bluuebunny/crossref_metadata_2025 huggingface dataset:
A novel method for rapid estimation of active bone marrow dose for radiotherapy patients in epidemiological studies
Authors: Yeom Yeon Soo , Braunstein Lior , Morton Lindsay M. , Bolton Kelly L. , Choi Ji Won , Choi Hyeong Yun , Greenstein Natasha , Lee Choonsik
Published: May 2024

Background

In a dedicated effort to improve the assessment of clonal hematopoiesis (CH) and study leukemia risk following radiotherapy, we are developing a large‐scale cohort study among cancer patients who received radiation. To that end, it will be critical to analyze dosimetric parameters of red bone marrow (ABM) exposure in relation to CH and its progression to myeloid neoplasms, requiring reconstruction method for ABM doses of a large‐scale patients rapidly and accurately.

Purpose

To support a large‐scale cohort study on the assessment of clonal hematopoiesis and leukemia risk following radiotherapy, we present a new method for the rapid reconstruction of ABM doses of radiotherapy among cancer patients.

Methods

The key idea of the presented method is to segment patient bones rapidly and automatically by matching a whole‐body computational human phantom, in which the skeletal system is divided into 34 bone sites, to patient CT images via 3D skeletal registration. The automatic approach was used to segment site‐specific bones for 40 radiotherapy patients. Also, we segmented the bones manually. The bones segmented both manually and automatically were then combined with the patient dose matrix calculated by the treatment planning system (TPS) to derive patient ABM dose. We evaluated the performance of the automatic method in geometric and dosimetric accuracy by comparison with the manual approach.

Results

The pelvis showed the best geometric performance [volume overlap fraction (VOF): 52% (mean) with 23% (σ) and average distance (AD): 0.8 cm (mean) with 0.5 cm (σ)]. The pelvis also showed the best dosimetry performance [absorbed dose difference (ADD): 0.7 Gy (mean) with 1.0 Gy (σ)]. Some bones showed unsatisfactory performances such as the cervical vertebrae [ADD: 5.2 Gy (mean) with 10.8 Gy (σ)]. This impact on the total ABM dose, however, was not significant. An excellent agreement for the total ABM dose was indeed observed [ADD: 0.4 Gy (mean) with 0.4 Gy (σ)]. The computation time required for dose calculation using our method was robust (about one minute per patient).

Conclusions

We confirmed that our method estimates ABM doses across treatment sites accurately, while providing high computational efficiency. The method will be used to reconstruct patient‐specific ABM doses for dose‐response assessment in a large cohort study. The method can also be applied to prospective dose calculation within a clinical TPS to support clinical decision making at the point of care.
Enhancing quality and speed in database‐free neural network reconstructions of undersampled MRI with SCAMPI
Authors: Siedler Thomas M. , Jakob Peter M. , Herold Volker
Published: May 2024

Purpose

We present SCAMPI (Sparsity Constrained Application of deep Magnetic resonance Priors for Image reconstruction), an untrained deep Neural Network for MRI reconstruction without previous training on datasets. It expands the Deep Image Prior approach with a multidomain, sparsity‐enforcing loss function to achieve higher image quality at a faster convergence speed than previously reported methods.

Methods

Two‐dimensional MRI data from the FastMRI dataset with Cartesian undersampling in phase‐encoding direction were reconstructed for different acceleration rates for single coil and multicoil data.

Results

The performance of our architecture was compared to state‐of‐the‐art Compressed Sensing methods and ConvDecoder, another untrained Neural Network for two‐dimensional MRI reconstruction. SCAMPI outperforms these by better reducing undersampling artifacts and yielding lower error metrics in multicoil imaging. In comparison to ConvDecoder, the U‐Net architecture combined with an elaborated loss‐function allows for much faster convergence at higher image quality. SCAMPI can reconstruct multicoil data without explicit knowledge of coil sensitivity profiles. Moreover, it is a novel tool for reconstructing undersampled single coil k‐space data.

Conclusion

Our approach avoids overfitting to dataset features, that can occur in Neural Networks trained on databases, because the network parameters are tuned only on the reconstruction data. It allows better results and faster reconstruction than the baseline untrained Neural Network approach.
The Diagnosis of Granulomatosis With Polyangiitis When Serology and Biopsies are Negative
Authors: Teames Charles , Highland Julie , Cox Daniel , Elstad Mark , Koening Curry , Smith Marshall
Published: May 2024

Objective

Granulomatosis with polyangiitis (GPA) is a potentially fatal condition which often manifests in the head and neck. Currently, diagnosis relies on antineutrophil cytoplasmic autoantibody (c‐ANCA) serology and mucosal or renal biopsy. However, a significant proportion of patients with GPA limited to the head and neck are seronegative and biopsy negative. This study evaluates the role of clinical diagnosis of GPA in the absence of positive laboratory findings.

Study Design

Case series with chart review.

Setting

Academic Tertiary Medical Center.

Methods

This was a retrospective review of 143 patients treated in an outpatient otolaryngology clinic at a tertiary care hospital for known or suspected GPA from 1998 to 2021. Presenting symptoms, C‐ANCA status at initial presentation, biopsy results, long‐term serology results, and time to initiation of treatment were analyzed.

Results

Twenty‐six of 143 (18.2%) patients were seronegative; only 3 of these patients (12%) had positive biopsies. Seventeen (73.9%) of these patients presented with nasal and sinus disease and 12 (52.2%) presented with airway involvement. Only 4 (17.4%) patients had renal involvement. Delay in treatment of patients with negative laboratory workup ranged from 0 months to 11 years. All patients who were seronegative and/or biopsy negative at presentation responded clinically to immunosuppressive therapy.

Conclusion

GPA cases are often limited to the upper respiratory tract, making diagnosis difficult, particularly in seronegative patients. These results suggest that, when GPA is suspected, despite negative serology, the diagnosis of GPA should be made on clinical grounds, and empiric therapy encouraged to prevent delay in treatment.
Consumers' variety‐seeking behaviors under time pressure: Based on regulatory focus and excitement levels
Authors: Yang Yi‐weng , Liu Jia , Wang Yi
Published: May 2024

Variety‐seeking behavior has received substantial attention in marketing literature. Although various explanations of the causes of variety‐seeking explore the influence of consumers' internal psychological characteristics on behavioral decisions, few studies have been conducted on external factors. With the fast pace of modern life and the increasing trend of online shopping, consumers often face time constraints when making purchasing decisions. This study examines the impact of time pressure as a significant external environmental factor on consumers' variety‐seeking behavior. A conceptual framework is developed based on construal level theory to uncover the influencing mechanism of time pressure on variety‐seeking behavior while also considering the effects of the consumer's personality and emotional state. We conducted two experiments to investigate the moderating effect of regulatory focus from the personality perspective and excitement level from the emotional state perspective. Study 1 found that time pressure significantly affects variety‐seeking behavior. Additionally, consumers with prevention regulatory focus tend to exhibit more variety‐seeking behavior when not under time pressure. Study 2 supports the main effect and shows that the level of excitement affects the impact of time pressure on variety‐seeking behavior. Therefore, this study contributes to the literature on consumer behavior and purchasing decisions by presenting a robust theoretical framework that provides practical insights and implications for enterprise managers.
Enhancing energy storage property of polypropylene‐based sandwich composites with surface‐modified nonzero dimensional nanomaterials
Authors: Bai Yating , Zhao Hang , Yin Lei , Bai Jinbo
Published: May 2024

Polypropylene (PP) is a classical organic material for dielectric capacitor, exhibiting typical linear charge–discharge characteristics. However, its low energy density fails to meet the operating requirements of high‐power and energy storage systems. In this study, techniques such as spray‐coating, lamination hot‐pressing, melt blending, and in situ melt‐drawing are employed to fabricate PP‐based sandwich‐structured composite dielectrics. The outer layers consist of BN nanosheets (BNNSs)/PP composite, while the middle layer comprises Ba0.7Sr0.3TiO3@Polydopamine (BST@PDA)/PP. The introduction of BNNSs with a wide bandgap improves the breakdown strength of composites. BST@PDA increases the overall polarization of the composites and alleviates the local electric field concentration caused by hetero‐interfacial field distortion. When the filling concentration of BNNSs is 0.10 wt% and that of BST@PDA nanowires is 3 wt%, the composite demonstrates a high dielectric constant and low dielectric loss. Additionally, the sandwich‐structured composite, exhibiting a high charge–discharge efficiency of 97.80%, presents enhanced breakdown strength (Eb ~ 453 MV/m) and increased energy storage density (Ue ~ 5.67 J/cm3), which are 39.38% and 189.29% higher than neat PP (325 MV/m, 1.96 J/cm3), respectively. This study offers a viable and efficient approach to augment the energy storage density of PP‐based dielectrics.
Allylthiourea‐mediated self‐healing hydrogels based on poly(vinyl alcohol): Enhanced cell viability/biocompatibility and sustained drug release
Authors: Yadav Paramjeet , Afgan Shere , Pal Krishtan , Jaiswal Sheetal , Goswami Pooja , Prakash Ravi , Kumar Rajesh , Koch Biplob , Maiti Pralay
Published: May 2024

Hydrogel‐based materials represent promising candidates for drug delivery. In our research, we synthesized a series of hydrogels—PVATU‐1 (2:1), PVATU‐2 (1:1), and PVATU‐3 (0.5:1)—by adjusting the poly(vinyl alcohol) (PVA) ratio while maintaining a constant ratio of allylthiourea (ATU) monomer and glutaraldehyde cross‐linker, aiming to understand their impacts on gelation. These PVATU hydrogels displayed impressive swelling in neutral conditions and exhibited visible self‐healing capabilities. Notably, PVATU‐1 shows superior mechanical strength among the variants. Surface analysis using AFM and SEM unveiled porous structures within the hydrogels, while thermal stability tests indicated their resilience up to 200°C. DSC analysis revealed minimal variation in glass transition temperatures (Tg), affirming stability. A distinct endothermic peak around 250–350°C across all hydrogels confirmed their semi‐crystalline nature, corroborated by powder XRD. Noteworthy, PVATU‐1 demonstrated optimal loading and releasing efficiency for levofloxacin, with 74.5% loading and 82.8% releasing efficiency within 18 h. Biocompatibility assessments on HeLa cells affirmed the nontoxicity of PVATU hydrogel treatments.
One‐shot design elevates functional expression levels of a voltage‐gated potassium channel
Authors: Weinstein Jonathan Jacob , Saikia Chandamita , Karbat Izhar , Goldenzweig Adi , Reuveny Eitan , Fleishman Sarel Jacob
Published: May 2024

Membrane proteins play critical physiological roles as receptors, channels, pumps, and transporters. Despite their importance, however, low expression levels often hamper the experimental characterization of membrane proteins. We present an automated and web‐accessible design algorithm called mPROSS (https://mPROSS.weizmann.ac.il), which uses phylogenetic analysis and an atomistic potential, including an empirical lipophilicity scale, to improve native‐state energy. As a stringent test, we apply mPROSS to the Kv1.2–Kv2.1 paddle chimera voltage‐gated potassium channel. Four designs, encoding 9–26 mutations relative to the parental channel, were functional and maintained potassium‐selective permeation and voltage dependence in Xenopus oocytes with up to 14‐fold increase in whole‐cell current densities. Additionally, single‐channel recordings reveal no significant change in the channel‐opening probability nor in unitary conductance, indicating that functional expression levels increase without impacting the activity profile of individual channels. Our results suggest that the expression levels of other dynamic channels and receptors may be enhanced through one‐shot design calculations.
The importance of input sequence set to consensus‐derived proteins and their relationship to reconstructed ancestral proteins
Authors: Nixon Charlotte , Lim Shion A. , Sternke Matt , Barrick Doug , Harms Michael J. , Marqusee Susan
Published: May 2024

A protein sequence encodes its energy landscape—all the accessible conformations, energetics, and dynamics. The evolutionary relationship between sequence and landscape can be probed phylogenetically by compiling a multiple sequence alignment of homologous sequences and generating common ancestors via Ancestral Sequence Reconstruction or a consensus protein containing the most common amino acid at each position. Both ancestral and consensus proteins are often more stable than their extant homologs—questioning the differences between them and suggesting that both approaches serve as general methods to engineer thermostability. We used the Ribonuclease H family to compare these approaches and evaluate how the evolutionary relationship of the input sequences affects the properties of the resulting consensus protein. While the consensus protein derived from our full Ribonuclease H sequence alignment is structured and active, it neither shows properties of a well‐folded protein nor has enhanced stability. In contrast, the consensus protein derived from a phylogenetically‐restricted set of sequences is significantly more stable and cooperatively folded, suggesting that cooperativity may be encoded by different mechanisms in separate clades and lost when too many diverse clades are combined to generate a consensus protein. To explore this, we compared pairwise covariance scores using a Potts formalism as well as higher‐order sequence correlations using singular value decomposition (SVD). We find the SVD coordinates of a stable consensus sequence are close to coordinates of the analogous ancestor sequence and its descendants, whereas the unstable consensus sequences are outliers in SVD space.
Protein purification via consecutive histidine–polyphosphate interaction
Authors: Zhou Zihao , Jin Jin , Deng Xu , Jia Zongchao
Published: May 2024

While nickel‐nitrilotriacetic acid (Ni‐NTA) has greatly advanced recombinant protein purification, its limitations, including nonspecific binding and partial purification for certain proteins, highlight the necessity for additional purification such as size exclusion and ion exchange chromatography. However, specialized equipment such as FPLC is typically needed but not often available in many laboratories. Here, we show a novel method utilizing polyphosphate (polyP) for purifying proteins with histidine repeats via non‐covalent interactions. Our study demonstrates that immobilized polyP efficiently binds to histidine‐tagged proteins across a pH range of 5.5–7.5, maintaining binding efficacy even in the presence of reducing agent DTT and chelating agent EDTA. We carried out experiments of purifying various proteins from cell lysates and fractions post‐Ni‐NTA. Our results demonstrate that polyP resin is capable of further purification post‐Ni‐NTA without the need for specialized equipment and without compromising protein activity. This cost‐effective and convenient method offers a viable approach as a complementary approach to Ni‐NTA.
Increased α2,3‐sialyl N‐glycosylated prostate‐specific membrane antigen (PSMA) in post‐DRE urine is associated with high grade group prostate cancer
Authors: Mackay Stephen , Oduor Ian O. , Burch Tanya C. , Main Brian P. , Troyer Dean A. , Semmes Oliver J. , Nyalwidhe Julius O.
Published: May 2024

Introduction

Aberrant glycosylation of proteins is an important hallmark in multiple cancers. Prostate‐specific membrane antigen (PSMA), a highly glycosylated protein with 10 N‐linked glycosylation sites, is an Food and Drug Administration approved theranostic for prostate cancer. However, glycosylation changes in PSMA that are associated with prostate cancer disease progression have not been fully characterized.

Methods

We investigated whether urinary PSMA sialylation correlate with high‐grade prostate cancer. Urine samples were collected from men after digital rectal examination (DRE) before prostate biopsy. Lectin‐antibody enzyme‐linked immunoassay was used to quantify α2,3‐sialyl PSMA in post‐DRE urine samples from subjects with benign prostate tumors, Grade Group 1 prostate cancer and those with Grade Group ≥2 disease.

Results

There are significant increases in α2,3‐sialylated PSMA in patients with Grade Group ≥2 disease compared to benign (p = 0.0009) and those with Grade Group 1 disease (p = 0.0063). There were no significant differences in α2,3‐sialyl PSMA levels between Grade Group 1 and benign prostate tumors (p = 0.7947).

Conclusions

Our study shows that there are significant differences in the abundance of α2,3‐sialylated PSMA in post‐DRE urines from disease stratified prostate cancer patients, and the increase is correlated with progression and disease severity. The detection of increased PSMA sialyation in post‐DRE urines from patients with higher Grade Group ≥2 disease states provides novel untapped potential for the development of prognostic biomarkers for prostate cancer. Specifically, quantitation of α2,3‐sialylated PSMA shows potential for discriminating between benign to intermediate grade disease, which is a significant clinical challenge in staging and risk stratification of prostate cancer.
Unraveling the interplay between the leucine zipper and forkhead domains of FOXP2: Implications for DNA binding, stability and dynamics
Authors: Perumal Cardon Maria , Thulo Monare , Buthelezi Sindisiwe , Naicker Previn , Stoychev Stoyan , Lakhi Aasiya , Fanucchi Sylvia
Published: May 2024

FOXP2 is a transcription factor associated with speech and language. Like other FOX transcription factors, it has a DNA binding region called the forkhead domain (FHD). This domain can exist as a monomer or a domain swapped dimer. In addition to the FHD, the leucine zipper region (LZ) of FOXP2 is also believed to be associated with both DNA binding and oligomerization. To better understand the relationship between DNA binding and oligomerization of FOXP2, we investigated its structure, stability and dynamics, focusing specifically on the FHD and the LZ. We did this by using two constructs: one containing the isolated FHD and one containing both the LZ and the FHD (LZ‐END). We demonstrate in this work, that while the FHD maintains a monomeric form that is capable of binding DNA, the LZ‐END undergoes a dynamic transition between oligomeric states in the presence of DNA. Our findings suggest that FOXP2's LZ domain influences DNA binding affinity through a change in oligomeric state. We show through hydrogen exchange mass spectroscopy that certain parts of the FHD and interlinking region become less dynamic when in the presence of DNA, confirming DNA binding and oligomerization in these regions. Moreover, the detection of a stable equilibrium intermediate state during LZ‐END unfolding supports the idea of cooperation between these two domains. Overall, our study sheds light on the interplay between two FOXP2 domains, providing insight into the protein's ability to respond dynamically to DNA, and enriching our understanding of FOXP2's role in gene regulation.
The effects of oxygenation on acute vasodilator challenge in pulmonary arterial hypertension
Authors: Rockstrom Matthew D. , Jin Ying , Peterson Ryan A. , Hountras Peter , Badesch David , Gu Sue , Park Bryan , Messenger John , Forbes Lindsay M. , Cornwell William K. , Bull Todd M.
Published: May 2024

Identification of long‐term calcium channel blocker (CCB) responders with acute vasodilator challenge is critical in the evaluation of patients with pulmonary arterial hypertension. Currently there is no standardized approach for use of supplemental oxygen during acute vasodilator challenge. In this retrospective analysis of patients identified as acute vasoresponders, treated with CCBs, all patients had hemodynamic measurements in three steps: (1) at baseline; (2) with 100% fractional inspired oxygen; and (3) with 100% fractional inspired oxygen plus inhaled nitric oxide (iNO). Those meeting the definition of acute vasoresponsiveness only after first normalizing for the effects of oxygen in step 2 were labeled “iNO Responders.” Those who met the definition of acute vasoresponsiveness from a combination of the effects of 100% FiO2 and iNO were labeled “oxygen responders.” Survival, hospitalization for decompensated right heart failure, duration of CCB monotherapy, and functional data were collected. iNO responders, when compared to oxygen responders, had superior survival (100% vs. 50.1% 5‐year survival, respectively), fewer hospitalizations for acute decompensated right heart failure (0% vs. 30.4% at 1 year, respectively), longer duration of CCB monotherapy (80% vs. 52% at 1 year, respectively), and superior 6‐min walk distance. Current guidelines for acute vasodilator testing do not standardize oxygen coadministration with iNO. This study demonstrates that adjusting for the effects of supplemental oxygen before assessing for acute vasoresponsiveness identifies a cohort with superior functional status, tolerance of CCB monotherapy, and survival while on long‐term CCB therapy.
Ultrahigh‐performance liquid chromatography Q‐Exactive‐Orbitrap mass spectrometry and molecular network analysis alongside network pharmacology to elucidate the active constituents and mechanism of action of Huahong tablet in treating pelvic inflammatory disease
Authors: Li Shuang , Liu Zhiyan , Zeng Haiping , Fu Jinyu , Sun Mo , Bao Chun , Zhang Chenning
Published: May 2024

Rationale

Huahong tablet, a commonly used clinical Chinese patent medicine, shows good efficacy in treating pelvic inflammation and other gynaecological infectious diseases. However, the specific composition of Huahong tablets, which are complex herbal formulations, remains unclear. Therefore, this study aims to identify the active compounds and targets of Huahong tablets and investigate their mechanism of action in pelvic inflammatory diseases.

Methods

We utilised ultrahigh‐performance liquid chromatography Q‐Exactive‐Orbitrap mass spectrometry and the relevant literature to identify the chemical components of Huahong tablets. The GNPS database was employed to further analyse and speculate on the components. Potential molecular targets of the active ingredients were predicted using the SwissTargetPrediction website. Protein–protein interaction analysis was conducted using the STRING database, with visualisation in Cytoscape 3.9.1. Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analyses were performed using the DAVID database. Additionally, a traditional Chinese medicine–ingredient–target–pathway network was constructed using Cytoscape 3.10.1. Molecular docking validation was carried out to investigate the interaction between core target and specific active ingredient.

Results

A total of 66 chemical components were identified, and 41 compounds were selected as potential active components based on the literature and the TCMSP database. Moreover, 38 core targets were identified as key targets in the treatment of pelvic inflammatory diseases with Huahong tablets. GO and KEGG enrichment analysis revealed 986 different biological functions and 167 signalling pathways.

Conclusion

The active ingredients in Huahong tablets exert therapeutic effects on pelvic inflammatory diseases by acting on multiple targets and utilising different pathways. Molecular docking confirmed the high affinity between the specific active ingredients and disease targets.
Preparation and Evaluation of FeMnTi Monolithic Catalysts for High‐Efficiency CO Oxidation
Authors: Tang Xinyue , Zhang Zizhuang , Wang Junchao , Wen Liuduan , Liu Baodan
Published: May 2024

A comprehensive study was conducted on the synthesis of FeMnTi monolithic catalysts using plasma electrolytic oxidation (PEO) process combined with hydrothermal method followed by depositing active nanostructures. As synthesized catalysts were characterized using a series of techniques for morphology, structure and surface chemical state investigations. Meanwhile, the CO light‐off curves demonstrate that they possess excellent low‐temperature catalytic performance compared with TiO2 based single transition oxides. Specifically, FeMnTi(0.10, 4) can achieve 100 % conversion at 201 °C, which is due to the homogeneous elements distribution, large surface area and high surface activity. The supersaturation of the deposited solution and deposition time determine the growth of MnOx and the FeMnTi(0.10, 4) has the most suitable Fe/Mn atom ratio of 2.5. Furthermore, the electron transfer between Fe (Fe2+ and Fe3+) and Mn (Mn2+, Mn3+ and Mn4+) ensures the excellent redox properties. The synthetic strategy proposed in this work has general applicability for synthesizing multiple transition oxides monolithic catalysts not only for CO oxidation.
Evaluation of Catalytic Conditions for Dye Discoloration Using Nano‐TiO2Films: A Fractional Factorial Design Approach
Authors: Naranjo‐Castañeda Felix Antonio , García‐Rocha Miguel , Gallardo‐Hernández Salvador , Bahena‐Uribe Daniel , Mendoza‐Álvarez Julio Gregorio , Rodríguez‐Vázquez Refugio
Published: May 2024

In this research, selected catalytic activity conditions of nano Cu‐TiO2films were evaluated through a 2IV4−1Fractional Factorial Design for methylene blue discoloration. The following conditions were set at two levels: dye concentration (mg/L) (A) at 3.13 and 5.81; aeration (psi) (B) with and without; radiation (nm) (C) at 320 (UV) and 470 (Visible); and nano‐TiO2films (D) without and with Cu‐doping. Films were prepared by the Sol‐Gel dip‐coating method and characterized using X‐ray diffraction, revealing an anatase phase in TiO2; and anatase, rutile, and brookite crystalline phases in Cu‐doped nano‐TiO2, with average band gap energies of 3.82 and 3.77 eV. The catalytic activity of films was significantly affected (p<0.05) by aeration (0.0002), radiation (0.001), and Cu‐doped nano‐TiO2(0.004). Dye concentration did not have a significant effect; however, the AC interaction was significant (p=0.015). A discoloration efficiency of 46.23 % was obtained with 5.81 mg/L dye concentration using Cu‐doped TiO2, with UV radiation and without aeration, whereas a 52.32 % efficiency was achieved with 3.13 mg/L dye concentration using non Cu‐doped TiO2. Using factorial designs allows us to identify the main variables and their interactions to determine the optimal conditions for the catalytic activity of nano‐TiO2.
Efficient Catalytic Methods for Asymmetric Cross‐Aldol Reaction of Aldehydes
Authors: Ghosh Sunil K.
Published: May 2024

The aldol reaction is one of the oldest and important C−C bond‐forming reactions between two carbonyl compounds where one carbonyl compound with a α‐hydrogen acts as a nucleophile (donor) and the second carbonyl compound acts as an electrophile (acceptor) leading to a β‐hydroxycarbonyl compound. Out of various possibilities with carbonyl compounds as donors and acceptors, the direct cross‐aldol reaction of two aldehydes is problematic because of several issues. Undesired side reactions such as donor acceptor pair reversal, self‐aldol reaction of the partner aldehyde(s) having α‐hydrogen atom(s), overreaction by further aldolization of the product β‐hydroxyaldehyde, aldol condensation followed by Michael‐type additions, and Tischenko‐type reactions are the other challenging issues. Generation of up to two stereogenic centres is common during the C−C bond formation. Hence, diastereoselectivity and enantioselectivity are additional concerns. To resolve the said problems, two approaches are in practice involving an unmodified aldehyde as acceptor (electrophile) and either an unmodified aldehyde or an aldehyde modified to its ene‐form (enolate/enamine) as the donor (nucleophile). This review highlights the selected methods for efficient asymmetric cross‐aldol reactions of aldehydes mediated by organocatalysts.
Magnetic Field Effect on Photocatalytic Dye Degradation: A Review
Authors: Kumar Manavalan Rajesh , Enoch Karolinekersin , Chitra Muthukumaravel , Sophia Ponraj Joice
Published: May 2024

In the present day, photocatalysis has become the primary and most promising technology to generate renewable energy and degrade environmental pollutants. Remarkable efforts have been made to improve photocatalytic efficiency. Among these, introducing an external magnetic field is considered a promising strategy to boost photocatalytic performance. This review explores the dynamic realm of improving photocatalytic efficiency, with a particular emphasis on the strategic integration of external magnetic fields. Examining recent breakthroughs, we reviewed the influence of magnetic fields on diverse catalyst materials, including both magnetic and nonmagnetic variants, 2D materials, and semiconductors. Comprehensive coverage is provided on the mechanisms governing photocatalytic dye degradation, materials utilized for catalysis, and the profound impact of magnetic fields on enhancing reaction kinetics. This review also focuses on recent advances in the application and effect of magnetic fields in the magnetic and nonmagnetic catalysts towards dye degradation. This review provides a forward‐looking view, highlighting the potential of magnetic field‐enhanced photocatalysis to play a central role in sustainable energy and environmental management.
Origin and Nucleation Kinetics of Transcrystalline Layer in Bamboo fiber@nano‐TiO2/Polypropylene Composite
Authors: Luo Guorong , Luan Yu , Wang Tian , Xu Dan , Yu Yan , Ren Dan
Published: May 2024

Herein origin and nucleation kinetics of transcrystalline layer (TCL) in bamboo fiber deposited with nano‐TiO2 (BF@TiO2)/polypropylene (PP) composite is studied. Firstly, the surface morphology, roughness, and energy, as well as crystalline structure (e. g., crystal face indices (hkl)) of BF@TiO2 are analyzed to clarify the origin of TCL in the composite. Subsequently, the nucleation kinetics of TCL in BF@TiO2/PP composite at different crystallization temperatures (Tc) are investigated through polarized optical microscopy. The results find that the surface roughness and energy of BF@TiO2 increase by 47.55 % and 2.41 % compared with untreated BF, respectively. Interestingly, the mismatch rates (MRs) of hkl(BF) vs. hkl(PP) are >320 %. In comparison, the MRs of (101)(BF@TiO2)TiO2 vs. (hkl)(PP) are dramatically decreased to <25 %, suggesting a similar crystal plane between BF@TiO2 and PP matrix. These results indicate that the TCL formation in the composite is more facile in BF@TiO2 than in the untreated BF. During isothermal crystallization, the nucleation and spherulite growth rates decrease as the Tc increases. The interface free energy difference (▵σ) between BF@TiO2 and PP is calculated based on the heterogeneous nucleation theory. The ▵σ is 1.54±0.11 J cm−2, highlighting that the BF@TiO2 strongly induces the PP nucleation.
The Surprising Reactivity of Chloromethyl Chlorosulfate with Active Methylene Compounds
Authors: Buchy Eric , Desmaële Didier
Published: May 2024

Condensation of chloromethyl chlorosulfate (1) with alkyl 1,3‐keto esters under phase‐transfer catalysis (PTC) conditions led to methylene bridged bis‐acetoacetates through a sequential chloromethylation‐β‐elimination‐Michael addition process. The latter compounds further evolved towards polyfunctional dihydrofuran and tetrahydropyran derivatives by competitive chloromethylation/chlorination reaction. In aprotic organic solvent, chlorination of the methylene active group is the main process and proceeded by reaction of the enolate of acetoacetate with the chlorine atom bound to the sulfonyl group of 1. The reactivity of some other active methylene compounds under PTC conditions was investigated. Acetylacetone reacted similarly to ethyl acetoacetate providing O‐heterocycles while ethyl cyanoacetate gave diethyl 2,4‐dicyanoglutaric acid diethyl ester together with 2‐diethyl 1,2‐dicyanocyclopropane‐1,2‐dicarboxylate. A plausible reaction mechanism is proposed whose the key feature is the competitive halogenation/chloromethylation of the intermediate methylene bridge dimeric active methylene compounds followed by intramolecular cyclization.
Synergistic Antifungal Activity of Dialdehyde Chitosan Loaded with Copper Metal‐Organic Framework (Cu‐MOF)
Authors: Kiprono Kirui Gideon , Shigwenya Madivoli Edwin , Mwanza Nzilu Dennis , Gachoki Kareru Patrick , Waudo Walyambillah
Published: May 2024

Fungal resistance and the environmental degradation posed by conventional fungicides necessitate the need to develop new antifungal agents that can inhibit fungal growth. This study sought to prepare biofungicides by leveraging on the antifungal activity of copper‐metal organic framework (Cu‐MOF) and dialdehyde chitosan (Cs) isolated from black soldier flies (BSF). Cs were oxidized using potassium periodate to obtain dialdehyde Cs (OCs) and thereafter, Cu‐MOF was loaded resulting in Cu‐MOF‐OCs. Fourier Transform Infrared spectrophotometer (FT‐IR) and powder X‐ray diffraction (XRD) confirmed the presence of carbonyl functional groups in OCs and sharp intense peaks associated with Cu that interacted. The changes in surface morphology and the presence of Cu in the MOFs as obtained with Scanning Electron Microscope‐ Energy Dispersive X‐ray (SEM‐EDX), indicated the successful loading of Cu‐MOF on the oxidized Cs. Thermogravimetric analysis (TGA) showed a loss of approximately 31.51 % of the loaded OCs and 40.72 % framework around ∼200 to ∼300 °C and ∼410 to ∼475 °C respectively. The antifungal activity of OCs, Cu‐MOF, and Cu‐MOF‐OCs againstAspergillus brasiliensisandCandida albicanswas performed using the plate count method and the results suggested that MOF modulated the antifungal activity exerted by the OCs.
Synthesis and Experimental Structure of a Multifunctional Catechol‐Azomethinebenzoic Acid, DFT/DMol3Calculations, and Molecular Docking with Hsp90
Authors: Bashir Shawish Hana , Ferjani Hela , Taban Ismail , Salah Gasibat Meftah , Bashir Al‐Melah Eman , Schäfer Sascha A. , Amairia Chahra , Saleh Abuzwaida Waqar , Ali Alshawish Yassmin , Klein Axel
Published: May 2024

The multifunctional catechol‐azomethine‐benzoic acid derivative 4‐[(E)‐[(2,3‐dihydroxyphenyl)methylidene]amino]benzoic acid (1) was prepared and the structure were confirmed by EI‐MS and1H and13C NMR spectroscopy. A Single‐crystal X‐ray diffraction study revealed coplanarity of the two aromatic rings within the imine function, supported by intramolecular N−H⋯O hydrogen bonds. In the crystal structure intermolecular O−H⋯O hydrogen bonds form chains, propagating along [010]. FT‐IR and Hirshfeld surface analysis confirms the multiple hydrogen bonding. DFT/DMol3calculations localized the highest occupied molecular orbital (HOMO) on theo‐catechol unit, while the lowest unoccupied molecular orbital (LUMO) is delocalized over the entire molecule. The calculated map of electrostatic potential (MEP) showed relatively low values for both electrophilic and nucleophilic susceptibility. A molecular docking study of1in comparison with the established inhibitor geldanamycin (G) using the protein structure of the heat shock protein 90 co‐crystallized withG(Hsp90⋅G) showed that1occupies the same binding pocket asGin the Hsp90⋅Gstructure, indicating that the title structure might be a suitable inhibitor. The Swiss ADME approach showed promising general drug‐likeness properties for1with a relatively high lipophilicity (logP=1.68) and a logS value of −2.99 which lies in the middle of the logS distribution of traded drugs.
The longitudinal mediating role of sleep in associations between COVID‐19 stressors predicting mental and physical health outcomes among emerging adult college students
Authors: Williams Chelsea D. , Gade Sneha , Johnson Kaprea , Peterson Roseann E. , Moreno Oswaldo , Hood Kristina B. , Santana Arlenis , Vassileva Jasmin , Dick Danielle M. , Amstadter Ananda B. , Chartier Karen G. , Bravo Diamond Y.
Published: May 2024

The current study tested a longitudinal mediation model throughout the COVID‐19 pandemic focused on whether students' housing instability stress and food/financial instability stress at the beginning of the pandemic in spring 2020 (T1) informed sleep dissatisfaction and duration in fall 2020 (T2) and, in turn, physical and mental health in spring 2021 (T3). Further, we tested whether relations varied based on students' ethnic‐racial backgrounds. Participants included 879 Asian, Black, Latine, Multiracial, and White emerging adult college students (Mage = 19.95, SD = 0.33) from a large public university in the mid‐Atlantic region of the United States who attended college during the COVID‐19 pandemic and completed surveys about their experiences. Findings indicated a significant mediation process, such that T1 housing instability stress predicted greater T2 sleep dissatisfaction and, in turn, less physical health, greater depressive symptoms, and greater anxiety symptoms at T3. Additionally, T1 food/financial instability stress was significantly associated with less T2 sleep duration but was not, in turn, associated with any T3 outcomes. Findings did not vary by students' ethnicity/race. Results highlight that sleep dissatisfaction is an important factor that accounts for relations between COVID‐19 stressors predicting mental and physical health outcomes throughout the pandemic.
Do corporations benefit from divesting to private equity acquirers? An empirical investigation
Authors: Nary Paul
Published: May 2024

Research Summary

From the perspective of the divesting firm, do divestitures to private equity (PE) acquirers perform differently from divestitures to corporate acquirers? If so, why? This question‐based, empirical study shows that on average, divestitures to PE acquirers correlate with lower divesting firms' shareholder returns than divestitures to corporate acquirers. The study explores whether these lower returns when divesting to PE acquirers are explained by the differences in PE acquirers' distinct value creation strategies when it comes to target selection, ownership, or transaction timing. The results reveal that divesting firms' lower shareholder returns when divesting to PE acquirers are more likely correlated with differences in value creation by PE acquirers due to their distinct ownership and transaction timing strategies, but not their selection strategies.

Managerial Summary

Private equity (PE) firms are prominent buyers of corporate divestitures, and PE firms' strategies for creating value when acquiring divested businesses tend to differ from those of corporate buyers. Yet the performance implications, from the perspective of the divesting firm, of divesting a business to a PE acquirer versus a corporate acquirer are not clear. In this study, I explore the differences in returns to firms divesting to PE acquirers versus those divesting to corporate acquirers. First, on average, divesting firms' returns are lower when divesting to PE acquirers. Second, these lower returns are more likely to occur when the PE acquirer may be expecting to create less value, or when firms choose to divest at a suboptimal time.
Modeling Absorption Dynamics of Differently Shaped Gold Glioblastoma and Colon Cells Based on Refractive Index Distribution in Holotomographic Imaging
Authors: Depciuch Joanna , Jakubczyk Paweł , Jakubczyk Dorota , Klebowski Bartosz , Miszczyk Justyna , Parlinska‐Wojtan Magdalena
Published: May 2024

Herein, it is demonstrated that the toxic effect of gold nanoparticles (Au NPs) on three different cancer cell lines (U‐118 and LN‐299 glioblastoma and HCT‐116 colon) depends on their absorption dynamics by cells, related to the shapes of the NPs. This hypothesis is confirmed by showing that i) based on refractive index (RI) values, typical for cell components and gold nanoparticles, it is possible to show the absorption dynamics and accumulation locations of the latter ones inside and outside of the cells. Moreover, ii) the saturation of the accumulated Au NPs volume in the cells depends on the nanoparticle shape and is reached in the shortest time for star‐shaped Au NPs (AuS NPs) and in the longest time for spherical Au NPs (AuSph NPs) and on the cancer cells, where the longest and the shortest saturation are noticed for HCT‐116 and LN‐229 cells, respectively. A physical model of Au NPs absorption dynamics is proposed, where the diameter and shape of the Au NPs are used as parameters. The obtained theoretical data are consistent with experimental data in 85–98%.
Metal‐Organic Framework Templated Z‐Scheme ZnIn2S4/Bi2S3 Hierarchical Heterojunction for Photocatalytic H2O2 Production from Wastewater
Authors: Dai Dingliang , Qiu Jianhao , Xia Guanglu , Tang Yong , Liu Qiying , Li Yixin , Fang Biyao , Yao Jianfeng
Published: May 2024

Metal‐organic framework derived materials received a lot of attention due to their significant benefits in photocatalytic reactions. In this work, a Z‐scheme ZnIn2S4/Bi2S3 hierarchical heterojunction is first developed by a one‐pot method using CAU‐17 as a template. The specific preparation method endows an intimate interface contact between these two monomers, and CAU‐17‐derived Bi2S3 possesses a high surface area and porosity, resulting in an efficient charge separation and O2 capture. Thus, for photocatalytic H2O2 production from the O2 reduction reaction, the ZnIn2S4/Bi2S3 heterojunction can achieve an H2O2 yield of 995 µmol L−1 in pure water and ambient air under visible light, 4.5 and 4 times that of ZnIn2S4 and Bi2S3, respectively. In addition, in tetracycline solution, ZnIn2S4/Bi2S3 can degrade tetracycline with a degradation rate of 95% by photocatalysis, and at the same time, a final H2O2 production yield of 1223 µmol L−1 is reached. Similarly, high yields of H2O2 are also obtained from wastewater containing o‐nitrophenol, acid golden yellow, or acid red, and these pollutants are effectively degraded. This work reveals the potential of metal‐organic framework‐derived materials in photocatalysis, as well as provides insights into H2O2 green synthesis and wastewater treatment.
Purchase discounts on federal holidays and adjacent shopping holidays: Evidence from the airline industry
Authors: Luttmann Alexander , Gaggero Alberto A.
Published: May 2024

Discounts during Thanksgiving and Christmas are common in a variety of retail markets. In this article, we examine whether holiday discounts extend to the airline industry. In contrast to many retail markets where purchased goods are meant for immediate consumption (e.g., groceries), goods in airline markets are often consumed in the future due to advance purchases. Exploiting a unique panel of almost 22 million fares, we find that fares purchased on a holiday for flights in the 60‐day period following the holiday are 1.9% cheaper, supporting the conjecture that airlines price discriminate when demand is lower than average or when the mix of purchasing passengers makes demand more elastic. These holiday discounts also do not vary with the level of competition, indicating that market structure has no impact on the magnitude of the holiday purchase discount.
The Optical Spectra of Hydrogen Plasma Smelting Reduction of Iron Ore: Application and Requirements
Authors: Pauna Henri , Ernst Daniel , Zarl Michael , Souza Filho Isnaldi Rodrigues de , Kulse Michael , Büyükuslu Ömer , Jovičević‐Klug Matic , Springer Hauke , Huttula Marko , Schenk Johannes , Fabritius Timo , Raabe Dierk
Published: May 2024

Due to the ever‐increasing demand for high‐quality steel and the need to reduce CO2 emissions, research and development of sustainable steelmaking processes have gained a lot of interest in the past decade. One of these processes is the hydrogen plasma smelting reduction (HPSR), which has proven to be a promising solution for iron ore reduction where water vapor is formed instead of CO2. However, due to the highly dynamic and sometimes unpredictable behavior of plasmas and their nonlinear interaction with the liquid oxides, the monitoring and control of the underlying processes must be improved. This article explores the usage of optical emission spectroscopy (OES) and image analysis for HPSR process monitoring at laboratory and pilot scale. The results cover the time evolution of the OES and camera data with the focus on the most interesting radiating species, such as atomic hydrogen, iron, and oxygen together with the FeO molecule. In addition, the advantages, disadvantages, and requirements of these methods for HPSR process monitoring are discussed.
An Adsorptive Membrane Platform for Precision Ion Separation: Membrane Design and First‐Principles Studies
Authors: Le Van T. C. , Nguyen Quy P. , Mai Hien Duy , Wang Bin , Bui Ngoc T.
Published: May 2024

One of the key challenges in separation science is the lack of precise ion separation methods and mechanistic understanding crucial for efficiently recovering critical materials from complex aqueous matrices. Herein, first‐principles electronic structure calculations and in situ Raman spectroscopy are studied to elucidate the factors governing ion discrimination in an adsorptive membrane specifically designed for transition metal ion separation. Density functional theory calculations and in situ Raman data jointly reveal the thermodynamically favorable binding preferences and detailed adsorption mechanisms for competing ions. How membrane binding preferences correlate with the electronic properties of ligands is explored, such as orbital hybridization and electron localization. The findings underscore the importance of the phenolate group in oxime ligands for achieving high selectivity among competing transition metal ions. In‐depth understanding on which specific atomistic site within the microenvironment of metal‐ligand binding pockets governs the ion discrimination behaviors of the host will build a solid foundation to guide the rational design of next‐generation materials for precision separation essential for energy technologies and environment remediation. In tandem, synthetic controllability is demonstrated to transform 3D micrometer‐scale crystals to a 2D crystalline selective layer in membranes, paving the way for more precise and sustainable advances in separation science.