bluuebunny/crossref_metadata_2025_split huggingface dataset:
False Identification of (Anti)aromaticity in Polycyclic Molecules in Ground and Excited States Through Incorrect Use of NICS
Authors: Mayer Péter J. , Ottosson Henrik 
Published: February 2025

ABSTRACTAromaticity is a key concept in physical organic chemistry. However, as it cannot be measured directly, it is assessed indirectly via other properties (energetic, electronic, geometric and magnetic). Although these properties describe aromaticity, they are not solely related to aromaticity as the observed values also can stem from, for example, magnetically induced local currents at certain atoms or groups, or strain in the σ‐skeleton. This can lead to misinterpretations. Here, we highlight a pitfall in the (anti)aromaticity assessment of polycyclic molecules when it is mainly based on nucleus independent chemical shifts (NICSs). The NICS index can be misinterpreted to indicate ‘aromaticity’ or ‘antiaromaticity’ in nonaromatic rings as a result of paratropic or diatropic ring currents in adjacent rings. We explore if such false indications by NICS are (i) stronger in Baird‐aromatic or ‐antiaromatic excited states (mainly triplet and quintet, but also singlet) than in closed‐shell singlet ground states, and (ii) if a paratropic ring current in an adjacent ring causes stronger or weaker false ‘aromaticity’ than a diatropic one causes false ‘antiaromaticity’. Based on our computations we conclude that larger aromatic rings in all types of states (e.g., a triplet state Baird‐aromatic cyclooctatetraene ring) have greater influence than smaller ones, yet, we see no indication that the effect is stronger in excited states. Instead, annulene rings are more influential in their paratropic (antiaromatic) states, regardless if ground or excited states, than in their diatropic (aromatic) ones.
Self‐Assembled Micellar Aggregates From Star‐Shaped Copolymers Decorated With Cholesterol
Authors: Morelos‐Ramírez Isabel , Cortez‐Lemus Norma A. 
Published: February 2025

ABSTRACTIn this work, we synthesized star‐shaped triblock copolymers based on poly(ε‐caprolactone) (PCL), poly(2‐hydroxyethyl acrylate) (PHEA), and poly(N‐acryloyl D‐glucosamine) (PAGA). PCL macro‐RAFT agent was chain extended with 2‐hydroxyethyl acrylate (HEA) via RAFT polymerization, followed by N‐acryloyl D‐glucosamine (AGA) to achieve the triblock. The length of the PHEA block was varied from DP = 2–59 per arm. The self‐assembly behavior of PCL‐b‐PHEA diblock copolymer was studied in deionized water. By AFM, large semi‐spherical micellar aggregates with a diameter of approximately 318–238 nm were observed. Some of these copolymers were decorated with cholesterol. PHEA block was mainly incorporated as a template to anchor cholesterol (Chol) and provide amphiphilic properties to the diblock, facilitating efficient extension of polymerization of AGA. The content of cholesterol conjugated in the PHEA block was 2.5%. It was found that the micellar aggregates prepared with the cholesterol‐decorated diblock practically tripled their diameter. By introducing the PAGA block, the micellar aggregates reduced their size (111–136 nm in diameter), improved colloidal stability, and turned into a material with unique characteristics that can be used as nanocarriers of therapeutic agents.
Structural Insight Into the SKP1‐CUL1‐FBXO3‐RBX1 Complex
Authors: Wei Jiajia , Xu Chao 
Published: February 2025

ABSTRACTThe cryo‐EM structure of human SCFFBXO3, which consists of CUL1, RBX1, SKP1 and FBXO3 was solved at a nominal resolution of 3.70 Å. Although a previous study reported the crystal structure of the FBXO3 ApaG domain, how FBXO3 is incorporated into the SCF complex remains elusive. In the cryo‐EM structure of SCFFBXO3, the F‐box domain of FBXO3 primarily associates with SKP1 via extensive hydrophobic interactions and interacts with the N‐terminal region of CUL1 via hydrophobic interactions. The weak cryo‐EM map of the RBX1 globular region is close to the FBXO3 ApaG domain, suggesting that unmodified SCFFBXO3 exhibits a closed conformation and that CUL1 neddylation is likely required to achieve high E3 activity. The structural study provides insight into the assembly of SCFFBXO3 and its activation mediated by CUL1 neddylation.
Risk analysis of climate change effects on chemical processes
Authors: Cetinyokus Saliha , Asci Nurhan Arık , Cetinyokus Tahsin 
Published: February 2025

AbstractIn this study, risk analysis of the effects of climate change on process accidents was aimed and a methodology was proposed in this context. Firstly, process accidents between 2008 and 2023 were analyzed through databases. Then, the province and organization where the risk analysis studies will be performed were selected. In the last stage, risk analysis was carried out using damage analysis, event tree analysis, and consequence analysis techniques. A case study of the proposed methodology was also performed in Izmir, considering the flood disaster map of Türkiye, industrial organizations' locations within the scope of the legislation, and fragile equipment. The atmospheric gasoline tank in the sample organization was found to be the riskiest against flooding with its critical fill rate (CFL: 27%), fragility (ψ: 36%), and frequency of loss of containment (fLOC: 7.10 × 10−4/year) from the damage analysis. With event tree analysis, toxic release (7.09 × 10−7/year), pool fire (4.03 × 10−7/year), flash fire (3.44 × 10−5/year), and vapor cloud explosion (2.11 × 10−5/year) accident probabilities were determined. The consequence analysis showed lethal effects at a distance of 302 m. The sample organization met the regulatory threshold value (10−4/year), and no additional measures were required.
Prevalence and diversity of mite ectoparasites of house mice (Mus musculus L.) in urban environments in New Jersey, USA
Authors: Yu Jin‐Jia , OConnor Barry M , Sarker Souvic , Toledo Alvaro , Pan Xiaodan , Wang Changlu 
Published: February 2025

AbstractBACKGROUNDHouse mice, Mus musculus L., carry ectoparasites that cause dermatitis and can vector human diseases. Nevertheless, there is little information on the prevalence and diversity of ectoparasites from house mice living in urban environments. We collected and identified ectoparasites from house mice trapped in apartment buildings and a chicken breeding building in three cities in New Jersey, USA. Two blood‐sucking mite species were genetically barcoded to facilitate future species determination.RESULTSA total of 189 house mice were trapped in apartment buildings while 113 mice were trapped in or around a chicken breeding building. Mites were the only ectoparasites found on house mice. The mite infestation rates ranged between 25% and 89%, and the mite species richness was between 1.0 ± 0.0 and 2.2 ± 0.1 per mouse among the study sites. The four mite species identified were Myocoptes musculinus (Koch), Myobia murismusculi (Schrank), Echinonyssus butantanensis (Fonseca), and the house mouse mite (Liponyssoides sanguineus [Hirst]). The house mouse mite was the only medically important mite found in this study. It was found only in apartment buildings with a prevalence between 30% and 79% and a mean density between 2.6 ± 0.6 and 8.5 ± 1.2 per host.CONCLUSIONThis study represents the first records of both E. butantanensis and the house mouse mite on house mice in New Jersey. This is significant as the house mouse mite has been documented to present a potential human health risk when there is a high prevalence in occupied buildings. © 2025 Society of Chemical Industry.
Regulatory Guidelines for the Analysis of Therapeutic Peptides and Proteins
Authors: Elsayed Yomnah Y. , Kühl Toni , Imhof Diana 
Published: February 2025

ABSTRACTPeptides and proteins have become increasingly important in the treatment of various diseases, including infections, metabolic disorders, and cancers. Over the past decades, the number of approved peptide‐ and protein‐based drugs has grown significantly, now accounting for about 25% of the global pharmaceutical market. This increase has been recorded since the introduction of the first therapeutic peptide, insulin, in 1921. Therapeutic peptides and proteins offer several advantages over small molecule drugs, including high specificity, potency, and safety; however, they also face challenges related to instability in liquid formulations. To address this issue, numerous formulation techniques have been developed to enhance their stability. In either state, physical and chemical characterization of the peptide or protein of interest is crucial for ensuring the identity, purity, and activity of these therapeutic agents. Regulatory bodies such as the FDA, ICH, and EMA have established guidelines for the analysis, stability testing, and quality control of peptides and biologics to ensure the safety and effectiveness of these drugs. In the present review, these guidelines and the consequences thereof are summarized and provided to support the notion of developing tailored bioanalytical workflows for each peptide or protein drug.
PBPK‐Led Assessment of Antimalarial Drug Concentrations in Breastmilk: A Strategy for Optimal Use of Prediction Methods to Guide Decision Making in an Understudied Population
Authors: Almond Lisa M. , Abduljalil Khaled , Pansari Amita , Kusmider Beata , Jones Hannah M. , Rowland Yeo Karen , Gardner Iain , Faisal Muhammad , Marrast Anne Claire , El Gaaloul Myriam , Möhrle Jörg J. , Abla Nada 
Published: February 2025

ABSTRACTTreatment of breastfeeding mothers with malaria is challenging due to the lack of information describing drug exposure in milk and the daily dose to the breastfed infant. Physiologically based pharmacokinetic (PBPK) modeling was used to predict milk‐to‐plasma (M/P) ratios, infant daily doses (IDD) and relative infant doses (RID) for five antimalarials with clinical lactation data (chloroquine, pyrimethamine, piperaquine, mefloquine and primaquine). In all cases, RID was correctly categorized as above or below the WHO proposed cut‐off of 10% using two prediction models. Predicted M/P ratios were within 2‐fold of observations for 63% of studies using both models (75% and 100% were within 3‐fold for Models 1 and 2, respectively). M/P ratios, IDD and RID were predicted prospectively for seven antimalarials. RID was < 10% for amodiaquine, dihydroartemisinin, proguanil, and pyronaridine, and > 10% for lumefantrine and tafenoquine. For atovaquone, RID was > 10% with Model 1 but not Model 2. Predicted IDD were considerably lower than licensed doses for infants except for lumefantrine (Model 2) and tafenoquine (not licensed in < 2 years). Predictions were sensitive to drug properties (plasma protein binding and lipophilicity) and milk properties (creamatocrit and pH). This analysis demonstrates the utility of PBPK to predict milk exposure in the absence of clinical lactation information. These prediction methodologies can be used, alongside any licensed dosing information for < 1 year‐olds, to evaluate whether a clinical lactation study is necessary and to inform drug label or policy recommendations. The ultimate goal is to better inform optimal treatment for lactating women supporting malaria eradication.
Comparing Scientific Machine Learning With Population Pharmacokinetic and Classical Machine Learning Approaches for Prediction of Drug Concentrations
Authors: Valderrama Diego , Teplytska Olga , Koltermann Luca Marie , Trunz Elena , Schmulenson Eduard , Fritsch Achim , Jaehde Ulrich , Fröhlich Holger 
Published: February 2025

ABSTRACTA variety of classical machine learning (ML) approaches has been developed over the past decade aiming to individualize drug dosages based on measured plasma concentrations. However, the interpretability of these models is challenging as they do not incorporate information on pharmacokinetic (PK) drug disposition. In this work we compare drug plasma concentraton predictions of well‐known population PK (PopPK) modeling with classical machine learning models and a newly proposed scientific machine learning (MMPK‐SciML) framework. MMPK‐SciML allows to estimate PopPK parameters and their inter‐individual variability (IIV) using multimodal covariate data of each patient and does not require assumptions about the underlying covariate relationships. A dataset of 541 fluorouracil (5FU) plasma concentrations as example for an intravenously administered drug and a dataset of 302 sunitinib and its active metabolite concentrations each as example for an orally administered drug were used for analysis. Whereas classical ML models were not able to describe the data sufficiently, MMPK‐SciML allowed us to obtain accurate drug plasma concentration predictions for test patients. In case of 5FU, goodness‐of‐fit shows that the MMPK‐SciML approach predicts drug plasma concentrations more accurately than PopPK models. For sunitinib, we observed slightly less accurate drug concentration predictions compared to PopPK. Overall, MMPK‐SciML has shown promising results and should therefore be further investigated as a valuable alternative to classical PopPK modeling, provided there is sufficient training data.
Physical Activity and Depression in Mothers of a Child With a Special Health Care Need: Informing Future Interventions
Authors: Black Brianna J. , Walch Tanis J. , Dodds Robin L. , Fitzgerald John S. 
Published: February 2025

AbstractApproximately one in five children in the United States has a special health care need. Mothers of children with special health care needs have worse mental and physical health compared to other mothers. Physical activity (PA) can improve depressive symptoms (DS) and overall health; however, little is known about the acceptability of PA interventions in these mothers. Therefore, the primary aim of this cross‐sectional study was to understand the use of PA in mothers of a child with a special health care need to cope with DS. Specifically, this study examined PA norms, interests, and rationale for participation PA in 348 mothers (age = 39.3 ± 7.3 years; White = 92%; Midwest = 80.1%; employed = 59.2%; prenatal or at birth diagnosis = 51.7%). Most mothers reported meeting PA guidelines before pregnancy but not during pregnancy, postpartum, and currently, and a majority reported elevated DS. Most mothers (85%) of expressed interest in using PA and yoga to cope with DS. The majority of mothers’ viewed PA as a means to increase health and fitness to meet the needs of their children, though they failed to meet the levels of PA associated with DS reduction. Future initiatives should consider population‐specific PA norms, interests, and rationales to increase the salience of meeting PA recommendations in this population.
Heart Rate Variability in Pulmonary Arterial Hypertension
Authors: Gyawali Bishal , Roto Dominick , Lachant Michael , White R. James , Lachant Daniel 
Published: February 2025

ABSTRACTResting heart rate has been incorporated in REVEAL risk assessment. Rest and sleep heart rate variability (HRV) measured in the home setting could provide early insight into worsening physiology in patients with pulmonary arterial hypertension (PAH). We hypothesized continuous HRV monitoring in the home setting for 7 days would be a treatment responsive measure and be associated with outcomes in PAH. This was a prospective observational study completed at the University of Rochester. We recruited two groups, one with stable background therapy and another with therapy intensification during the study. MC10 Biostamp (continuous electrocardiogram heart rate monitoring) was worn for 7 days at baseline and follow up; stable patients completed monitoring twice within 4 weeks while treatment intensification patients were assessed 3 months later. HRV was calculated using MC10 proprietary algorithm. Baseline, follow up, and changes in heart rate and HRV (rest and sleep) were compared between the groups and correlated to clinical outcomes at 2 years. Periods of activity were excluded from analysis. Non‐parametric testing was performed. Twenty‐four (10 stable and 14 treatment intensification) PAH patients had paired monitoring sessions during sleep and rest. There were no statistical differences in heart rate or HRV values at baseline or follow‐up within either stable PAH patients or those requiring treatment escalation. Additionally, the change in heart rate from baseline to follow‐up did not differ significantly between the two groups. There was no difference in HRV between patients who had clinical worsening (parenteral therapy, hospitalization, or death) within 2 years, while elevated rest and sleep heart rate did predict clinical worsening at 2 years. Unlike left ventricular systolic failure, continuous HRV for 7 days in the home setting does not appear to improve assessment in PAH, and functional testing appears to be a better way to assess treatment response and risk for clinical worsening.
DFT Investigations of Non‐Toxic Perovskites RbZnX3 (X = F, Cl, and Br): Analyzing the Structural, Electrical, Optical, Mechanical, and Thermodynamic Properties for Suitable Optoelectronic Applications
Authors: Parosh Md. Bayjid Hossain , Mansur Mohshina Binte , Nisha Nusrat Jahan , Ovi Istiak Ahmed , Islam Md. Jahirul , Al‐Humaidi Jehan Y. , Islam Md. Rasidul 
Published: February 2025

ABSTRACTComparative exploration of structural, population analysis, mechanical, electronic, optical, and magnetic properties of a zinc‐based single, non‐toxic, inorganic halide‐based novel perovskite compound RbZnX3 (X = F, Cl, and Br) without applying pressure by using GGA‐PBE functional within the CASTEP code. Systematic investigations show mechanically stable compound with lattice parameters of the unit cell 4.25, 5.01, 5.50 Å, with indirect bandgaps of 3.637, 1.387, 0.103 eV for RbZnF3, RbZnCl3, and RbZnBr3 respectively. Band gap data shows that RbZnX3 is a semiconductor in nature, and RbZnCl3 can be an ideal photovoltaic material. From CDD analysis, all three perovskites show a combination of metallic and ionic bonding. Computed optical properties ensure this compound is beneficial in PES and EUV‐based applications, like‐ anti‐reflection surface coating and optoelectronics like solar cells, and it can be a promising element in radiation shielding, spectroscopy, and biotech fields, as well as in high absorption and infrared sectors. High reflectivity makes them suitable as solar cell coating material. Mechanical properties ensure these studied elements' ductility, machinability, and anisotropy. Absorption and reflectivity diminish where energy loss is maximum. For being diamagnetic, it is for superconductors, electromagnetic shielding, and materials testing sectors. Moreover, this study focuses on various applications and possibilities of this compound. Materials are found ductile and RbZnF3 has an excellent shear and bulk modulus. RbZnF3 exhibits more significant fracture and plastic deformation resistance than RbZnCl3 and RbZnBr3. Moderate elasticity, flexibility, and strength make these suitable for various applications. The phonon calculation indicates that RbZnF3 exhibits dynamic stability, whereas instability has been observed in RbZnCl3 and RbZnBr3. An increase in Debye temperature correlates with improved elastic modulus, elevated sound velocity, and higher melting temperature. RbZnBr3 shows higher heat capacity at (T < < θD) and shows higher energy dispersion or entropy.
Structures and Electronic Properties of TMPb16−/0/+ (TM = Sc, Y, Ti, Zr, Hf) Clusters
Authors: Wang Chaoyong , Yong Gan , Li Yanbin , Qi Fuhao , Du Hanyu , Zhao Jun , Guo Junji , Wang Kai 
Published: February 2025

ABSTRACTIn this work, the structures and electronic properties of anionic, neutral, and cationic TMPb16−/0/+ (TM = Sc, Y, Ti, Zr, Hf) clusters were studied through a genetic algorithm (GA) code with density functional theory (DFT) calculations. The results show that anionic TMPb16− (TM = Sc, Y, Ti, Zr) and neutral TMPb16 (TM = Ti, Zr, Hf) clusters adopt the Frank–Kasper (FK) polyhedron as the geometric structure, while TMPb16 (TM = Sc, Y, Hf−) and all cationic states of these clusters prefer a fullerene‐like bitruncated square trapezohedron. In these clusters, the gain and loss of electrons in transition metals (TM) are similar and very small, with only Hf atom as the electron donor. The average binding energy of cationic TMPb16 is 0.02 and 0.1 eV higher than that of its anionic and neutral states, respectively. All these TMPb16 (TM = Sc−, Y−, Ti, Zr, Hf) clusters with 68 electrons show superatomic features with the electronic shell configuration of (1S)2(1P)6(1D)10(1F)14(2S)2(1G)18(2P)6(2D)10 as same as that of TMSn16 (TM = Sc−, Y−, Ti, Zr, Hf) clusters.
Rapidly Progressive Pulmonary Alveolar Proteinosis Following Cryptococcal Infection: Case Report and Literature Review
Authors: Brookes Samuel Cartmel , Sadler Alexandra , Troelnikov Alexander , Hissaria Pravin , Brown Michael Vickery , Nguyen Phan , Kim Julia , Sarkar Paroma 
Published: February 2025

ABSTRACTPulmonary alveolar proteinosis (PAP) is a rare disease caused by accumulation of sediment within alveoli. Cryptococcosis a fungal infection typically presenting with central nervous system (CNS) and pulmonary disease. Granulocyte‐macrophage colony‐stimulating factor antibodies are associated with PAP and elevated risk of cryptococcosis. The usual interval from cryptococcal infection to the onset of PAP spans several years. Here, we describe a case of a 24‐year‐old Aboriginal Australian woman with no prior medical history, who presented with seizures from CNS cryptococcosis, and subsequently developed rapidly progressive hypoxic respiratory failure secondary to autoimmune‐PAP within weeks of initial presentation. The rate and degree of respiratory failure necessitated urgent bilateral whole lung lavage (WLL) whilst on venovenous‐extracorporeal membrane oxygenation. Our report hopes to increase recognition of PAP in the Australian population, document the utility and risks of bilateral WLL in the critically unwell patient and provide an updated literature review of PAP and cryptococcal infection.
Assessment in physics education research: Trends, patterns, and future directions
Authors: Nurjanah Siti , Sultan Jumriani , Arriza Lovieanta , Suardi Izzul Kiram , Ramadhani Shaufi , Seran D’aquinaldo Stefanus Fani , Rashid Salman 
Published: February 2025

AbstractAssessment plays a fundamental role in physics education, with extensive research exploring its various dimensions. Despite this extensive research, a comprehensive bibliometric analysis synthesising trends and identifying research gaps is lacking. This study addresses this need by examining trends, patterns, and future directions in physics education assessment through a bibliometric approach. The analysis included 96 eligible publications from the Scopus database spanning 19 years (2006–2023), utilising the R package biblioshiny and VOSviewer software for analysis. Publication trends have shown positive growth and are projected to continue increasing. Key research areas encompassed the development and integration of assessment instruments, predictive modelling for student performance evaluation, and technological applications in physics education assessment. While publication numbers have grown, the analysis revealed limited international collaboration, suggesting opportunities for expanded cross‐border research partnerships. The study identified five distinct research clusters within physics education assessment, emphasising innovative assessment techniques, technology‐enhanced learning experiences, and the alignment of assessments with both curricular objectives and real‐world applications. Recommendations for future research include developing more adaptive and personalised assessment frameworks, integrating emerging technologies, particularly artificial intelligence, into learning environments, and promoting interdisciplinary approaches that bridge assessment and instruction. This study provides a valuable roadmap for future research initiatives aimed at enhancing assessment practices in physics education.