bluuebunny/crossref_metadata_2025_split huggingface dataset:
The Adsorption and Sensing Characteristics of Metal‐Calix[4]Arenes Toward Hydrogen Molecule: Density Functional Theory, Perturbation Theory and Molecular Dynamics Approaches
Authors: Yuksel Numan , Fellah M. Ferdi 
Published: October 2024

AbstractCalixarenes, which can be functionalized in a wide range of derivatives, are one of the chemicals that should be considered for safe energy storage. This research focused on utilization Density Functional Theory (DFT) method to investigate the hydrogen sensing and adsorption characteristics of two distinct calix[4]arene compounds and their corresponding metal complexes. In the study, electronic sensor properties were investigated by using different approaches. In addition, the dynamic stability was determined by Molecular dynamics (MD) calculations. Perturbation theory analysis has revealed the importance of the relationship between Fe and S atoms. The adsorption energy on the C1 structure with the best adsorption ability was calculated as −10.3 kJ/mol. According to RDG analysis, weak van der Waals interactions play a role in adsorption. The C2‐Fe complex with a substantial decrease in the HOMO–LUMO gap has been identified and explained as an applicant material for electronic sensor against hydrogen molecule. Moreover, it was also determined that the C2‐Fe complex has work function type gas sensor property against hydrogen molecule. According to the results, metal‐calixarene complexes can play an important role in hydrogen safety in the future.
Elucidating the E‐Cadherin⋯ADTC5 Interactions: A Theoretical Examination of Amino Acid Active Site Binding on the Electronic Level via Density Functional Theory
Authors: Siahaan Parsaoran , Royhansyah Moch Freskha Fauzi , Abid Muhammad Bahrul , Hudiyanti Dwi , Anam Khairul , Djunaidi Muhammad Cholid , Sethio Daniel , Anugrah Daru Seto Bagus , Sasongko Nurwarrohman Andre 
Published: October 2024

AbstractThe presence of E‐cadherin⋯E‐cadherin interactions in the intercellular space (paracellular pathway) poses a notable limitation in drug delivery across the blood‐brain barrier (BBB). ADTC5 peptide has shown promising results in improving drug delivery across the BBB by modulating E‐cadherin⋯E‐cadherin interactions. However, the study of E‐cadherin⋯ADTC5 amino acid interactions using quantum mechanics approach has not been observed clearly. Herein, we observed the interaction between E‐cadherin⋯ADTC5 amino acids using density functional theory (DFT). Natural bond orbital (NBO), quantum theory of atoms in molecules (QTAIM), and reduced density gradient (RDG) analysis are performed to study the non‐covalent interaction in detail. The Arg55⋯Asp2 shows the strongest interaction between E‐cadherin⋯ADTC5 modulation, indicated by the highest stabilization energy (E(2)), and hydrogen bonding energy (EHB) about 22.04 and −6.90 kcal/mol, respectively. This interaction is dominated by hydrogen bonding. Such advancements could lead to significant improvements in therapeutic strategies for neurodegenerative diseases, where effective drug delivery across the BBB remains a major challenge.
Effect of the Chemical Composition and Geometry of Nanotubes on the Structure and Internal Rotation Barrier of Encapsulated Ammonia‐Boron Trifluoride: A Theoretical Investigation
Authors: Kuznetsov Valerij V. 
Published: October 2024

AbstractThe study of the structure and conformational properties of ammonia–boron trifluoride in the cavity of 24 carbon and inorganic nanotubes using the PBE/3ζ DFT approximation showed that the conformational preference of the encapsulated molecule is determined by geometry and chemical composition of the host nanostructure. The combined effect of these factors leads to the predominance of eclipsed conformation of guest molecule for four endoclusters. In other cases, the main minimum on the potential energy surface corresponds to the staggered or pseudo‐staggered forms of BF3←NH3. The guest molecule carries the electric charge and has a shortened B←N bond. These conclusions are confirmed by the results of the virtual reaction of ammonia and boron trifluoride in the cavity of individual nanotubes.
Integrating management and sustainability literature: Comment on the paper by Gonçalves et al.
Authors: Zimmermann Nici 
Published: October 2024

AbstractThis commentary explores the integration of management and sustainability literature, using the work of Gonçalves et al. (2024) as a starting point. I situate their work within the broader context of literature that connects the management and sustainability fields, tracing historical developments and diverse perspectives. Key areas for further exploration include the fields' different levels of analysis, the commensurability of theoretical foundations, the balance between theoretical and applied research and the importance of interdisciplinary, transdisciplinary and systems approaches in advancing sustainability research and practice. The commentary serves as a starting point for further research aimed at supporting the transformative changes needed for a more sustainable society.
Stability Indicating High‐performance Liquid Chromatography Method for Quantification of Amoxapine and Characterization of Forced Degradation Products Employing Quadrupole‐Time of Flight Mass Spectrometry
Authors: Shaikh Eram , Bagul Manasi Ashok , Mukesh Anjali , Wankhade Shrutika , Mane Sayalee Sanjay , Shaji Anandhu Kunnath , Mohanraj Krishnapriya , Dengale Swapnil Jayant 
Published: October 2024

ABSTRACTAmoxapine, a tricyclic antidepressant, has been widely used for long‐term treatment of depression along with other psychiatric disorders involving neurosis, agitation, and anxiety. The drug may undergo degradation during manufacturing, transportation, and storage. To ensure drug safety, both identification and characterization of the degradation products (DPs) should be considered. Accordingly, a sensitive and selective stability‐indicating assay method was developed for amoxapine using high‐performance liquid chromatography (HPLC). The amoxapine drug was subjected to acidic hydrolysis, basic hydrolysis, and oxidation separately. The degradation susceptibility of the amoxapine was found to be in the order of Acid hydrolysis > Oxidation > Base hydrolysis. The developed method was validated as per the International Council for Harmonization Q2(R2) guideline. Further, LC‐electrospray ionization‐quadrupole‐time of flight‐tandem mass spectrometry was employed for the identification and characterization of the DPs formed under stress conditions. The study revealed that under accelerated stress conditions, three hydrolytic DPs and one oxidative DP were formed. Three of the four DPs were found to be novel and never reported before. In addition, a plausible mechanism representing the formation of all DPs has also been established.
Digital Humanities and Cultural Heritage in AI and IT-Enabled Environments
Authors: Breathnach Ciara , Margaria Tiziana 
Published: October 2024

AbstractThis track is the first output in Digital Humanities within AISoLA and, while its contributions span a range of diverse topics and approaches, it provides a good representation of the state of the art in the field, stemming from the interdisciplinary collaborations in the DBDIrl project and from the Great Leap COST Action that started in September 2023. It also underpins an ambitious research agenda arising from these collaborations, which aims to foster further international work on data interoperability.The papers discuss the challenges faced by both computing and historical sciences when addressing on one side some of the most pressing issues of data access, preservation, conservation, harmonisation across national datasets, and governance, and on the other side the opportunities and threats brought by AI and machine learning to the advancement of reasoning, classification and rigorous data analytics.
Testing Bell inequalities and probing quantum entanglement at a muon collider
Authors: Ruzi Alim , Wu Youpeng , Ding Ran , Qian Sitian , Levin Andrew Micheal , Li Qiang 
Published: October 2024

Abstract
A muon collider represents a promising candidate for the next generation of particle physics experiments after the expected end of LHC operations in the early 2040s. Rare or hard-to-detect processes at the LHC, such as the production of multiple gauge bosons, become accessible at a TeV muon collider. We present here the prospects of detecting quantum entanglement and the violation of Bell inequalities in H → ZZ → 4ℓ events at a potential future muon collider. We show that the spin density matrix of the Z boson pairs can be reconstructed using the kinematics of the charged leptons from the Z boson decays. Once the density matrix is determined, it is straightforward to obtain the expectation values of various Bell operators and test the quantum entanglement between the Z boson pair. Through a detailed study based on Monte-Carlo simulation, we show that the generalized CGLMP inequality can be maximally violated, and testing Bell inequalities could be established with high significance.
Exploring new constraints on Kähler moduli space of 6d $$ \mathcal{N} $$ = 1 supergravity
Authors: Kim Hee-Cheol , Vafa Cumrun 
Published: October 2024

Abstract
We propose new constraints for 6d (1, 0) supergravity theories based on consistency conditions on the Kähler moduli spaces of their 5d reductions. The requirement that both the metric and the BPS string tensions in the Kähler moduli space are positive imposes specific restrictions on the Chern-Simons coefficients in the 5d effective Lagrangians that are derived from the Kaluza-Klein reductions of 6d theories. Moreover, the emergence of local interacting 5d CFTs when the moduli space metric degenerates introduces additional constraints coming from the analysis of 5d SCFTs. Focusing on the moduli spaces of 6d supergravity theories without a tensor multiplet and their Higgsings, we show that these constraints require the presence of certain primary states in the 2d worldvolume CFTs on 1/2 BPS strings. We specifically analyze a class of SU(2) models and infinite families of U(1) models using these constraints, and demonstrate that the theories featuring a 1-form symmetry in their massless spectra, unless the 1-form symmetry is gauged, fail to satisfy the constraints and therefore belong to the Swampland.
Degenerate higher-order Maxwell theories in flat space-time
Authors: Colléaux Aimeric , Langlois David , Noui Karim 
Published: October 2024

Abstract
We consider, in Minkowski spacetime, higher-order Maxwell Lagrangians with terms quadratic in the derivatives of the field strength tensor, and study their degrees of freedom. Using a 3+1 decomposition of these Lagrangians, we extract the kinetic matrix for the components of the electric field, corresponding to second time derivatives of the gauge field. If the kinetic matrix is invertible, the theory admits five degrees of freedom, namely the usual two polarisations of a photon plus three extra degrees of freedom which are shown to be Ostrogradski ghosts. We also classify the cases where the kinetic matrix is non-invertible and, using analogous simple models, we argue that, even though the degeneracy conditions reduce the number of degrees of freedom, it does not seem possible to fully eliminate all potential Ostrogradski ghosts.
Patient Perception of Prolapse Condition Questionnaire: A Validated Patient-Reported Outcome Measure
Authors: Thiagamoorthy Gans , Mohamed-Ahmed Rayan , Vella Maria , Cardozo Linda , Giarenis Ilias , Zacche Martino , Flint Richard , Srikrishna Sushma , Robinson Dudley 
Published: October 2024

Abstract

Introduction and Hypothesis
Identifying patient-reported outcome measures allows management of urogenital prolapse to be tailored to reflect symptom bother and expectations of treatment. We devised a new single-item questionnaire, the Patient Perception of Prolapse Condition (PPPC), based on the Patient Perception of Bladder Condition (PPBC). The aim was to evaluate the criterion validity, test/re-test reliability and responsiveness of the PPPC.

Methods
Women attending a tertiary urogynaecology clinic were recruited. At visit 1, patients completed the Prolapse Quality of Life (P-QOL) and PPPC questionnaires, and underwent a Pelvic Organ Prolapse Quantification (POP-Q) examination. This allowed assessment of criterion validity using Spearman’s rank correlation (rho) of the PPPC against validated subjective and objective outcomes. At visit 2, within the next 6 weeks, PPPC was repeated to assess test/re-test reliability using Cronbach's alpha (α). In those undergoing pelvic floor surgery, responsiveness of the PPPC was assessed at visit 3 by correlating PPPC and P-QOL scores 6 weeks post-operatively.

Results
A total of 178 patients attended visit 1, 60 attended visit 2 and 58 attended visit 3. At visit 1, there were moderate correlations between the PPPC and both objective (POP-Q: rho = 0.385, p < 0.01, CI 0.192–0.549) and subjective (P-QOL: rho = 0.635, p < 0.01, CI 0.493–0.744) measures confirming criterion validity. Test/re-test reliability was high (α = 0.89). Correlation with post-operative PPPC and P-QOL confirmed moderate responsiveness (rho = 0.54, p < 0.01).

Conclusion
The PPPC, a novel single-item patient-reported measure of prolapse condition, demonstrated good criterion validity, test/re-test reliability and responsiveness. These findings support the use of the PPPC as a global assessment of prolapse condition.
On the first order theory of plactic monoids
Authors: Turaev Daniel 
Published: October 2024

AbstractWe prove that a plactic monoid of any finite rank has decidable first order theory. This resolves other open decidability problems about the finite rank plactic monoids, such as the Diophantine problem and identity checking. This is achieved by interpreting a plactic monoid of arbitrary rank in Presburger arithmetic, which is known to have decidable first order theory. We also prove that the interpretation of the plactic monoids into Presburger Arithmetic is in fact a bi-interpretation, hence any two plactic monoids of finite rank are bi-interpretable with one another. The algorithm generating the interpretations is uniform, which answers positively the decidability of the Diophantine problem for the infinite rank plactic monoid.
Heat stress and bleaching in corals: a bioenergetic model
Authors: Pfab Ferdinand , Detmer A. Raine , Moeller Holly V. , Nisbet Roger M. , Putnam Hollie M. , Cunning Ross 
Published: October 2024

AbstractThe coral-dinoflagellate endosymbiosis is based on nutrient exchanges that impact holobiont energetics. Of particular concern is the breakdown or dysbiosis of this partnership that is seen in response to elevated temperatures, where loss of symbionts through coral bleaching can lead to starvation and mortality. Here we extend a dynamic bioenergetic model of coral symbioses to explore the mechanisms by which temperature impacts various processes in the symbiosis and to enable simulational analysis of thermal bleaching. Our model tests the effects of two distinct mechanisms for how increased temperature impacts the symbiosis: 1) accelerated metabolic rates due to thermodynamics and 2) damage to the photosynthetic machinery of the symbiont caused by heat stress. Model simulations show that the model can capture key biological responses to different levels of increased temperatures. Moderately increased temperatures increase metabolic rates and slightly decrease photosynthesis. The slightly decreased photosynthesis rates cause the host to receive less carbon and share more nitrogen with the symbiont. This results in temporarily increased symbiont growth and a higher symbiont/host ratio. In contrast, higher temperatures cause a breakdown of the symbiosis due to escalating feedback that involves further reduction in photosynthesis and insufficient energy supply for $$\hbox {CO}_2$$

CO
2

concentration by the host. This leads to the accumulation of excess light energy and the generation of reactive oxygen species, eventually triggering symbiont expulsion and coral bleaching. Importantly, bleaching does not result from accelerated metabolic rates alone; it only occurs as a result of the photodamage mechanism due to its effect on nutrient cycling. Both higher light intensities and higher levels of DIN render corals more susceptible to heat stress. Conversely, heterotrophic feeding can increase the maximal temperature that can be tolerated by the coral. Collectively these results show that a bioenergetics model can capture many observed patterns of heat stress in corals, such as higher metabolic rates and higher symbiont/host ratios at moderately increased temperatures and symbiont expulsion at strongly increased temperatures.
Investigating the cause of cardiovascular dysfunction in chronic kidney disease: capillary rarefaction and inflammation may contribute to detrimental cardiovascular outcomes
Authors: Beikoghli Kalkhoran Siavash , Basalay Maryna , He Zhenhe , Golforoush Pelin , Roper Tayeba , Caplin Ben , Salama Alan D. , Davidson Sean M. , Yellon Derek M. 
Published: October 2024

AbstractMyocardial ischemia–reperfusion (IR) injury is a major cause of morbidity and mortality in patients with chronic kidney disease (CKD). The most frequently used and representative experimental model is the rat dietary adenine-induced CKD, which leads to CKD-associated CVD. However, the continued intake of adenine is a potential confounding factor. This study investigated cardiovascular dysfunction following brief adenine exposure, CKD development and return to a normal diet. Male Wistar rats received a 0.3% adenine diet for 10 weeks and normal chow for an additional 8 weeks. Kidney function was assessed by urinalysis and histology. Heart function was assessed by echocardiography. Sensitivity to myocardial IR injury was assessed using the isolated perfused rat heart (Langendorff) model. The inflammation profile of rats with CKD was assessed via cytokine ELISA, tissue histology and RNA sequencing. Induction of CKD was confirmed by a significant increase in plasma creatinine and albuminuria. Histology revealed extensive glomerular and tubular damage. Diastolic dysfunction, measured by the reduction of the E/A ratio, was apparent in rats with CKD even following a normal diet. Hearts from rats with CKD had significantly larger infarcts after IR injury. The CKD rats also had statistically higher levels of markers of inflammation including myeloperoxidase, KIM-1 and interleukin-33. RNA sequencing revealed several changes including an increase in inflammatory signaling pathways. In addition, we noted that CKD induced significant cardiac capillary rarefaction. We have established a modified model of adenine-induced CKD, which leads to cardiovascular dysfunction in the absence of adenine. Our observations of capillary rarefaction and inflammation suggest that these may contribute to detrimental cardiovascular outcomes.
Effects of brain microRNAs in cognitive trajectory and Alzheimer’s disease
Authors: Vattathil Selina M. , Tan Sarah Sze Min , Kim Paul J. , Bennett David A. , Schneider Julie A. , Wingo Aliza P. , Wingo Thomas S. 
Published: October 2024

AbstractmicroRNAs (miRNAs) have a broad influence on gene expression; however, we have limited insights into their contribution to rate of cognitive decline over time or Alzheimer’s disease (AD). Given this, we tested associations of 528 miRNAs with cognitive trajectory, AD hallmark pathologies, and AD clinical diagnosis using small RNA sequencing from the dorsolateral prefrontal cortex of 641 community-based donors. We found 311 miRNAs differentially expressed in AD or its endophenotypes after adjusting for technical and sociodemographic variables. Among these, 137 miRNAs remained differentially expressed after additionally adjusting for several co-occurring age-related cerebral pathologies, suggesting that some miRNAs are associated with the traits through co-occurring pathologies while others through mechanisms independent from pathologies. Pathway enrichment analysis of downstream targets of these differentially expressed miRNAs found enrichment in transcription, postsynaptic signalling, cellular senescence, and lipoproteins. In sex-stratified analyses, five miRNAs showed sex-biased differential expression for one or more AD endophenotypes, highlighting the role that sex has in AD. Lastly, we used Mendelian randomization to test whether the identified differentially expressed miRNAs contribute to the cause or are the consequence of the traits. Remarkably, 15 differentially expressed miRNAs had evidence consistent with a causal role, laying the groundwork for future mechanistic studies of miRNAs in AD and its endophenotypes.
A renormalization scheme for semi-regular continued fractions
Authors: Langeveld Niels , Ralston David 
Published: October 2024

Abstract
In this article we study a renormalization scheme with which we find all semi-regular continued fractions of a number in a natural way. We define two maps,

$$\hat{T}_{slow}$$

T
^

slow

and

$$\hat{T}_{fast}$$

T
^

fast

: these maps are defined for

$$(x,y)\in [0,1]$$

(
x
,
y
)
∈
[
0
,
1
]

, where x is the number for which a semi- regular continued fraction representation is developed by

$$\hat{T}_{slow}$$

T
^

slow

according to the parameter y. The set of all possible semi-regular continued fraction representations of x are bijectively constructed as the parameter y varies. The map

$$\hat{T}_{fast}$$

T
^

fast

is a “sped up" version of the map

$$\hat{T}_{slow}$$

T
^

slow

, and we show that

$$\hat{T}_{fast}$$

T
^

fast

is ergodic with respect to a probability measure which is mutually absolutely continuous with Lebesgue measure. In contrast,

$$\hat{T}_{slow}$$

T
^

slow

preserves no such measure, but does preserve an infinite,

$$\sigma $$

σ

-finite measure mutually absolutely continuous with Lebesgue measure. Furthermore, we generate a sequence of substitutions which generate a symbolic coding of the orbit of y under rotation by x modulo one. In the last section we highlight how our scheme can be used to generate semi-regular continued fractions explicitly for specific continued fraction algorithms such as Nakada’s

$$\alpha $$

α

-continued fractions.