng Gang , Aleshin Andrey N. , Chen Shufen
Published: August 2023

Matrix structure is employed to synthesize stable deep blue FAPbBr3 quantum dot solid films exhibiting good structural and optical stability even after 245 day storage.
Synthesis and up-to-date applications of 2D microporous g-C3N4 nanomaterials for sustainable development
Authors: Wang Yuanyuan , Zhong Suyue , Niu Zhenhua , Dai Yangyang , Li Jian
Published: August 2023

Synthesis and application of 2D microporous g-C3N4 nanomaterials for the sustainable development.
Active control of molecular stacking types in a congeneric library of dihalogenated salicylideneaniline crystals and their solid solutions
Authors: Yoshikawa Isao , Zhang Zaixiang , Suzuki Masahiro , Ikedo Hana , Yin Qiuxiang , Houjou Hirohiko
Published: August 2023

A series of dihalogenated Schiff base compounds and their solid solutions were found crystallized in three polytypes, which were mutually convertible accordingly to the chlorine/bromine composition.
Single-crystal growth of layered metallic materials of TiTe2 based on a polytelluride flux method
Authors: Feng Xiaojing , Li Zhiqi , Chen Guangda , Yue Haoyu , Gao Yan , Zhang Xiankun , Guo Zhongnan , Yuan Wenxia
Published: August 2023

TiTe2 single crystals were grown via a polytelluride flux method, which show a metallic behavior and low work function.
Preferred surface orientation for CO oxidation on SnO2 surfaces
Authors: Kerrami Zineb , Sibari Anass , Benaissa Mohammed , Kara Abdelkader
Published: August 2023

Comparative study on the oxidation mechanism of CO gas molecules on SnO2 (110), (101), and (100) surfaces.
On the impact of adsorbed gas molecules on the anisotropic electro-optical properties of β12-borophene
Authors: Hieu Nguyen N. , Nguyen Chuong V. , Phuc Huynh V. , Hoi Bui D.
Published: August 2023

We theoretically study the role of adsorbed gas molecules on the electronic and optical properties of monolayer β12-borophene with {a,b,c,d,e} atoms in its unit cell.
Theoretical investigation of solvent and oxidation/deprotonation effects on the electronic structure of a mononuclear Ru-aqua-polypyridine complex in aqueous solution
Authors: Franco Leandro Rezende , Toledo Kalil Cristhian Figueiredo , Matias Tiago Araujo , Araujo C. Moyses , Araki Koiti , Coutinho Kaline
Published: August 2023

Ru-aqua complex in water, showcasing Ru atom, coordinated water, and hydrogen bonds on left; UV-Vis spectrum and comparison to experiment on right. QM/MM approach emphasized.
Electronic and structural properties of mixed-cation hybrid perovskites studied using an efficient spin–orbit included DFT-1/2 approach
Authors: Moaddeli Mohammad , Kanani Mansour , Grünebohm Anna
Published: August 2023

Fundamental understanding and optimization of the emerging mixed organic–inorganic hybrid perovskites for solar cells require multiscale modeling starting from ab initio quantum mechanics methods.
Binding of synthetic nanobodies to the SARS-CoV-2 receptor-binding domain: the importance of salt bridges
Authors: Shen Hujun , Yang Hengxiu
Published: August 2023

The salt bridges between RBD and synthetic nanobodies are crucial for binding synthetic nanobodies to RBD. The binding of nanobodies to RBD or its mutants can be improved by increasing the electrostatic attraction between them (especially the formation of salt bridges).
Confinement-enhanced Li+ ion dynamics in an ionic liquid-based electrolyte in porous material
Authors: Hessling Janis , Lange Martin , Schönhoff Monika
Published: August 2023

Li+ dynamics of Li-salt in Ionic Liquid electrolytes is enhanced in MOF nanopores, as anion-surface interactions compete with Li+-anion clustering.
Porous 3D columnar-sphere of NiO nanomaterials synthesized for supercapacitors via hydrothermal route: impact of thiourea concentration
Authors: Jadhav Amar L. , Jadhav Sharad L. , Mandlekar Bhalchandra K. , Kadam Anamika V.
Published: August 2023

Charge storage using Th–NiO (thiourea–nickel oxide) nanomaterials in hybrid supercapacitors is an exciting and promising avenue of research in the field of energy storage.
Structural stability and electronic and mechanical properties of nitrogen- and boron-doped fluorinated diamane
Authors: Gao Lilin , Liu Yaning , Liang Yaqi , Gao Nan , Liu Junsong , Li Hongdong
Published: August 2023

The doping of B is beneficial to the formation of F-diamane.
A beginners guide to understanding the mechanisms of photochemical reactions: things you should know if light is one of your reagents
Authors: Scaiano Juan C.
Published: August 2023

The increasing popularity of applied photochemistry has changed the composition of the practitioners of photochemistry, from traditional specialists, to users whose expertise lies elsewhere, yet they find light as a useful and powerful reagent.
Metal–metal bonded pentamolybdate hybrids as electron storage materials
Authors: Cao Meng , Zi Jie , Sang Ruili , Xu Li
Published: August 2023

Hybrid-POM1/2 with 3D/2D supramolecular structure exhibit a high electrical conductivity due to the electron-rich structure and sliped π stacking interaction, hence excellent electrochemical performance as cathode materials.
P-doping boosting electronic properties and ionic kinetics of MnV2O6 for high-performance lithium-ion batteries
Authors: Wu Zheng , Zhang Lang , Peng Sui , Yi Jianhong , Fang Dong
Published: August 2023

P doping to the V-site of MnV2O6 enhancing the Li+ storage ability.
Towards a greener synthesis of dianhydrohexitol esters
Authors: Städtke Katrin , Göpfert Andreas W. , Inayat Alexandra
Published: August 2023

Isosorbide and isomannide have been esterified with short-chain acids via two different esterification routes. The obtained reaction data were applied for a comparative life cycle assessment to identify starting points for further ecological improvement.
Integrated recycling of valuable elements from spent LiFePO4 batteries: a green closed-loop process
Authors: Zhou Huixiang , Zhang Yun , Li Liqing , Cao Zhanfang
Published: August 2023

An efficient closed-loop process for the integrated recovery of spent LiFePO4 batteries using natural organic acids and hydrogen peroxide.
Reversal of methanation-oriented to RWGS-oriented Ni/SiO2 catalysts by the exsolution of Ni2+ confined in silicalite-1
Authors: Chen Chia-Hung , Chen Hong-Kai , Huang Wei-Hsiang , Chen Chi-Liang , Choojun Kittisak , Sooknoi Tawan , Tian Hong-Kang , Lin Yu-Chuan
Published: August 2023

Ni/SiO2-based catalysts derived from the reduction of silicalite-1-encapsulated, ligand-protected Ni2+ was found to be effective in the selective hydrogenation of CO2 to CO via the reverse water-gas shift (RWGS).
Continuous-flow macromolecular sieving in slanted nanofilter array: stochastic model and coupling effect of electrostatic and steric hindrance
Authors: Ko Sung Hee , Park Pyeong Jun , Han Jongyoon
Published: August 2023

This paper elucidates the characteristics of macromolecule dynamics in a two-dimensional slanted nanofilter array (SNA) using DNA as a model molecule, a closed-form analytical solution and systematical experiments.
Microfluidic organotypic device to test intestinal mucosal barrier permeability ex vivo
Authors: Cherwin Amanda E. , Templeton Hayley N. , Ehrlich Alexis T. , Patlin Brielle H. , Henry Charles S. , Tobet Stuart A.
Published: August 2023

This study expands the utilization of an ex vivo dual flow microfluidic device to create a model of leaky gut using bacterial collagenase.
Electrocatalytic study of the hydrogen evolution reaction on MoS2/BP and MoSSe/BP in acidic media
Authors: Singh Arunima , Jain Manjari , Bhumla Preeti , Bhattacharya Saswata
Published: August 2023

Molecular hydrogen (H2) production by the electrocatalytic hydrogen evolution reaction (HER) on van der Waals heterostructure.
π–π interactions modulate charge transport in peptide-based frameworks
Authors: Su Liwen , Zhang Yongkang , Qi Pan , Liang Han , Wang Huili , Guo Cunlan
Published: August 2023

The charge transport via peptide junctions has been fine-tuned by intramolecular π–π interactions. Such a deep understanding will guide the design of future protein-based electronic devices.
Intense NIR absorbing porphyrin based dyes with BODIPY as the acceptor
Authors: Bania Jyotsna , Sahoo Sipra S. , Kishore M. V. Nanda , Panda Pradeepta K.
Published: August 2023

Two unprecedented intense NIR absorbing porphyrin-based dyes with BODIPY as the acceptor have been synthesized with panchromatic absorption which may find application in DSSCs.
Molecular engineering of methoxy-substituted terthienyl core unit based hole transport materials for perovskite solar cells
Authors: Ding Xingdong , Zhou Xiaowen , Wang Haoxin , Zhai Mengde , Xia Ziyang , Liu Licheng , Tian Yi , Chen Cheng , Cheng Ming
Published: August 2023

The methoxy-substituted terthienyl (DTP) core structure was formed by introducing a methoxy-group into a terthienyl unit, which can optimize the HOMO energy level alignment, increase hole mobility and improve film forming properties.
Aggregation induced emission and reversible mechanofluorochromism active carbazole–anthracene conjugated cyanostilbenes with different terminal substitutions
Authors: A. Afrin , P. Chinna Ayya Swamy
Published: August 2023

Three novel carbazole–anthracene–cyanostilbene based D–A conjugates were designed and synthesized with slight structural modification of the acceptor unit to understand the effect of the change of the optical properties.
Optimization by central composite design (CCD)-response surface methodology (RSM) of the highly selective molecularly imprinted Ni and F co-doped TiO2 photocatalyst for photocatalytic degradation of bisoprolol
Authors: Asadbeigi Nasim , Givianrad Mohammad Hadi , Azar Parviz Aberoomand , Saber-Tehrani Mohammad
Published: August 2023

In this study, photocatalytic degradation of bisoprolol in aqueous solution, employing high selective synthesized molecularly imprinted Ni–F–TiO2 has been optimized by CCD-RSM under both LED lamps and sunlight.
Single-phase excitation-wavelength-independent nitrogen doped graphene quantum dots for the fabrication of white light-emitting diodes (WLEDs)
Authors: Xu Yue , Liu Lubin , Xu Miaojun , Feng Wei , Wang Lili , Shan Xiaobiao
Published: August 2023

This research has developed single-phase solid-state white light N:GQDs, which not only replace the expensive and non-renewable rare earth resources, but also open up a new way for single-phase carbon-based quantum dots to realize WLED.