bluuebunny/crossref_metadata_2025 huggingface dataset:
A transcriptomic taxonomy of mouse brain-wide spinal projecting neurons
Authors: Winter Carla C. , Jacobi Anne , Su Junfeng , Chung Leeyup , van Velthoven Cindy T. J. , Yao Zizhen , Lee Changkyu , Zhang Zicong , Yu Shuguang , Gao Kun , Duque Salazar Geraldine , Kegeles Evgenii , Zhang Yu , Tomihiro Makenzie C. , Zhang Yiming , Yang Zhiyun , Zhu Junjie , Tang Jing , Song Xuan , Donahue Ryan J. , Wang Qing , McMillen Delissa , Kunst Michael , Wang Ning , Smith Kimberly A. , Romero Gabriel E. , Frank Michelle M. , Krol Alexandra , Kawaguchi Riki , Geschwind Daniel H. , Feng Guoping , Goodrich Lisa V. , Liu Yuanyuan , Tasic Bosiljka , Zeng Hongkui , He Zhigang
Published: December 2023

The brain controls nearly all bodily functions via spinal projecting neurons (SPNs) that carry command signals from the brain to the spinal cord. However, a comprehensive molecular characterization of brain-wide SPNs is still lacking. Here we transcriptionally profiled a total of 65,002 SPNs, identified 76 region-specific SPN types, and mapped these types into a companion atlas of the whole mouse brain1. This taxonomy reveals a three-component organization of SPNs: (1) molecularly homogeneous excitatory SPNs from the cortex, red nucleus and cerebellum with somatotopic spinal terminations suitable for point-to-point communication; (2) heterogeneous populations in the reticular formation with broad spinal termination patterns, suitable for relaying commands related to the activities of the entire spinal cord; and (3) modulatory neurons expressing slow-acting neurotransmitters and/or neuropeptides in the hypothalamus, midbrain and reticular formation for ‘gain setting’ of brain–spinal signals. In addition, this atlas revealed a LIM homeobox transcription factor code that parcellates the reticulospinal neurons into five molecularly distinct and spatially segregated populations. Finally, we found transcriptional signatures of a subset of SPNs with large soma size and correlated these with fast-firing electrophysiological properties. Together, this study establishes a comprehensive taxonomy of brain-wide SPNs and provides insight into the functional organization of SPNs in mediating brain control of bodily functions.
Single-cell analysis of chromatin accessibility in the adult mouse brain
Authors: Zu Songpeng , Li Yang Eric , Wang Kangli , Armand Ethan J. , Mamde Sainath , Amaral Maria Luisa , Wang Yuelai , Chu Andre , Xie Yang , Miller Michael , Xu Jie , Wang Zhaoning , Zhang Kai , Jia Bojing , Hou Xiaomeng , Lin Lin , Yang Qian , Lee Seoyeon , Li Bin , Kuan Samantha , Liu Hanqing , Zhou Jingtian , Pinto-Duarte Antonio , Lucero Jacinta , Osteen Julia , Nunn Michael , Smith Kimberly A. , Tasic Bosiljka , Yao Zizhen , Zeng Hongkui , Wang Zihan , Shang Jingbo , Behrens M. Margarita , Ecker Joseph R. , Wang Allen , Preissl Sebastian , Ren Bing
Published: December 2023

Recent advances in single-cell technologies have led to the discovery of thousands of brain cell types; however, our understanding of the gene regulatory programs in these cell types is far from complete1–4. Here we report a comprehensive atlas of candidate cis-regulatory DNA elements (cCREs) in the adult mouse brain, generated by analysing chromatin accessibility in 2.3 million individual brain cells from 117 anatomical dissections. The atlas includes approximately 1 million cCREs and their chromatin accessibility across 1,482 distinct brain cell populations, adding over 446,000 cCREs to the most recent such annotation in the mouse genome. The mouse brain cCREs are moderately conserved in the human brain. The mouse-specific cCREs—specifically, those identified from a subset of cortical excitatory neurons—are strongly enriched for transposable elements, suggesting a potential role for transposable elements in the emergence of new regulatory programs and neuronal diversity. Finally, we infer the gene regulatory networks in over 260 subclasses of mouse brain cells and develop deep-learning models to predict the activities of gene regulatory elements in different brain cell types from the DNA sequence alone. Our results provide a resource for the analysis of cell-type-specific gene regulation programs in both mouse and human brains.
Biophosphorescence in fluorescent millipedes (Diplopoda: Xystodesmidae) and its relationships with bioluminescence
Authors: Viviani Vadim R.
Published: December 2023

Three types of luminescence have been reported in living organisms: bioluminescence (BL), ultraweak chemiluminescence and biofluorescence (FL). In millipedes, both BL and FL have been reported in Motyxia sequoiae and related Xystodesmidae species. Noteworthy, when walking at night with a UV lantern at the Biological Station of Highlands, I found three blue-fluorescent millipedes (Deltotaria brimleii, Deltotoria sp and Euryus orestes) that also displayed phosphorescence after turning off the UV source. The phosphorescence of the cuticle was in the green region (λmax = 525 nm). The phosphorescence remained associated with cuticle and pellets, but frozen fluorescent supernatants, also displayed phosphorescence. The fluorescent compounds extracted from the cuticles in water and methanol and separated by TLC, displayed fluorescence spectra similar to that of 6-pteridine carboxylic acid. In contrast to Motyxia sequoiae cuticle extracts, no bioluminescence was found in Deltatoria and Euryus extracts  in the presence of MgATP, but weak green chemiluminescence was detected with H2O2 and superoxide. The spectral overlapping of phosphorescence of these millipedes with the bioluminescence of Motyxia (~ 507 nm) and the intimate association of both types of luminescence with the cuticles, raises the possibility that bioluminescence in Motyxia may arise from chemiluminescence reactions preferentially generating triplet excited states instead of singlet states.
An inventory of human light exposure behaviour
Authors: Siraji Mushfiqul Anwar , Lazar Rafael Robert , van Duijnhoven Juliëtte , Schlangen Luc J. M. , Haque Shamsul , Kalavally Vineetha , Vetter Céline , Glickman Gena L. , Smolders Karin C. H. J. , Spitschan Manuel
Published: December 2023

Light exposure is an essential driver of health and well-being, and individual behaviours during rest and activity modulate physiologically relevant aspects of light exposure. Further understanding the behaviours that influence individual photic exposure patterns may provide insight into the volitional contributions to the physiological effects of light and guide behavioural points of intervention. Here, we present a novel, self-reported and psychometrically validated inventory to capture light exposure-related behaviour, the Light Exposure Behaviour Assessment (LEBA). An expert panel prepared the initial 48-item pool spanning different light exposure-related behaviours. Responses, consisting of rating the frequency of engaging in the per-item behaviour on a five-point Likert-type scale, were collected in an online survey yielding responses from a geographically unconstrained sample (690 completed responses, 74 countries, 28 time zones). The exploratory factor analysis (EFA) on an initial subsample (n = 428) rendered a five-factor solution with 25 items (wearing blue light filters, spending time outdoors, using a phone and smartwatch in bed, using light before bedtime, using light in the morning and during daytime). In a confirmatory factor analysis (CFA) performed on an independent subset of participants (n = 262), we removed two additional items to attain the best fit for the five-factor solution (CFI = 0.95, TLI = 0.95, RMSEA = 0.06). The internal consistency reliability coefficient for the total instrument yielded McDonald’s Omega = 0.68. Measurement model invariance analysis between native and non-native English speakers showed our model attained the highest level of invariance (residual invariance CFI = 0.95, TLI = 0.95, RMSEA = 0.05). Lastly, a short form of the LEBA (n = 18 items) was developed using Item Response Theory on the complete sample (n = 690). The psychometric properties of the LEBA indicate the usability for measuring light exposure-related behaviours. The instrument may offer a scalable solution to characterise behaviours that influence individual photic exposure patterns in remote samples. The LEBA inventory is available under the open-access CC-BY license. Instrument webpage:https://leba-instrument.org/GitHub repository containing this manuscript:https://github.com/leba-instrument/leba-manuscript.
Accurate characterization of complex Bloch modes in optical chain waveguides using real-valued computations
Authors: Ghahremani Maryam , Shahabadi Mahmoud
Published: December 2023

This research presents a highly accurate and easy-to-implement method to characterize the complex Bloch modes propagating along optical chain waveguides with three-dimensional (3D) layered geometries and dispersive negative-epsilon material compositions. The technique combines commercial EM solver results with analytical post-processing to avoid iterative complex root estimation on the complex plane. The proposed methodology is based on the real-valued computations that yield the complex Bloch wavevector with superior accuracy even when both radiation and material losses are present. In addition, we introduce a single unit-cell technique to provide the possibility of dense meshing of 3D geometries when available computational resources are limited. To verify our results, two different plasmonic and dielectric case studies are discussed. The obtained results agree well with numerical and experimental results from the literature. Due to its generality, robustness, and high accuracy, the method is beneficial for studying a large variety of waveguide-based nanophotonic components.
Benchmarking DNA isolation methods for marine metagenomics
Authors: Demkina Alina , Slonova Darya , Mamontov Viktor , Konovalova Olga , Yurikova Daria , Rogozhin Vladimir , Belova Vera , Korostin Dmitriy , Sutormin Dmitry , Severinov Konstantin , Isaev Artem
Published: December 2023

Metagenomics is a powerful tool to study marine microbial communities. However, obtaining high-quality environmental DNA suitable for downstream sequencing applications is a challenging task. The quality and quantity of isolated DNA heavily depend on the choice of purification procedure and the type of sample. Selection of an appropriate DNA isolation method for a new type of material often entails a lengthy trial and error process. Further, each DNA purification approach introduces biases and thus affects the composition of the studied community. To account for these problems and biases, we systematically investigated efficiency of DNA purification from three types of samples (water, sea sediment, and digestive tract of a model invertebrate Magallana gigas) with eight commercially available DNA isolation kits. For each kit-sample combination we measured the quantity of purified DNA, extent of DNA fragmentation, the presence of PCR-inhibiting contaminants, admixture of eukaryotic DNA, alpha-diversity, and reproducibility of the resulting community composition based on 16S rRNA amplicons sequencing. Additionally, we determined a “kitome”, e.g., a set of contaminating taxa inherent for each type of purification kit used. The resulting matrix of evaluated parameters allows one to select the best DNA purification procedure for a given type of sample.
Home-based arm cycling exercise improves trunk control in persons with incomplete spinal cord injury: an observational study
Authors: van Helden Joeri F. L. , Alexander Emma , Cabral Hélio V. , Strutton Paul H. , Martinez-Valdes Eduardo , Falla Deborah , Chowdhury Joy Roy , Chiou Shin-Yi
Published: December 2023

Arm cycling is used for cardiorespiratory rehabilitation but its therapeutic effects on the neural control of the trunk after spinal cord injury (SCI) remain unclear. We investigated the effects of single session of arm cycling on corticospinal excitability, and the feasibility of home-based arm cycling exercise training on volitional control of the erector spinae (ES) in individuals with incomplete SCI. Using transcranial magnetic stimulation, we assessed motor evoked potentials (MEPs) in the ES before and after 30 min of arm cycling in 15 individuals with SCI and 15 able-bodied controls (Experiment 1). Both groups showed increased ES MEP size after the arm cycling. The participants with SCI subsequently underwent a 6-week home-based arm cycling exercise training (Experiment 2). MEP amplitudes and activity of the ES, and movements of the trunk during reaching, self-initiated rapid shoulder flexion, and predicted external perturbation tasks were measured. After the training, individuals with SCI reached further and improved trajectory of the trunk during the rapid shoulder flexion task, accompanied by increased ES activity and MEP amplitudes. Exercise adherence was excellent. We demonstrate preserved corticospinal drive after a single arm cycling session and the effects of home-based arm cycling exercise training on trunk function in individuals with SCI.
Forest age estimation in northern Arkhangelsk region based on machine learning pipeline on Sentinel-2 and auxiliary data
Authors: Smolina Alina , Illarionova Svetlana , Shadrin Dmitrii , Kedrov Alexander , Burnaev Evgeny
Published: December 2023

Tree age is one of the key characteristics of a forest, along with tree species and height. It affects management decisions of forest owners and allows researchers to analyze environmental characteristics in support of sustainable development. Although forest age is of primary significance, it can be unknown for remote areas and large territories. Currently, remote sensing (RS) data supports rapid information gathering for wide territories. To automate RS data processing and estimate forest characteristics, machine learning (ML) approaches are applied. Although there are different data sources that can be used as features in ML models, there is no unified strategy on how to prepare a dataset and define a training task to estimate forest age. Therefore, in this work, we aim to conduct a comprehensive study on forest age estimation using remote sensing observations of the Sentinel-2 satellite and two ML-based approaches for forestry inventory data, namely stand-based and pixel-based. We chose the CatBoost algorithm to assess these two approaches. To establish the robustness of the pipeline, an in-depth analysis is conducted, embracing diverse scenarios incorporating dominant species information, tree height, Digital Elevation Model (DEM), and vegetation indices. We performed experiments on forests in the northern Arkhangelsk region and obtained the best Mean Absolute Error (MAE) result of 7 years in the case of the stand-based approach and 6 years in the case of the pixel-based approach. These results are achieved for all available input data such as spectral satellites bands, vegetation indices, and auxiliary forest characteristics (dominant species and height). However, when only spectral bands are used, the MAE metric is the same both for per-pixel and per-stand approaches and equals 11 years. It was also shown that, despite high correlation between forest age and height, only height can not be used for accurate age estimation: the MAE increases to 18 and 26 years for per-pixel and per-stand approaches, respectively. The conducted study might be useful for further investigation of forest ecosystems through remote sensing observations.
Predicting acute brain lesions on magnetic resonance imaging in acute carbon monoxide poisoning: a multicenter prospective observational study
Authors: Yoo Kyung Hun , Kang Hyunggoo , Oh Jaehoon , Lim Tae Ho , Cho Yongil , Lee Juncheol , Lee Sang Hwan , Jung Seungkyo , Kim Won Young , Sohn Chang Hwan , Ko Byuk Sung
Published: December 2023

An acute brain lesion (ABL) identified by brain magnetic resonance imaging (MRI) after acute carbon monoxide (CO) poisoning is a strong prognostic factor for the development of delayed neuropsychiatric syndrome (DNS). This study aimed to identify predictors of ABLs on MRI in patients with acute CO poisoning. This was a multicenter prospective registry-based observational study conducted at two tertiary hospitals. A total of 1,034 patients were included. Multivariable logistic regression analysis showed that loss of consciousness (LOC) (adjusted odds ratio [aOR] 2.68, 95% Confidence Interval [CI]: 1.49–5.06), Glasgow Coma Scale (GCS) score < 9 (aOR 2.41, 95% CI: 1.49–3.91), troponin-I (TnI) (aOR 1.22, 95% CI: 1.08–1.41), CO exposure duration (aOR 1.09, 95% CI: 1.05–1.13), and white blood cell (WBC) (aOR 1.05, 95% CI: 1.01–1.09) were independent predictors of ABLs on MRI. LOC, GCS score, TnI, CO exposure duration, and WBC count can be useful predictors of ABLs on MRI in patients with acute CO poisoning, helping clinicians decide the need for an MRI scan or transfer the patient to an appropriate institution for MRI or hyperbaric oxygen therapy.
Effect of coherent breathing on mental health and wellbeing: a randomised placebo-controlled trial
Authors: Fincham Guy W. , Strauss Clara , Cavanagh Kate
Published: December 2023

Breathwork may offer simple tools for stress resilience. We conducted the largest parallel randomised-controlled trial on breathwork to date (NCT05676658) wherein 400 participants on the research platform Prolific were randomised, in blocks of 2 via remote software, to coherent breathing at ~ 5.5 breaths/min or a matched attention-placebo at 12 breaths/min, for ~ 10 min/day over 4 weeks. Participants were blinded to their allocated interventions, both of which were paced with equal inhalation:exhalation ratios. There were no differences on credibility and expectancy of benefit between conditions. At the primary timepoint post-intervention for the primary outcome subjective stress, there was no significant group by time interaction (F(1,377) = 0.089, p = 0.765, ηp2 < 0.001) nor main effect of group (F = 0.002, p = 0.961, ηp2 < 0.001), however there was a significant main effect of time (F = 72.1, p < 0.001, ηp2 = 0.161). Similar results were found at 1-month follow-up for stress and for secondary outcomes of anxiety, depression and wellbeing. There were overall improvements on these mental health and wellbeing outcomes from baseline to post-intervention and follow-up across both groups, yet the magnitude of this improvement was not different between arms. Accordingly, we found no measurable effect of coherent breathing over and above a well-designed breathwork placebo at improving mental health and wellbeing. Methodological considerations and recommendations for robust future research are discussed. Funder: Sasakawa Young Leaders Fellowship Fund, Tokyo, Japan.
Daily breath-based mindfulness exercises in a randomized controlled trial improve primary school children’s performance in arithmetic
Authors: Voltmer Katharina , Hondrich Finja , von Salisch Maria
Published: December 2023

Mindfulness-based interventions (MBIs) have been shown to improve children’s academic achievements. Because MBIs include different exercises (possibly with differential effects), the teacher-led Breathing Break Intervention (BBI) was developed which focuses exclusively on breathing exercises and body awareness. The short daily breathing practices of BBI were evaluated in terms of their effects on children’s performance in mathematics. In a randomized controlled trial, N = 140 third and fourth graders (49% female) either received BBI (IG, n = 81) or participated in an active control group (ACG, n = 59). Students took a standardized arithmetic test and teachers rated their mathematics performance before (T1) and after (T2) the nine weeks of BBI, and in a follow-up five months later (T3). A mixed multilevel model with a quadratic term of time indicated a significant interaction effect between group and time on the arithmetic test after controlling for working memory updating and parental educational attainment. IG children did not show a steeper linear increase but differed significantly from ACG children in their trajectory of arithmetic performance. At T3, IG children outperformed ACG children. A multilevel ordinal logistic regression of teachers’ ratings of students’ mathematics performance revealed no significant differences between IG and ACG. Results suggest that daily breathing exercises in primary school classrooms contribute to enhancing children’s performance in arithmetic.

Preregistration: The study was preregistered at aspredicted.org (#44925).
Harnessing ChatGPT and GPT-4 for evaluating the rheumatology questions of the Spanish access exam to specialized medical training
Authors: Madrid-García Alfredo , Rosales-Rosado Zulema , Freites-Nuñez Dalifer , Pérez-Sancristóbal Inés , Pato-Cour Esperanza , Plasencia-Rodríguez Chamaida , Cabeza-Osorio Luis , Abasolo-Alcázar Lydia , León-Mateos Leticia , Fernández-Gutiérrez Benjamín , Rodríguez-Rodríguez Luis
Published: December 2023

The emergence of large language models (LLM) with remarkable performance such as ChatGPT and GPT-4, has led to an unprecedented uptake in the population. One of their most promising and studied applications concerns education due to their ability to understand and generate human-like text, creating a multitude of opportunities for enhancing educational practices and outcomes. The objective of this study is twofold: to assess the accuracy of ChatGPT/GPT-4 in answering rheumatology questions from the access exam to specialized medical training in Spain (MIR), and to evaluate the medical reasoning followed by these LLM to answer those questions. A dataset, RheumaMIR, of 145 rheumatology-related questions, extracted from the exams held between 2010 and 2023, was created for that purpose, used as a prompt for the LLM, and was publicly distributed. Six rheumatologists with clinical and teaching experience evaluated the clinical reasoning of the chatbots using a 5-point Likert scale and their degree of agreement was analyzed. The association between variables that could influence the models’ accuracy (i.e., year of the exam question, disease addressed, type of question and genre) was studied. ChatGPT demonstrated a high level of performance in both accuracy, 66.43%, and clinical reasoning, median (Q1–Q3), 4.5 (2.33–4.67). However, GPT-4 showed better performance with an accuracy score of 93.71% and a median clinical reasoning value of 4.67 (4.5–4.83). These findings suggest that LLM may serve as valuable tools in rheumatology education, aiding in exam preparation and supplementing traditional teaching methods.
Human cell-expressed tag-free rhMFG-E8 as an effective radiation mitigator
Authors: Chaung Wayne , Ma Gaifeng , Jacob Asha , Brenner Max , Wang Ping
Published: December 2023

Human milk fat globule epidermal growth factor-factor VIII (MFG-E8) functions as a bridging molecule to promote the removal of dying cells by professional phagocytes. E. coli-expressed histidine-tagged recombinant human MFG-E8 (rhMFG-E8) is protective in various disease conditions. However, due to improper recombinant protein glycosylation, misfolding and the possibility of antigenicity, E. coli-expressed histidine-tagged rhMFG-E8 is unsuitable for human therapy. Therefore, we hypothesize that human cell-expressed, tag-free rhMFG-E8 will have suitable structural and functional properties to be developed as a safe and effective novel biologic to treat inflammatory diseases including radiation injury. We produced a new tag-free rhMFG-E8 protein by cloning the human MFG-E8 full-length coding sequence without any fusion tag into a mammalian vector and expressed it in HEK293-derived cells. The construct includes the leader sequence of cystatin S to maximize secretion of rhMFG-E8 into the culture medium. After purification and confirmation of the protein identity, we first evaluated its biological activity in vitro. We then determined its efficacy in vivo utilizing an experimental rodent model of radiation injury, i.e., partial body irradiation (PBI). HEK293 cell supernatant containing tag-free rhMFG-E8 protein was concentrated, purified, and rhMFG-E8 was verified by SDS-PAGE with the standard human MFG-E8 loaded as control and, mass spectrometry followed by analysis using MASCOT for peptide mass fingerprint. The biological activity of human cell-expressed tag-free rhMFG-E8 was superior to that of E. coli-expressed His-tagged rhMFG-E8. Toxicity, stability, and pharmacokinetic studies indicate that tag-free rhMFG-E8 is safe, highly stable after lyophilization and long-term storage, and with a terminal elimination half-life in circulation of at least 1.45 h. In the 15 Gy PBI model, a dose-dependent improvement of the 30-day survival rate was observed after tag-free rhMFG-E8 treatment with a 30-day survival of 89%, which was significantly higher than the 25% survival in the vehicle group. The dose modification factor (DMF) of tag-free rhMFG-E8 calculated using probit analysis was 1.058. Tag-free rhMFG-E8 also attenuated gastrointestinal damage after PBI suggesting it as a potential therapeutic candidate for a medical countermeasure for radiation injury. Our new human cell-expressed tag-free rhMFG-E8 has proper structural and functional properties to be further developed as a safe and effective therapy to treat victims of severe acute radiation injury.
A systematic review reveals that African children of 15–17 years demonstrate low hepatitis B vaccine seroprotection rates
Authors: Muwanda Fahad , Sendagire Hakim , Mboowa Gerald , Kateete David Patrick , Achan Beatrice , Mupere Ezekiel , Kafeero Hussein Mukasa , Bagaya Bernard Ssentalo
Published: December 2023

Childhood HBV immunization remains globally fundamental to the elimination of hepatitis B virus (HBV). However, monitoring proportions of HBV vaccine seroprotection and their determinants among African Pediatric recipients is crucial. This study sought to verify extent of immune protection accorded by the HBV vaccine in African children of up to 17 years of age by pooling the prevalence of seroprotection reported by primary studies conducted in the Northern, Western, and Southern African regions. We included 19 eligible articles out of the 197 initially downloaded, published from 1999 to 2021 from African Journals Online (AJOL), EMBASE, Scopus, and PubMed. The study protocol was registered with the International Prospective Register of Systematic Reviews (PROSPERO), University of York Centre for Reviews and Dissemination, under the registration number CRD42022361277. Significantly higher (p < 0.0001) proportion of HBV vaccine seroprotection (69.07%) was found among children under 15 years of age than children 15–17 years (32.368%), 95% CI [34.2454–39.0847%]. Whereas successful integration of the HBV vaccine on the extended programs on immunizations (EPI) has been a major achievement in the reduction of HBV infection in Africa, markedly reduced HBV vaccine seroprotection is persistently demonstrated among adolescent children 15–17 years of age. Future studies are required to clarify the need for booster dose vaccination in most at risk populations and age groups.
Precise design of copolymer-conjugated nanocatalysts for active electron transfer
Authors: Hagiwara Reina , Nishimura Shun , Okeyoshi Kosuke
Published: December 2023

To enhance photoinduced H2 generation, we precisely synthesize ternary random copolymers capable of transferring electrons through phase transitions in response to viologen's redox changes within 2 nm distance from the surface of the Pt nanoparticle.
On surface synthesis of an eleven-ring sulfur-doped nonacene
Authors: Padniuk Irena , Stoica Otilia , Zuzak Rafal , Blieck Remi , Krawiec Mariusz , Godlewski Szymon , Echavarren Antonio M.
Published: December 2023

Dithienoacenes with a heptacene core, heptaceno[2,3-b:11,12-b′]bis[1]benzothiophene, have been synthesized through the combination of solution and surface assisted chemistry.
Theoretical prediction of two-dimensional ferromagnetic Mn2X2 (X = As, Sb) with strain-controlled magnetocrystalline anisotropy
Authors: Zhao Yi , Lei Zesen , Wang Yonghao , Yan Wei , Tan Ruishan , Jing Tao , Sun Qilong
Published: December 2023

We predict that the 2D Mn2X2 monolayers with robust ferromagnetism yield strain-controllable magnetocrystalline anisotropy energy and spin reorientation.
High-throughput virtual screening of organic second-order nonlinear optical chromophores within the donor–π-bridge–acceptor framework
Authors: Tu Chunyun , Huang Weijiang , Liang Sheng , Wang Kui , Tian Qin , Yan Wei
Published: December 2023

The combination of machine learning with quantum chemical computation makes high-throughput virtual screening of organic second-order nonlinear optical molecular chromophores simple.
Exploring the impact of alignment media on RDC analysis of phosphorus-containing compounds: a molecular docking approach
Authors: Tichotová Markéta Christou , Tučková Lucie , Kocek Hugo , Růžička Aleš , Straka Michal , Procházková Eliška
Published: December 2023

Two different docked poses of two diastereoisomers accommodated in the PBLG helix. Conformational change caused by PBLG was used for generation of new ensembles of conformers for RDC analysis.
Exploring the anodic performance of ScSeS and TiSeS monolayers of modified transition metal dichalcogenides for Mg ion batteries via DFT calculations
Authors: Rifah Sharah Sami , Zaman Md. Sakib , Piya Afiya Akter , Shamim Siraj Ud Daula
Published: December 2023

Due to good structural stability, high specific capacity with low open circuit voltage and low diffusion barrier, ScSeS and TiSeS may be used as potential anode candidates for Mg ion batteries.
Composition-dependent photoluminescence in nanocrystalline La2Hf2−xZrxO7:Eu phosphor: role of chemical twin Zr/Hf environments around a luminescent center
Authors: Gupta Santosh K. , Nigam Sandeep , Mao Yuanbing
Published: December 2023

Work reports drastically fluctuating result of doping Eu3+ in La2Hf2−xZrxO7 matrix on compositional variation, which is counter to anticipation-based chemical brotherhood of Zr & Hf. Zr-enriched samples showed enhanced photoluminescence quantum yield (PLQY) and thermal stability.
Coordination chemistry effects of the space-demanding solvent molecule N,N′-dimethylpropyleneurea
Authors: Lundberg Daniel , Lindqvist-Reis Patric , Łyczko Krzysztof , Eriksson Lars , Persson Ingmar
Published: December 2023

The coordination chemistry of N,N′-dimethylpropyleneurea (dmpu) coordinated metal ions and complexes is reviewed. Dmpu is space-demanding at coordination forcing most metal ions and complexes to adopt lower coordination numbers than in most cases.
EHDTA: a green approach to efficient Ln3+-chelators
Authors: Travagin Fabio , Macchia Maria Ludovica , Grell Toni , Bodnár Judit , Baranyai Zsolt , Artizzu Flavia , Botta Mauro , Giovenzana Giovanni B.
Published: December 2023

Biomass-derived EHDTA is a stereochemically defined rigid heptadentate chelating agent. Its good affinity towards lanthanoid(iii) ions paves the way for the application of Ln–EHDTA complexes in materials and life sciences.
Interplay of two magnetic sublattices in related compounds Sm2Mn1−xGa6−yGey (x = 0.1–0.3, y = 0.6–1.0) and Sm4MnGa12−yGey (y = 3.0–3.5) with different ordering of empty and filled (Ga,Ge)6 octahedra
Authors: Kulchu Aleksandr , Khalaniya Roman A. , Mironov Andrei V. , Bogach Alexey V. , Aksenov Sergey M. , Lyssenko Konstantin A. , Shevelkov Andrei V.
Published: December 2023

Sm2Mn1−xGa6−yGey and Sm4MnGa12−yGey are two new distinct quaternary phases featuring similar structural motifs and interacting Sm and Mn magnetic sublattices.
Bifunctional 3D POM-based coordination polymers for improved pseudocapacitance and catalytic oxidation performance
Authors: Hou Yujiao , Han Peilin , Li Hao , Zhang Shixing , Qin Mengge , Zhang Nan , Fu Bingbing , Mao Ruitao , Ge Suxiang
Published: December 2023

Two 3D POM-based coordination polymers (POMCPs) and one 2D POMCP were prepared, which exhibit high specific capacitance as supercapacitors and excellent catalytic activities for the oxidation of various sulfides.
A one-pot reduction route to bimetallic manganese 1,8-naphthyridine complexes
Authors: Stevens Michael A. , Lim Li Feng , Pham Le Nhan , Cox Nicholas , Coote Michelle L. , Colebatch Annie L.
Published: December 2023

In situ reduction provides a potentially generalisable route to bimetallic 1,8-naphthyridine complexes, as demonstrated by the synthesis of otherwise inaccessible dimanganese complexes.
A copper-containing analog of the biomineral whitlockite: dissolution–precipitation synthesis, structural and biological properties
Authors: Griesiute Diana , Kizalaite Agne , Dubnika Arita , Klimavicius Vytautas , Kalendra Vidmantas , Tyrpekl Vaclav , Cho Sung Hun , Goto Tomoyo , Sekino Tohru , Zarkov Aleksej
Published: December 2023

In this work, copper whitlockite (Cu-WH, Ca18Cu2(HPO4)2(PO4)12) was successfully synthesized and comprehensively characterized. This material is a copper-containing analog of the well-known biomineral magnesium whitlockite (Ca18Mg2(HPO4)2(PO4)12).
The impact of nano-polystyrene on human serum albumin–paracetamol interactions: understanding the impact on therapeutic development and safety
Authors: Sunil Zachariah , Thomas John , Shivashankar Murugesh , Chandrasekaran Natarajan
Published: December 2023

Paracetamol/Acetaminophen has two binding sites on HSA. NPS has a stronger binding affinity to HSA compared to that of paracetamol. The NPS-HSA interaction causes an alteration in the secondary structure of HSA, resulting in decrease in the binding affinity of paracetamol to HSA.
Enhancing sensitivity in miniature mass spectrometry analysis via dicationic ionic liquid-based matrix-assisted ionization and charge inversion reactions
Authors: Guo Xiangyu , Ge Yuncheng , Bai Hua , Ma Qiang
Published: December 2023

Miniature mass spectrometry analysis with enhanced sensitivity via dicationic ionic liquid-based matrix-assisted ionization and charge inversion reactions.
Sustainable electrocatalytic oxidation of N-alkylamides to acyclic imides using H2O
Authors: Qi Jing , Wang Xiyan , Wang Gan , Dubbaka Srinivas Reddy , O'Neill Patrick , Ang Hwee Ting , Wu Jie
Published: December 2023

Green and environmentally friendly synthesis of imides from N-alkylamides via electrocatalytic oxidation with H2O as the oxygen source, yielding versatile imide building blocks for biologically relevant 1,2,4-triazole compounds.
Visible light-mediated direct C8–H arylation of quinolines and C2–H arylation of quinoline-N-oxides and pyridines under organic photocatalysis
Authors: Banu Saira , Singh Kuldeep , Yadav Prem P.
Published: December 2023

In this study, we have successfully developed a regioselective C–H arylation by using natural photocatalyst chlorophyll.
Effect of hydrophilicity-imparting substituents on exciton delocalization in squaraine dye aggregates covalently templated to DNA Holliday junctions
Authors: Pascual Gissela , Roy Simon K. , Barcenas German , Wilson Christopher K. , Cervantes-Salguero Keitel , Obukhova Olena M. , Krivoshey Alexander I. , Terpetschnig Ewald A. , Tatarets Anatoliy L. , Li Lan , Yurke Bernard , Knowlton William B. , Mass Olga A. , Pensack Ryan D. , Lee Jeunghoon
Published: December 2023

Molecular aggregates exhibit collective sharing of electronic excitation energy known as exciton delocalization, that can be leveraged in applications such as quantum computing, optical information processing, and light harvesting.
Photoacid-macroion assemblies: how photo-excitation switches the size of nano-objects
Authors: Zika Alexander , Agarwal Mohit , Zika Wiebke , Guldi Dirk M. , Schweins Ralf , Gröhn Franziska
Published: December 2023

Electrostatic self-assembly of photoacids with oppositely charged macroions yields supramolecular nano-objects in aqueous solutions, whose size is controlled through light irradiation.
Advancements in silicon carbide-based supercapacitors: materials, performance, and emerging applications
Authors: Liu Yangwen , Li Guanghuan , Huan Li , Cao Sheng
Published: December 2023

This review article highlights recent advancements in silicon carbide nanomaterials for supercapacitors, encompassing synthesis techniques, electrochemical performance, SiC-based composite materials, and future research prospects.
Single-atom catalysts supported on a hybrid structure of boron nitride/graphene for efficient nitrogen fixation via synergistic interfacial interactions
Authors: Zafari Mohammad , Anand Rohit , Nissimagoudar Arun S. , Ha Miran , Lee Geunsik , Kim Kwang S.
Published: December 2023

We demonstrate the potential of transition metals (TMs) embedded into a heterostructure of boron nitride and graphene, BN/G, for catalyzing dinitrogen to ammonia via density functional theory calculations.
Increasing the versatility of the biphenyl-fused-dioxacyclodecyne class of strained alkynes
Authors: Forshaw Sam , Parker Jeremy S. , Scott William T. , Knighton Richard C. , Tiwari Neelam , Oladeji Samson M. , Stevens Andrew C. , Chew Yean Ming , Reber Jami , Clarkson Guy J. , Balasubramanian Mohan K. , Wills Martin
Published: December 2023

Biphenyl-fused-dioxacyclodecynes are a promising class of strained alkyne for use in Cu-free ‘click’ reactions.
Sequential Dieckmann cyclization enables the total synthesis of 7-epi-clusianone and 18-hydroxy-7-epi-clusianone
Authors: Wan Yunhui , Wu Huaimo , Xia Linhao , Liu Song , Ren Yi , Xu Hongxi , Zheng Changwu
Published: December 2023

We established a protocol for constructing the core of polycyclic polyprenylated acylphloroglucines. This protocol facilitated the synthesis of 7-epi-clusianone, 18-hydroxy-7-epi-clusianone, and sampsonione P via a 6-membered intermediate.
Selective S-arylation of thiols with o-OTf-substituted diaryliodonium salts toward diarylsulfides
Authors: Zhang Yuxuan , Wang Yu , Wang Limin , Han Jianwei
Published: December 2023

We present a selective sulfenylation of ortho-OTf-substituted diaryliodonium salts with thiols. Diarylsulfides bearing vicinal OTf groups were synthesized under mild conditions, offering various versatile synthons for further transformations.
Theoretical analysis of cargo transport by catch bonded motors in optical trapping assays
Authors: Sundararajan Naren , Guha Sougata , Muhuri Sudipto , Mitra Mithun K.
Published: December 2023

A theoretical study of cargo transport by dynein motors in an optical trap shows non-trivial transport behaviour due to the dynein catch bond. We compare our model with experimental data to estimate the force scale at which the catch bond sets in.
Ternary low-temperature phototherapy nano-systems for the treatment of diabetic wounds
Authors: Liu Shaopeng , Peng Dan , He Shuohan , Li Xuan , Wu Yi , Liu Xin , Zhang Yang , Liu Peng , Cai Kaiyong
Published: December 2023

The physicochemical environment at the sites of chronic diabetic wounds is an ideal habitat for bacteria, which exacerbate the deterioration of the microenvironment at the wound sites and consequently delay wound healing.
Potential promising anticancer applications of β-glucans: a review
Authors: Noorbakhsh Varnosfaderani Seyed Mostafa , Ebrahimzadeh Farnoosh , Akbari Oryani Mahsa , Khalili Saeed , Almasi Faezeh , Mosaddeghi Heris Reza , Payandeh Zahra , Li Chen , Nabi Afjadi Mohsen , Alagheband Bahrami Armina
Published: December 2023

β-Glucans are valuable functional polysaccharides distributed in nature, especially in the cell walls of fungi, yeasts, bacteria, and cereals. The unique features of β-glucans, such as water solubility, viscosity, molecular weight, and so on, have rendered them to be broadly applied in various food systems as well as in medicine to improve human health. Moreover, inhibition of cancer development could be achieved by an increase in immune system activity via β-glucans. β-glucans, which are part of a class of naturally occurring substances known as biological response modifiers (BRMs), have also shown evidence of being anti-tumorogenic, anti-cytotoxic, and anti-mutagenic. These properties make them attractive candidates for use as pharmaceutical health promoters. Along these lines, they could activate particular proteins or receptors, like lactosylceramide (LacCer), Dickin-1, complement receptor 3 (CR3), scavenge receptors (SR), and the toll-like receptor (TLR). This would cause the release of cytokines, which would then activate other antitumor immune cells, like macrophages stimulating neutrophils and monocytes. These cells are biased toward pro-inflammatory cytokine synthesis and phagocytosis enhancing the elicited immunological responses. So, to consider the importance of β-glucans, the present review introduces the structure characteristics, biological activity, and antitumor functions of fungal β-glucans, as well as their application.
Gas plasmas technology: from biomolecule redox research to medical therapy
Authors: Bekeschus Sander
Published: December 2023

Physical plasma is one consequence of gas ionization, i.e. its dissociation of electrons and ions. If operated in ambient air containing oxygen and nitrogen, its high reactivity produces various reactive oxygen and nitrogen species (RONS) simultaneously. Technology leap innovations in the early 2010s facilitated the generation of gas plasmas aimed at clinics and operated at body temperature, enabling their potential use in medicine. In parallel, their high potency as antimicrobial agents was systematically discovered. In combination with first successful clinical trials, this led in 2013 to the clinical approval of first medical gas plasma devices in Europe for promoting the healing of chronic and infected wounds and ulcers in dermatology. While since then, thousands of patients have benefited from medical gas plasma therapy, only the appreciation of the critical role of gas plasma-derived RONS led to unraveling first fragments of the mechanistic basics of gas plasma-mediated biomedical effects. However, drawing the complete picture of effectors and effects is still challenging. This is because gas plasma-produced RONS not only show a great variety of dozens of types but also each of them having distinct spatio-temporal concentration profiles due to their specific half-lives and reactivity with other types of RONS as well as different types of (bio) molecules they can react with. However, this makes gas plasmas fascinating and highly versatile tools for biomolecular redox research, especially considering that the technical capacity of increasing and decreasing individual RONS types holds excellent potential for tailoring gas plasmas toward specific applications and disease therapies.
Stem cell-derived models of spinal neurulation
Authors: Mirdass Camil , Catala Martin , Bocel Mikaëlle , Nedelec Stéphane , Ribes Vanessa
Published: December 2023

Neurulation is a critical step in early embryonic development, giving rise to the neural tube, the primordium of the central nervous system in amniotes. Understanding this complex, multi-scale, multi-tissue morphogenetic process is essential to provide insights into normal development and the etiology of neural tube defects. Innovations in tissue engineering have fostered the generation of pluripotent stem cell-based in vitro models, including organoids, that are emerging as unique tools for delving into neurulation mechanisms, especially in the context of human development. Each model captures specific aspects of neural tube morphogenesis, from epithelialization to neural tissue elongation, folding and cavitation. In particular, the recent models of human and mouse trunk morphogenesis, such as gastruloids, that form a spinal neural plate-like or neural tube-like structure are opening new avenues to study normal and pathological neurulation. Here, we review the morphogenetic events generating the neural tube in the mammalian embryo and questions that remain unanswered. We discuss the advantages and limitations of existing in vitro models of neurulation and possible future technical developments.
MGAF‐net: Gaussian saliency features guided infrared small target detection network
Authors: Ren Xiangyang , Wu Yan , Gao Jianbo , Yang Zhen
Published: December 2023

Robust infrared dim small target detection under sparse features is a difficult problem in the field of small target detection. Therefore, in order to solve this problem, this paper proposes an infrared dim small target detection network based on multi‐scale Gaussian significance and attention feature fusion (MGAF)‐net. In MGAF‐net, MGAF module is proposed to extract multi‐scale Gaussian saliency features of small targets. At the same time, in order to better fuse the multi‐scale Gaussian saliency features of the target, the attention mechanism is introduced in the MGAF module to enrich the feature expression of the target. The experimental results show that the proposed detection method has higher detection accuracy and higher detection speed than the existing advanced infrared dim small target detection methods.
Dynamic surface adaptive RBF neural network control for a class of non‐linear uncertain systems
Authors: Zhang Dong , Wang Hongfei , Shan Shaolong , Wang Chunbo
Published: December 2023

An adaptive neural network dynamic surface control method for strict feedback non‐linear systems with model uncertainty is proposed in this paper. The uncertain parts are approached by RBF neural network; meanwhile, the virtual controller is designed to make system stable according to dynamic surface control. The method of Lyapunov is used to prove the stability and convergence of the system. The simulation results prove the feasibility of this controller and prove that the controller has an advantage to approach the uncertain non‐linear system and make system have well convergence and traceability.
An evolutionary computation classification method for high‐dimensional mixed missing variables data
Authors: Li Mengmeng , Liu Yi , Zheng Qibin , Li Gengsong , Qin Wei
Published: December 2023

Data missing is a prevalent issue in various real‐world systems. It may deteriorate the performance of classification algorithms running on these platforms. Numerous effective imputation methods exist to address this problem. However, traditional data imputation approaches mainly focus on low‐dimensional missing data, and in addition, they do not make use of the randomness of the missing values and the information of labels simultaneously. To solve these problems, the authors propose a novel data imputation algorithm, named Particle Swarm Optimization for High‐dimensional mixed Missing variables data (PSOHM). PSOHM introduces a feature filtering algorithm for feature selection on missing data, followed by a feature discrimination method to categorize chosen features. PSOHM then employs particle swarm optimization to optimize imputation functions for both continuous and discrete features. Continuous features are modelled as Gaussian distributions, with the mean and standard deviation encoded into particles. Additionally, the probabilities of values for discrete features are also encoded. Moreover, accuracy serves as the optimization objective, utilizing both the randomness of missing values and the label information to improve the algorithm's performance. Six typical algorithms are employed to make a comparison. The results demonstrate that the authors’ method is superior to the compared approaches on the six different kinds of classical datasets.