bluuebunny/crossref_metadata_2025_split huggingface dataset:
Quantum mechanical and machine learning prediction of rotational energy barriers in halogenated aromatic alcohols
Authors: Cerabona Steven T. , Brown Gordon G. , Casabianca Leah B. 
Published: February 2025

Abstract

Context
Rotation about a chemical bond is important in many chemical processes and can be influenced by neighboring substituents on a molecule. Rotational energy barriers can be predicted by density functional theory (DFT) calculations. Here, we specifically explore how substituents influence the barrier to rotation about the C-O bond in symmetrically halogenated aromatic alcohols. A machine learning model was trained on the DFT-calculated rotational energies and was found to do a good job predicting rotational energy barriers from the electronegativity, atomic radius, and Hammett constant for each substituent. The machine learning model was found to perform better when it was trained separately on pyrenols, anthranols, or phenols than when it was trained on all classes of compounds together. Even though the models were trained on compounds containing only one kind of substituent, they were found to perform similarly well on compounds containing mixed substituents. Machine learning was able to predict the rotational energy barrier heights better than correlations among parameters that would be expected to be relevant based on chemical intuition.

Methods
DFT calculations were done with Gaussian 16 software at the B3LYP/6–311 + G(d.p) level of theory. Machine learning was done using the classification and regression training (caret) package in R version 4.4.0.
Fragmenting Consumer Law Through Data Protection and Digital Market Regulations: The DMA, the DSA, the GDPR, and EU Consumer Law
Authors: de Elizalde F. 
Published: February 2025

Abstract
The paper assesses the impact of EU digital legislation on general consumer law. To that end, it addresses the Digital Markets Act and the Digital Services Act in their interaction with the General Data Protection Regulation, as the legal instruments of economic characteristics that seem to confront consumer law more straightforwardly. The main claim that the paper makes is that they fragment consumer law by altering its bases and affecting its principal horizontal provisions, namely, the Unfair Commercial Practices Directive (UCPD, 2005) and the Unfair Contract Terms Directive (UCTD, 1993). The transformation arises from the assumption, by the digital regulations, of the competition concern for market structure and business size while ignoring the nuances among the users of digital services. The societal aims of the EU’s digital policy are also relevant, particularly those concerning personal data. Overall, the digital laws frame a regulation of private relationships that does not pivot on consumption while affecting consumers. Consumer law could be gradually giving way to EU digital private law.
Electrochemical hydrogen evolution performance of molybdenum disulphide/HKUST-1 metal organic framework/polyaniline ternary nanocomposite in acidic medium
Authors: Ramohlola Kabelo E. , Ndipingwi Miranda M. , Modibane Kwena D. , Morudu Tshaamano C. , Makhado Edwin , Makgopa Katlego , Raseale Shaine , Hato Mpitloane J. , Iwuoha Emmanuel I. 
Published: February 2025

Abstract
A search for an abundant and cheap electrocatalyst to replace the expensive and scarce precious metal-based electrocatalysts for hydrogen evolution reaction (HER) is critical for realization of hydrogen as an energy carrier. Herein, molybdenum disulphide-copper-based metal organic framework/polyaniline (MoS2/HKUST-1/PANI) ternary composite was synthesized following a simple in situ chemical oxidative polymerization of aniline in the presence of already hydrothermally synthesized MoS2 and HKUST-1 pristine materials. Several analytical techniques were used to evaluation the formation and structure properties of the ternary composite. The X-ray photoelectron spectroscopy results were in agreement with the morphological and structural characterization techniques and further confirming the wrapping of MoS2 and HKUST-1 by PANI. Optical studies displayed an increase of direct and indirect band gaps the ternary composite but closer to the one of PANI homopolymer suggesting that the ternary composite exhibited good conductivity, which is an essential property for HER. The electrochemical characterization presented that the ternary composite possessed a diffusion-controlled nature with a 12-fold increase in the electrochemical surface area of as compared to PANI homopolymer. The prepared MoS2/HKUST-1/PANI composite exhibited excellent HER properties with a Tafel slope of 44.7 mV.dec−1 and low charge-transfer resistance as well as turnover frequency of 4.0 mol H2 per second at 750 mV potential versus reversible hydrogen electrode (RHE). Most importantly, it only needed 110 mV overpotential vs RHE to reach the current density of 10 mA.cm−2. In addition, MoS2/HKUST-1/PANI ternary composite achieved superior stability over other prepared electrocatalysts. For the first time, employing MoS2 and HKUST-1 to the backbone of polyaniline for the construction of the edge-rich integrative ternary nanocomposite has successfully achieved an outstanding HER performance.

Graphical abstract
The Minsk Game
Authors: Driscoll Jesse , Arel Dominique 
Published: February 2025

Abstract
Why did the Minsk Accords fail to prevent the current Ukraine War? Standard explanations for the diplomatic failure center on irreconcilable commitment problems between Moscow and Washington: both revisionist with respect to the other, neither able to credibly promise non-involvement in the other’s perceived sphere of influence, and both capable of recruiting local allies within Ukraine. This account omits relevant historical context related to the demographic legacy of the Soviet Union. To shed light on the kinds of policies that would be most effective at “buying peace” in some dimly-visible future, we analyze a simple model of domestic Ukrainian interest group politics.
Building Democracy at Work: The Contributions of Morten Levin to Action Research and Organizational Development
Authors: Finnestrand Hanne 
Published: February 2025

Abstract
This article explores the research legacy of Professor Morten Levin, who was a sociologist, engineer and prominent action researcher. His focus on power dynamics, interdisciplinarity and democratised knowledge production underscores his lasting impact on action research, offering valuable insights for addressing contemporary challenges in organisational change and higher education.
Association between electronic cigarette use and respiratory outcomes among people with no established smoking history: a comprehensive review and critical appraisal
Authors: Selya Arielle , La Rosa Giusy Rita Maria , Spicuzza Lucia , Morjaria Jaymin B. , Caci Grazia , Polosa Riccardo 
Published: February 2025

Abstract
Nicotine consumption in many countries is shifting away from combustible cigarettes and toward electronic cigarettes (ECs). Understanding the overall population-level impact requires weighing their possible benefits (e.g., for smoking cessation/switching) vs harms (e.g., long-term health risks). However, current evidence on health risks is limited by the absence of long-term data and confounding by prior cigarette smoking history. Focusing on short- to medium-term respiratory outcomes associated with EC use among people who never smoked (PWNS) is informative. We perform a narrative review and critical appraisal of studies examining the prospective association between exclusive EC use and respiratory outcomes among PWNS (either true never-smoking or never-established smoking). We included 12 studies with prospective designs that examine a range of respiratory outcomes subsequent to EC use among PWNS. Eight studies did not find statistically significant differences in respiratory risk associated with baseline EC use. The remaining five studies reported a significant association in at least one analysis, but in four of these studies, associations were not robust across models. Limitations included overreliance on data from the U.S. Population Assessment of Tobacco and Health, uncertain directionality (i.e., pre-existing respiratory conditions were not always ruled out), confounding by other combustible tobacco use, and small sample sizes. All but one study lacked clear and statistically significant evidence of self-reported respiratory diagnoses associated with EC use among PWNS, or showed a tenuous association with mild respiratory symptoms. This has favorable implications for ECs’ population health impact; however, small sample sizes and statistical biases limit this evidence. A formal systematic review on this topic is forthcoming.
On Δ-spaces
Authors: Leiderman Arkady , Szeptycki Paul 
Published: February 2025

Abstract
Δ-spaces have been defined by a natural generalization of a classical notion of Δ-sets of reals to Tychonoff topological spaces; moreover, the class Δ of all Δ-spaces consists precisely of those X for which the locally convex space C

p
(X) is distinguished [25].
The aim of this article is to better understand the boundaries of the class Δ, by presenting new examples and counterexamples.
(1) We examine when trees considered as topological spaces equipped with the interval topology belong to Δ. In particular, we prove that no Souslin tree is a Δ-space. Other main results are connected with the study of (2) Ψ-spaces built on maximal almost disjoint families of countable sets; and (3) Ladder system spaces.
It is consistent with CH that all ladder system spaces on ω1 are in Δ. We show that in forcing extension of ZFC obtained by adding one Cohen real, there is a ladder system space on ω1 which is not in Δ.
We resolve several open problems posed in [12], [25], [31], [32].
Bioengineering Novel Hydrogel Systems: Nucleic Acid Nanoparticles and Protein Polymeric Networks for Sustained Model Drug Delivery
Authors: Akay Kamile Bayrak , Akalan Merve , Karakuş Mehmet Şükrü , Yücetepe Melike , Şimşek Eray , Başyiğit Bülent , Karaaslan Asliye , Karaaslan Mehmet 
Published: February 2025

Abstract
The present study focused on the inclusion of tomato leaves-derived DNA nanoparticles into the production processes of natural hydrogel models. UV–VIS spectrophotometer and agarose gel electrophoresis were performed for investigating DNA purity. DNA powders were qualified in terms of particle size and zeta potential. Various amounts of DNA nanoparticles were integrated into pea protein-derived hydrogels. Gel namely PPDH1, PPDH2, PPDH3, and PPDH4 were prepared in the presence of 0.5, 1, 1.5, and 2% (w/v) DNA. Locust bean gum (LBG) instead of DNA was utilized in the production of positive control (PPLH). Negative control (PPH) was created with pea protein alone. FTIR spectra, molecular visualization, and thermal stabilities of hydrogels were debated. Their morphological structures were monitored by SEM. Incorporating DNA to hydrogel resulted in the development of water-holding capacity (PPDH1: 93.54%, PPDH2: 94.93%, PPDH3: 91.12%, PPDH4: 82.16%, PPH: 50.25%) and swelling ratio (PPDH1: 10.04%, PPDH2: 12.33%, PPDH3: 7.76%, PPDH4: 5.91%; PPH: 6.77%). Also, protein leachability showed that the presence of nanoparticles contributed to preventing leakage of proteins from the system. Moreover, in general, superior values in terms of mechanical (textural/rheology) behaviors were obvious in PPDH2. Awareness in ascorbic acid release for PPDH2 was apparent in sodium phosphate buffer and in simulated gastrointestinal fluids. Moreover, hydrogels for stability tests were stored for 15 days. Findings indicated that increasing DNA concentration above a certain level led to unwelcome side effects on functional behavior and structural strength of natural hydrogels. Ultimately, approaches and findings will be a guide for future studies regarding biosensor hydrogel and drug delivery systems.
Drought propagation in an Andean basin in South America: a spatio-temporal analysis approach with monitoring indices
Authors: Ocampo-Marulanda Camilo , Mera-Franco Julián David , Lizcano Víctor Augusto , Carvajal-Escobar Yesid , Canchala Teresita , Zorrilla-Millan Daniel Felipe , Caicedo-Bravo Eduardo 
Published: February 2025

Abstract
Drought is a climatic phenomenon that has increased in severity over time. This study analyzed drought spread in the Alto Patía basin (13,047 km2) in South America, applying the Standardized Precipitation Index (SPI), Vegetation Health Index (VHI), and Streamflow Drought Index (SDI) to assess meteorological, agricultural, and hydrological drought, respectively. Synchronous and asynchronous correlations were estimated, and Wavelet analysis was conducted to verify relationships among drought types. Results show that the lag between drought types varies based on the intensity, temporal continuity, and spatial extent of meteorological drought. A lag of zero months (1–2 months) was observed between meteorological and hydrological drought when moderate (severe) meteorological drought partially (fully) covers the basin. Agricultural drought, however, does not always correspond to meteorological drought during isolated rainfall events. As the first study in Colombia to systematically connect these drought types, this research addresses a gap in understanding how drought impacts progress across systems in regions with complex rainfall patterns. These findings offer critical insights into the interdependencies among drought types, supporting enhanced drought monitoring and early warning systems in similar climatic regions. By identifying specific lags between meteorological and hydrological droughts, this study provides practical guidance for land management, water conservation, and crop planning, offering a foundation for future research on drought resilience strategies.
A Skew-Symmetric Plastic Potential Model for Material Processing Lagrangian Formulation
Authors: Choi Jae-Hyuck , Lee Eun-Ho 
Published: February 2025

Abstract
In manufacturing processes, precise processing of materials is crucial for producing high-quality products, and in metal forming and machining, accurate process design that considers plastic deformation is essential. The plastic potential theory is a popular approach for determining the rate of plastic flow, particularly within the framework of the Lagrangian formulation. This method is thermodynamically valid because the rate of plastic deformation adequately satisfies the dissipation inequality; however, its effect on the skew-symmetric plastic spin has not been considered directly, an issue which this paper particularly highlights. To account for plastic spin, which directly affects the distortion of the material axes, an additional constitutive equation is required. Consequently, the effect of skew-symmetric spin has been overlooked for convenience in plastic potential theory. This study introduces the theoretical structure of an asymmetric plastic potential function that models both the rate of plastic deformation and the rate of plastic spin using one constitutive equation in the Lagrangian formulation. The plastic potential function is derived from material dissipation, with its symmetric and asymmetric components governing the rates of plastic deformation and plastic spin, respectively. In simpler terms, the asymmetric plastic potential establishes the plastic velocity gradient, and not just the rate of plastic deformation. This study shows that the proposed method satisfies the dissipation inequality and theoretically discusses the completeness of the plastic potential theory through skew-symmetric potential modeling. Finally, it is shown that simulations with the proposed model effectively predict the observations of the evolution of material axes that the general plastic potential function cannot account for under uniaxial tension conditions.
New Ordovician hyolith Elegantilites custos sp. n. and the palaeogeographic and stratigraphic distribution of the genus Elegantilites Marek, 1966
Authors: Valent Martin , Fatka Oldřich , Budil Petr 
Published: February 2025

Abstract

Elegantilites custos sp. n., a rare new hyolithid species is described from the late Middle to early Late Ordovician Dobrotivá Formation of the Prague Basin in the Barrandian area of the Czech Republic. The new taxon is based on excellently preserved external and internal moulds of three opercula and several conchs, collected from siliceous nodules and shales. Internal moulds of both conch and operculum bear small tunnels resembling the ichnogenera Pilichnus and Arachnostega. Specimens of the hyolithid genus Elegantilites have been described exclusively from the Ordovician of North African Gondwana. The stratigraphic range of this genus is from the Lower Ordovician (Tremadocian) to the Upper Ordvocian (Katian).
Green Ultrasound-Assisted Extraction of Carotenoids from Peach Wastes Using Vegetable Oils
Authors: Drosaki Aikaterini M. , Solomakou Nikoletta , Kyriakoudi Anastasia , Mourtzinos Ioannis , Goula Athanasia M. 
Published: February 2025

Abstract
The aim of this work was to study a novel method for utilizing peach peels in the food industry through ultrasound-assisted extraction of carotenoids, after phenolics extraction, employing various vegetable oils as solvents. This approach results in the production of an oil enriched with antioxidants. Soybean oil and rice bran oil were selected as alternative solvents. The factors analyzed included extraction temperature, solid-to-oil ratio, and amplitude level. Comparative analyses between ultrasound-assisted extraction and traditional solvent extraction were conducted. The optimum conditions were: extraction temperature of 55 °C; peels-to-solvent ratio of 0.30; amplitude level of 80%; and use of soy bean oil. The optimum extraction yield was 0.672 mg/100 g of dry peels, whereas the obtained value for conventional extraction with n-hexane was 0.677 mg per 100 g of dry peels. To assess the quality of the enriched oils, acidity, peroxide levels, and the presence of conjugated dienes were evaluated, whereas the identification of carotenoids was conducted to evaluate their stability during ultrasound extraction. The quality of the enriched oils was preserved, showing no signs of oxidation. These oils exhibited a high level of unsaturated fatty acids, in contrast to a markedly reduced total content of saturated fatty acids.
Construction of a novel disulfidptosis and cuproptosis-related lncRNA signature for predicting the clinical outcome and immune response in stomach adenocarcinoma
Authors: Qu Caihao , Yan Xin , Tang Futian , Li Yumin 
Published: February 2025

Abstract

Background
Disulfidptosis, a newly discovered form of cell death resulting from disulfide stress, remains unclear in its role in stomach adenocarcinoma (STAD). This study aimed to establish a novel disulfidptosis and cuproptosis-related lncRNAs (DCRLs) signature for STAD.

Methods
We sourced RNA-seq data for STAD from the The Cancer Genome Atlas (TCGA) repository. STAD samples underwent nonnegative matrix factorization (NMF) clustering to identify distinct molecular subgroups, followed by Lasso-Cox regression to construct a prognostic model for DCRLs. Subsequently, the model’s clinical predictive capacity was evaluated using a nomogram. The expression of risk lncRNAs was validated via quantitative reverse transcription polymerase chain reaction (qRT-PCR).

Results
The samples were classified into three molecular subtypes based on DCRLs, with the C1 subtype demonstrating the worst prognosis. We identified four independent prognostic lncRNAs (AC016394.2, NUTM2A-AS1, OIP5-AS1, and LIMS1-AS1) and constructed a prognostic risk model. Survival analysis revealed that high-risk patients had a poorer prognosis. The model’s risk score was strongly correlated with the tumor mutational burden (TMB), microsatellite instability (MSI), immune subtypes, and tumor-infiltrating immune cells (TIICs) in the tumor microenvironment (TME). Analysis utilizing the Tumor Immune Dysfunction and Exclusion (TIDE) revealed a higher risk of tumor immune evasion among high-risk patients. Moreover, the expression levels of four risk lncRNAs were higher in the majority of gastric cancer cell lines compared to normal cell lines.

Conclusion
Our study establishes a risk model that effectively predicts clinical outcomes and immune response in STAD.
Cardiac structure and function 1.5 years after COVID-19: results from the EPILOC study
Authors: Schellenberg Jana , Matits Lynn , Bizjak Daniel A. , Deibert Peter , Friedmann-Bette Birgit , Göpel Siri , Merle Uta , Niess Andreas , Frey Norbert , Morath Oliver , Erz Gunnar , Peter Raphael S. , Nieters Alexandra , Rothenbacher Dietrich , Kern Winfried V. , Steinacker Jürgen M. 
Published: February 2025

Abstract

Purpose
Impaired left and right ventricular (LV/RV) function during acute SARS-CoV-2 infection has been predominantly reported in hospitalized patients, but long-term cardiac sequelae in large, well-characterized cohorts remain inconclusive. This study evaluated cardiac structure and function in individuals with post-Coronavirus disease (COVID) syndrome (PCS) compared to recovered controls (CON), focusing on associations with cardiopulmonary symptoms and rapid physical exhaustion (RPE).

Methods
This multicenter, population-based study included 1154 participants (679 PCS, 475 age- and sex matched CON; mean age 49 ± 12 years; 760 women) 1.5 years post-infection. Transthoracic echocardiography assessed LV global longitudinal strain (GLS), RV GLS and RV free wall strain (FWS), and other measures. Cardiopulmonary exercise testing (CPET) measured maximum respiratory oxygen uptake (VO2max) as a marker of cardiopulmonary fitness.

Results
PCS participants exhibited significantly lower LV GLS (-20.25% [-21.28 – -19.22] vs. -20.73% [-21.74 – -19.72], p = 0.003), reduced diastolic function (E/A 1.16 [1.04–1.27] vs. 1.21 [1.1–1.32], p = 0.022) and decreased TAPSE (24.45 mm [22.14–26.77] vs. 25.05 mm [22.78–27.32], p = 0.022) compared to CON, even after adjusting for confounders. RV strain values were similar between groups. LV GLS correlated inversely with VO2max (p = 0.004) and positively with RPE (p = 0.050), though no associations were observed with other cardiopulmonary symptoms.

Conclusions
This study demonstrates subtle yet consistent reductions in LV function, specifically LV GLS and diastolic function, and exercise capacity in PCS compared to CON. While these changes are within reference ranges, their potential impact on clinical outcomes warrants further investigation. These findings highlight the need for cardiac assessments and long-term follow-up in symptomatic PCS patients.