bluuebunny/crossref_metadata_2025 huggingface dataset:
Nitrogen deposition contributed to a global increase in nitrous oxide emissions from forest soils
Authors: Cen Xiaoyu , Müller Christoph , Kang Xiaoyan , Zhou Xuhui , Zhang Jinbo , Yu Guirui , He Nianpeng
Published: September 2024

Nitrous oxide is a potent greenhouse gas. Anthropogenically enhanced nitrogen deposition causes natural forest soils to release more nitrous oxide, exacerbating global warming. We used data from nitrogen addition experiments conducted in forests worldwide to quantify the spatially varying sensitivity of soil nitrous oxide emission to nitrogen deposition, thereby inferring soil nitrous oxide emission dynamics from nitrogen deposition data. From 1985 to 2015, nitrous oxide emitted from global forest soils increased from 3.55 to 3.85 teragrams of nitrogen per year. Nitrogen deposition contributed directly to 9.0% of global forest soil nitrous oxide emissions. The derived country-specific sensitivities of soil nitrous oxide emission to nitrogen deposition could be employed as localized emission factors for forestland nitrous oxide emission inventories. This study sheds light on a process-augmented data-driven approach to estimating global nitrous oxide emissions by synthesizing experimental and observational data.
A chiral supramolecular liquid crystal based on pillararene and its application in information encryption
Authors: Liang Bicong , Cheng Yujie , Ma Jiaxin , Jia Lan , Zheng Qiang , Wang Pi , Xia Danyu
Published: September 2024

A chiral supramolecular liquid crystal, constructed by host–guest complexation between a pillararene mesogen (P5-Chol) and a tetraphenylethylene-containing guest (TPE-CN), was applied in the field of multi-level information encryption.
Indoor air concentrations of PM2.5 quartz fiber filter-collected ionic PFAS and emissions to outdoor air: findings from the IPA campaign
Authors: Chang Naomi Y. , Eichler Clara M. A. , Amparo Daniel E. , Zhou Jiaqi , Baumann Karsten , Cohen Hubal Elaine A. , Surratt Jason D. , Morrison Glenn C. , Turpin Barbara J.
Published: October 2024

Indoor concentrations of total PFAS were ∼3.4 times higher than outdoor concentrations and indoor-to-outdoor emission rates suggest home emissions may contribute to ambient concentrations of some PFAS away from major point sources.
Effects of fullerene C60 on the uptake of nitrogen and mineral elements in crops using synchrotron radiation micro-X-ray fluorescence spectrometry (SR-μXRF) and stable isotope labelling
Authors: Wang Wenwen , Liu Boning , Chen Lingyun , Xia Haoxue , Chen Peng , Zhang Ping , Lin He , Chang Xueling
Published: October 2024

C60 could regulate the absorption of nitrogen and 15 nutrient elements in these crops. Their contents and changes were determined simultaneously by using stable isotope labeling technology combined with SR-μXRF.
Respiratory human adenovirus outbreak captured in wastewater surveillance
Authors: Kazmer Katherine R. , Ammerman Michelle L. , Edwards Elizabeth A. , Gilbert Julie , Montgomery JoLynn P. , Pierce Virginia M. , Weinberg Jason B. , Eisenberg Marisa C. , Wigginton Krista R.
Published: October 2024

Respiratory adenovirus wastewater surveillance was compared to clinical data from a 2022 outbreak, showing a correlation with cases. Respiratory adenoviruses were less prevalent, with types 40/41 dominating. The schematic illustrates findings.
Impact of chlorine and UV/H2O2 on microplastics in drinking water
Authors: Groenewegen Hannah , Almuhtaram Husein , Andrews Robert C.
Published: October 2024

Limited studies to-date have assessed the impacts of disinfectants (chlorine and ultraviolet (UV)/H2O2) on microplastics (MPs), with most employing dosages and fluences that are much higher than typically applied during drinking water treatment.
Nanomechanical footprint of SARS-CoV-2 variants in complex with a potent nanobody by molecular simulations
Authors: Cofas-Vargas Luis F. , Olivos-Ramirez Gustavo E. , Chwastyk Mateusz , Moreira Rodrigo A. , Baker Joseph L. , Marrink Siewert J. , Poma Adolfo B.
Published: October 2024

Molecular dynamics simulations revealed variations in mechanostability among different SARS-CoV-2 variants in complex with the H11-H4 nanobody.
Tuning the phototherapeutic activity of Pt(iv) complexes for bladder cancer via modification of trans N-heterocyclic ligands
Authors: Shi Huayun , Clarkson Guy J. , Sadler Peter J.
Published: October 2024

The photochemotherapeutic activity of diazido Pt(iv) complexes towards bladder cancer, a common cancer with expensive treatment, has been tuned via modification of trans N-heterocyclic ligands, to give a candidate for preclinical development.
Insights into the role of iron coordination in the enhanced photoactivity of MAPbI3/iron oxide heterojunctions
Authors: Jian Wei
Published: September 2024

Iron oxide-based heterojunctions have garnered widespread interest in the field of photocatalysis due to their outstanding photoelectric properties.
Hypervalent iodide(iii)-mediated thiofluorination of alkenes and alkynes from thioureas/thiocarbamoyl fluorides with water and a nucleophilic fluoride source
Authors: Zhou Junyi , Wang Xiang , Tang Wenjun , Jiang Liqin
Published: October 2024

This article discloses the unprecedented hypervalent iodide(iii)-mediated thiofluorination of alkenes/alkynes involving the cyclic sulfonium ion intermediate or traditional π-complexes.
Magnetic circularly polarized luminescence from spin–flip transitions in a molecular ruby
Authors: Gabbani Alessio , Poncet Maxime , Pescitelli Gennaro , Carbonaro Laura , Krzystek J. , Colacio Enrique , Piguet Claude , Pineider Francesco , Di Bari Lorenzo , Jiménez Juan-Ramón , Zinna Francesco
Published: October 2024

Magnetic circularly polarized luminescence of spin–flip transitions of a Cr(iii) complex is measured at low field.
Competition between ion–ion electrostatic correlations and hydrodynamic slip radically changes diffusioosmosis
Authors: Zhang Shengji , Chu Henry C. W.
Published: October 2024

We have developed a mathematical model that predicts that hydrodynamic slip can eliminate the diffusioosmotic flow reversal due to electrostatic correlations.
Regulating Co–O covalency to manipulate mechanistic transformation for enhancing activity/durability in acidic water oxidation
Authors: Zhang Jiachen , Chen Guangbo , Sun Dongmei , Tang Yawen , Xing Wei , Sun Hanjun , Feng Xinliang
Published: October 2024

A Ru SAs-CoOx catalyst is reported to overcome the balance between catalytic activity and dynamic durability for acidic OER via the preferential substitution of Ru for the Co2+ (Td) site of Co3O4.
Methane C(sp3)–H bond activation by water microbubbles
Authors: Li Juan , Xu Jinheng , Song Qingyuan , Zhang Xinxing , Xia Yu , Zare Richard N.
Published: October 2024

Microbubble-induced oxidation offers an effective approach for activating the C(sp3)–H bond of methane under mild conditions, achieving a methane activation rate of up to 6.7% per hour under optimized parameters.
Organic/inorganic heterostructures templated by interfacial instability-driven BCP colloids in deformable emulsion droplets
Authors: Song Yuqing , Yan Nan , Wan Lingli , Li Jingjing , Gao Ye
Published: October 2024

Core–shell colloids are self-assembled in emulsion droplets driven by interfacial instability, which serve as excellent scaffolds for designing organic/inorganic heterostructures.
Polymerization-induced diffusion-driven formation of a cholesteric liquid crystal polymer network film with double helical pitches
Authors: Li Zongqi , Wang Tingting , Ma Zhuang , Wu Limin , Li Yi , Liu Wei , Yang Yonggang
Published: September 2024

Cholesteric liquid crystal polymer network films were prepared through polymerization-induced chiral dopant diffusion, and were suitably applied for decoration and anti-counterfeiting.
A Novel Approach of Optimal Signal Streaming Analysis Implicated Supervised Feedforward Neural Networks
Authors: Ali Farhan , Yigang He
Published: October 2024

The analysis and interpretation of enormous amounts of data generated by 5G networks present several challenges related to noise, precision, and feasibility validation. Therefore, this study aims to evaluate the effectiveness of channel equalisation in the network and enhance it by distributing signals over all subcarriers and symbols. The error‐free signal received ensures the reliable transmission of signals in the network connection. These simulations were undertaken to fulfil the needs of and adapt the transmission properties according to the specific conditions of the channel. The dataset consists of artificially generated radio waves to train signals through neural networks (NNs) and machine learning algorithms to detect errors properly. The primary objective is to achieve optimal signal performance. In this regard, an artificial neural network (ANN) was initially employed, explicitly utilising the back‐propagation technique and a feedforward multilayer perceptron (MLP). In addition, the signals were subjected to train using a real‐time simulator, employing feedforward neural network and support vector machine (SVM) to validate the proposed methodology. Feedforward MLP achieved the highest performance in simulations compared to SVM. The scheme is promising to achieve optimal signal performance in real‐time.
Privacy‐Enhanced Data Sharing Systems from Hierarchical ID‐Based Puncturable Functional Encryption with Inner Product Predicates
Authors: Lee Cheng-Yi , Liu Zi-Yuan , Mambo Masahiro , Tso Raylin
Published: September 2024

The emergence of cloud computing enables users to upload data to remote clouds and compute them. This drastically reduces computing and storage costs for users. Considering secure computing for multilevel users in enterprises, the notion of hierarchical identity‐based inner product functional encryption (HIB‐IPFE) is proposed. In this cryptosystem, a sender can encrypt a vector into a ciphertext with a hierarchical identity, while a receiver who possesses a secret key corresponding to the same hierarchical identity and a vector can decrypt the ciphertext and obtain the inner product . However, HIB‐IPFE is not sufficient to capture flexible data sharing and forward security. In this study, we present a notion of hierarchical identity‐based puncturable HIBP‐IPFE. Furthermore, we present a formal definition and security model of HIBP‐IPFE to guarantee data confidentiality and receiver anonymity. Compared with HIB‐IPFE, our proposed scheme enables users to puncture keys on specific tags ensuring that the punctured keys cannot be used to decrypt the ciphertexts associated with those tags. The proposed scheme is provably secure under d‐DBDHE assumption in the standard model. The experimental results indicate that our scheme is more practical in cloud computing, with superior functionality.
On the stabilizing contribution of different grid‐forming controls to power systems
Authors: Lamrani Yahya , Colas Frédéric , Van Cutsem Thierry , Cardozo Carmen , Prevost Thibault , Guillaud Xavier
Published: October 2024

The increasing penetration of power‐electronics interfaced resources brings new challenges regarding the small‐signal stability of power systems. To address this issue, grid‐forming (GFM) controlled converters have emerged as an alternative to their conventional grid‐following counterparts. This paper investigates the mechanisms behind converters driven stability and quantifies the stabilizing effect of GFM controls. The linearized state‐space model of different combinations of control strategies is analysed in a multi‐infeed system considering various operating points. Through a parametric sensitivity study and an examination of the participation factors of key eigenvalues of the linearized models, it is confirmed that GFM controls contribute to system stabilization. Moreover, this paper demonstrates that this stabilizing effect varies significantly depending on the specific GFM control implemented: whether a current control loop is used or not notably impacts stability.
Fault location method for new distribution networks based on waveform matching of time–frequency travelling waves
Authors: Zhou Zhongqiang , Wen Yuan , Deng Moujun , Ma Jianwei , Zeng Jupeng , She Xiaolong
Published: October 2024

Some existing fault location methods for distribution networks rely too much on the local wave head information of the time or frequency domain signals, making it difficult to adapt to the increasingly complex structure and operating conditions of the distribution network after the new energy access. For improvement, the travelling wave (TW) time and frequency ranges that can effectively avoid waveform distortion caused by new energy access are analysed. The one‐to‐one matching relationship between the TW waveforms in these ranges and the fault positions is revealed. A fault TW time–frequency matrix with specific time and frequency windows is constructed, and a new distribution network fault location method is proposed based on the matching technique of waveform features, which realises the accurate fault location by exploring the proportionality between the cumulative trend of the matrix energy amplitude deviation and the fault point position. Simulation test results show that the proposed method is not affected by the complex structure of distribution networks such as new energy access and overhead‐cable line mixing on fault location and flexibly transforms the fault location problem into a time–frequency TW waveform matching problem, which improves the accuracy and robustness of the fault location for new distribution networks to a degree.
Skelettale Verankerung in der Kieferorthopädie – Evidenz, Nutzen und
Limitationen
Authors: Becker Kathrin , Langer Lisa Josefine , Mücke Katharina
Published: September 2024

In der Kieferorthopädie ist eine präzise und akkurate Diagnostik notwendig, um
die Ursachen von dentalen und skelettalen Malokklusionen zu analysieren und
patientenindividuelle Therapiekonzepte zu entwickeln. Auf dieser Basis kann
entschieden werden, ob eine Dysgnathie ursächlich therapiert, oder ob eine
dentoalveoläre Kompensation angestrebt werden soll. Für den Erfolg der Therapie
ist dann die Wahl einer geeigneten Verankerung maßgeblich.

Die skelettale Verankerung stellt in vielen Situationen eine nebenwirkungsarme
und effektive Alternative zu konventionellen Verankerungsmöglichkeiten dar. In
einigen Fällen erlaubt sie zudem Maßnahmen, die anders gegenwärtig nicht
umgesetzt werden können. Ein relevanter Unterschied kieferorthopädischer
Implantate im Vergleich zu dentalen Implantaten ist dabei, dass sie nur temporär
im Knochen verbleiben, sodass sich die mikro- und makrostrukturellen
Anforderungsprofile unterscheiden.

Ziel des Artikels ist es, die Geschichte der skelettalen Verankerung in der
Kieferorthopädie zusammenzufassen, Charakteristika kieferorthopädischer
Mini-Implantate aufzuzeigen, die wichtigsten Insertionsgebiete zu beleuchten und
typische Indikationen zu erläutern.
From Standard of Care to Emerging Innovations: Navigating the Evolution of Pharmacological Treatment of Gestational Diabetes
Authors: Palatnik Anna , Feghali Maisa N.
Published: September 2024

The incidence of gestational diabetes mellitus (GDM) continues to increase in the United States and globally. While the first-line treatment of GDM remains diet and exercise, 30% of patients with GDM will require pharmacotherapy. However, many controversies remain over the specific glycemic threshold values at which pharmacotherapy should be started, how intensified the therapy should be, and whether oral agents are effective in GDM and remain safe for long-term offspring health. This review will summarize recently completed and ongoing trials focused on GDM pharmacotherapy, including those examining different glycemic thresholds to initiate therapy and treatment intensity.

Key Points
Loxenatide Alleviates High Glucose-Induced Pancreatic β-Cell
Senescence via Regulating the PERK/eIF2α Pathway
Authors: Yuan Junfang , Wang Yuzhong , Wang Defeng , Yan Han , Wang Ning
Published: September 2024

Glucagon-like peptide-1 (GLP-1) receptor agonists are effective hypoglycemic
agents for type 2 diabetes mellitus (T2DM). It was reported that T2DM was
implicated in pancreatic β-cell senescence. Whether loxenatide regulates
cellular senescence of pancreatic β-cells is to be investigated. Our results
revealed that high glucose (HG)-induced cellular senescence and elevated
expression of SASP factors inhibited cell proliferation and stimulated DNA
damage, which were reversed by loxenatide treatment. In addition, HG induction
resulted in promoted insulin secretion and insulin synthesis of pancreatic
β-cells and loxenatide treatment further strengthened these influences. In
addition, loxenatide could inactivate the PERK/eIF2α signaling pathway via
decreasing the levels of p-PERK and p-eIF2α in HG-induced pancreatic β-cells.
Furthermore, CCT020312, an activator of the PERK/eIF2α signaling pathway,
abolished loxenatide-mediated inhibiting cellular senescence, elevating cell
proliferation and improving DNA damage and enhancing insulin secretion of
HG-induced pancreatic β-cells. In conclusion, our results indicated that
loxenatide impeded cellular senescence, promoted cell proliferation, improved
DNA damage, enhanced insulin secretion and insulin synthesis of HG-induced
pancreatic β-cells through modulating the PERK/eIF2α signaling pathway.
Epidemiology of Patient Record Duplication
Authors: Sahin Onur , Zhao Audrey , Applegate Reuben Joseph , Johnson Todd R. , Bernstam Elmer V.
Published: September 2024

Objectives Duplicate patient records can increase costs and medical errors. We assessed the association between demographic factors, comorbidities, health care usage, and duplicate electronic health records.

Methods We analyzed the association between duplicate patient records and multiple demographic variables (race, Hispanic ethnicity, sex, and age) as well as the Charlson Comorbidity Index (CCI), number of diagnoses, and number of health care encounters. The study population included 3,018,413 patients seen at a large urban academic medical center with at least one recorded diagnosis. Duplication of patient medical records was determined by using a previously validated enterprise Master Person Index.

Results Unknown or missing demographic data, Black race when compared with White race (odds ratio [OR]: 1.35, p < 0.001), Hispanic compared with non-Hispanic ethnicity (OR: 1.48, p < 0.001), older age (OR: 1.01, p < 0.001), and “Other” sex compared with female sex (OR: 4.71, p < 0.001) were associated with higher odds of having a duplicate record. Comorbidities (CCI, OR: 1.10, p < 0.001) and more encounters with the health care system (OR: 1.01, p < 0.001) were also associated with higher odds of having a duplicate record. In contrast, male sex compared with female sex was associated with lower odds of having a duplicate record (OR: 0.88, p < 0.001).

Conclusion The odds of duplications in medical records were higher in Black, Hispanic, older, nonmale patients with more health care encounters, more comorbidities, and unknown demographic data. Understanding the epidemiology of duplicate records can help guide prevention and mitigation efforts for high-risk populations. Duplicate records can contribute to disparities in health care outcomes for minority populations.
Dermal Regeneration Template Generated Skin Can Be Raised as A Flap: A New Dimension in Aesthetic Restoration
Authors: Sharma Alok , Sankhe Manashree
Published: October 2024

Childhood scars can lead to hideous aesthetic and functional deformities in young adults, which can be particularly distressing when involving the face and the breast in a female. Aesthetic restoration requires replacement of the whole or a part of the scarred skin by soft, pliable, and texture-matching skin, which nearly always is in short supply. Dermal regeneration templates (DRTs) can help in skin regeneration that is almost always aesthetically superior to most flaps. Aesthetic demands at the time of final restoration may require the regenerated skin to be moved as a local flap. As regenerated skin from dermal templates is known to match the vascularity of normal native skin, raising it as a flap should follow logically. This, however, has never been attempted to the best of our knowledge after a thorough literature search. We report a case of successfully using DRT-generated skin raised as a flap for aesthetic reconstruction of a postburn scarred breast in a young female. This adds a whole new dimension to the use of DRTs and points to a new field of research in scar management and aesthetic restoration.
Li diffusion in oxygen–chlorine mixed anion borosilicate glasses using a machine-learning simulation
Authors: Urata Shingo , Kayaba Noriyoshi
Published: October 2024

Lithium-ion conducting borate glasses are suitable for solid-state batteries as an interfacial material between a crystalline electrolyte and an electrode, thanks to their superior formability. Chlorine has been known to improve the electron conductivity of borate glasses as a secondary anion. To examine the impact of chlorine on lithium dynamics, molecular dynamics (MD) simulations were performed with a machine-learning interatomic potential (MLIP). The accuracy of the MLIP in modeling chlorine-doped lithium borate (LBCl) and borosilicate (LBSCl) glasses was verified by comparing with available experimental data on density, neutron diffraction S(q), and glass transition temperatures (Tg). While the MLIP-MD simulations underestimated the density when an isobaric–isothermal (NPT) ensemble was used, the glass models relaxed using the NPT ensemble after a melt-quench simulation employing a canonical (NVT) ensemble possessed reasonable density. The LBCl and LBSCl glass models exhibited increased lithium ion diffusion, and the ions were found to travel longer distances with an increase in the chlorine content. According to the structural analyses, it was observed that chlorine ions primarily interacted with lithium ions rather than the network formers. Consequently, lithium ions that interacted with a higher amount of chlorine showed a moderate increase in mobility. In summary, the MLIP demonstrated reasonable accuracy in modeling chlorine-containing borate glasses and enabled the investigation of the effect of chlorine on electron conductivity. In contrast, the first sharp diffraction peaks in S(q) deviated from the experimental diffractions, suggesting that additional efforts are required to accurately model the middle-range structure of the glasses.
Enhancing eMSOT with nonlinear mixed model approaches for precise blood oxygenation imaging in tissues
Authors: Han Pengwei , Lv Yiping , Zhang Binxue , Wu Shuang , Wang Jiayue , Zhang Hao , Gao Feng , Li Jiao
Published: October 2024

Multispectral optoacoustic tomography (MSOT) utilizes multiple wavelengths to illuminate tissue, producing a series of optoacoustic images rich in spectral information. This approach offers a more comprehensive spectral profile compared to conventional optoacoustic techniques. Contrasted with single-wavelength optoacoustic images, the spectral information can be amalgamated with endogenous chromophores or exogenous dyes within biological organisms, thereby unveiling physiological, cellular, and subcellular functions. The development of eigenspectral optoacoustic tomography (eMSOT), grounded in the linear mixture model (LMM), along with its various derivative methods, facilitates label-free imaging of tissue oxygen saturation in deep-seated structures. However, the effectiveness of the LMM may diminish in the presence of multiple scattering effects or inter-substance interactions, thereby impairing the performance of the eMSOT method in heterogeneous tissues. To address this issue, we propose incorporating a nonlinear model to enhance the eMSOT technique, which we refer to as NL-eMSOT (non-linear eMSOT). This model employs the Hadamard product as a nonlinear component of the LMM, effectively characterizing the interactions between photons and both oxygenated and deoxygenated hemoglobin within the near-infrared spectral window. This innovation resolves the nonlinear unmixing problem inherent in optoacoustic imaging. Our approach, validated through numerical simulations, phantom experiments, and in vivo studies, improves the accuracy of quantitative oxygen saturation estimation in heterogeneous tissues by accounting for inter-substance interactions. Consequently, it necessitates the consideration of more complex mixing models to adequately address nonlinear interactions.
Where is the hidden intramolecular H-bonding vibrational signal in the proline matrix IR spectrum?
Authors: Langford James , Zhang Yuzhe , Chen Zehua , Yang Yang
Published: October 2024

The assignment of the hydrogen bonded O–H stretch vibration in the proline matrix IR spectrum has sparked controversy. Employing constrained nuclear electronic orbital methods, we provide a clear assignment that the vibrational frequency drops to near 3000 cm−1 as a result of the interplay between electronic effects, nuclear quantum effects, and matrix effects.
X-ray photoelectron and NEXAFS spectroscopy of thionated uracils in the gas phase
Authors: Mayer Dennis , Handrich Max , Picconi David , Lever Fabiano , Mehner Lisa , Murillo-Sanchez Marta L. , Walz Constantin , Titov Evgenii , Bozek John , Saalfrank Peter , Gühr Markus
Published: October 2024

We present a comprehensive, combined experimental and theoretical study of the core-level photoelectron and near-edge x-ray absorption fine structure (NEXAFS) spectra of 2-thiouracil, 4-thiouracil, and 2,4-dithiouracil at the oxygen 1s, nitrogen 1s, carbon 1s, and the sulfur 2s and 2p edges. X-ray photoelectron spectra were calculated using equation-of-motion coupled-cluster theory (EOM-CCSD), and NEXAFS spectra were calculated using algebraic diagrammatic construction and EOM-CCSD. For the main peaks at O and N 1s as well as the S 2s edge, we find a single photoline. The S 2p spectra show a spin–orbit splitting of 1.2 eV with an asymmetric vibrational line shape. We also resolve the correlation satellites of these photolines. For the carbon 1s photoelectrons, we observe a splitting on the eV scale, which we can unanimously attribute to specific sites. In the NEXAFS spectra, we see very isolated pre-edge features at the oxygen 1s edge; the nitrogen edge, however, is very complex, in contrast to the XPS findings. The C 1s edge NEXAFS spectrum shows site-specific splitting. The sulfur 2s and 2p spectra are dominated by two strong pre-edge transitions. The S 2p spectra show again the spin–orbit splitting of 1.2 eV.
One molecule to couple them all: Toward realistic numbers of molecules in multiscale molecular dynamics simulations of exciton-polaritons
Authors: Sokolovskii Ilia , Morozov Dmitry , Groenhof Gerrit
Published: October 2024

Collective strong coupling of many molecules to the confined light modes of an optical resonator can influence the photochemistry of these molecules, but the origin of this effect is not yet fully understood. To provide atomistic insights, several approaches have been developed based on quantum chemistry or molecular dynamics methods. However, most of these methods rely on coupling a few molecules (or sometimes only one) to a single cavity mode. To reach the strong coupling regime with such a small number of molecules, much larger vacuum field strengths are employed than in experiments. To keep the vacuum field realistic and avoid potential artefacts, the number of coupled molecules should be significantly increased instead, but that is not always possible due to restrictions on computational hardware and software. To overcome this barrier and model the dynamics of an arbitrarily large ensemble of molecules coupled to realistic cavity fields in atomistic molecular dynamics simulations, we propose to coarse-grain subsets of molecules into one or more effective supermolecules with an enhanced dipole moment and concerted dynamics. To verify the validity of the proposed multiscale model, we performed simulations in which we investigated how the number of molecules that are coupled to the cavity affects excited-state intra-molecular proton transfer, polariton relaxation, and exciton transport.
Exciting DeePMD: Learning excited-state energies, forces, and non-adiabatic couplings
Authors: Dupuy Lucien , Maitra Neepa T.
Published: October 2024

We extend the DeePMD neural network architecture to predict electronic structure properties necessary to perform non-adiabatic dynamics simulations. While learning the excited state energies and forces follows a straightforward extension of the DeePMD approach for ground-state energies and forces, how to learn the map between the non-adiabatic coupling vectors (NACV) and the local chemical environment descriptors of DeePMD is less trivial. Most implementations of machine-learning-based non-adiabatic dynamics inherently approximate the NACVs, with an underlying assumption that the energy-difference-scaled NACVs are conservative fields. We overcome this approximation, implementing the method recently introduced by Richardson [J. Chem. Phys. 158, 011102 (2023)], which learns the symmetric dyad of the energy-difference-scaled NACV. The efficiency and accuracy of our neural network architecture are demonstrated through the example of the methaniminium cation CH2NH2+.
Comment on ‘A PET reconstruction formulation that enforces non-negativity in projection space for bias reduction in Y-90 imaging’
Authors: Merasli Alexandre , Ponsi Brunnhilde , Millardet Maël , Carlier Thomas , Stute Simon
Published: October 2024

We read with great interest the paper by Lim et al (2018 Phys. Med. Biol.
63 035042) on bias reduction in Y-90 PET imaging. In particular, they proposed a new formulation of the tomographic reconstruction problem that enforces non-negativity in projection space as opposed to image space. We comment on the algorithm they derived from this formulation and bring some clarifications on the constraint that this algorithm respects.
Evaluation of a-NbGe films as a candidate material for superconducting nanowire single-photon detector (SNSPD) applications
Authors: Yadav Mahesh Gaurav , Yousuf Majid , Sharma Manish M , Pratap Pratiksha , Kumar Abhishek , Saini Abhilasha , Awana V P S , Achanta V G , Aloysius R P
Published: September 2024

We report on the superconducting properties of amorphous NbGe thin films of thickness in the range from 50 to 10 nm, to assess and compare their characteristics for single-photon detector capabilities with respect to established materials for single-photon detector (SPD). Resistance as a function of temperature and magnetic field was measured for the calculation of the microscopic parameters relevant for single-photon detector. HRXRD along with TEM analysis confirmed that the films are of an amorphous nature. Conductance fluctuation mechanisms such as Aslamazov–Larkin and Maki–Thompson were evoked to analyze the zero field (B = 0 T) resistance data and the results are in compliance with the experimental data. Similarly, the signature of 2D superconductivity in terms of Berezinskii–Kosterlitz–Thouless transition due to the binding and unbinding of vortex and antivortex pairs was also verified for a film thickness upto 25 nm. Longitudinal resistance (Rxx
) together with Hall resistance (Rxy
) was used to evaluate the superconducting and microscopic parameters of the samples both in the superconducting and in the normal state. The evaluation of single-photon detector capability is done majorly through transport measurements and the analysis of magneto-conductance above the transition temperature, through which different scattering mechanisms of the excited quasiparticles upon the incidence of the photon and its thermalization process were analyzed. Current–voltage characteristics performed at small magnetic fields enabled us to determine the vortex dynamics and the associated quasi particle relaxation time scale. Finally, the evaluated characteristics were compared with respect to the established superconducting systems for SPDs such as NbN, MoSi, WSi, NbRe etc. The characteristic time scales such as electron–electron scattering rate (τ
e–e), electron–fluctuation rate (τ
e–fl), and electron–phonon scattering rate evaluated from the transport measurements are within the same range as reported for other systems. From the analysis, we establish that a-NbGe could be a potential candidate for superconducting nanowire single-photon detectors (SNSPDs) and also a potential candidate for the wavelength tunability of SNSPDs. Changing the crystallinity of the film can alter the T
c, as well as the superconducting energy gap.
Tomographic redshift dipole: testing the cosmological principle
Authors: da Silveira Ferreira Pedro , Marra Valerio
Published: October 2024

The cosmological principle posits that the universe is statistically homogeneous and
isotropic on large scales, implying all matter shares the same rest frame. This principle suggests
that velocity estimates of our motion from various sources should agree with the cosmic microwave
background (CMB) dipole's inferred velocity of 370 km/s. Yet, for over two decades, analyses of
radio galaxy and quasar catalogs have found velocities at odds with the CMB dipole, with tensions
up to 5σ. In a blind analysis of BOSS and eBOSS spectroscopic data from galaxies and
quasars across 0.2 < z < 2.2, we applied a novel dipole estimator for a tomographic approach,
robustly correcting biases and quantifying uncertainties with realistic mock catalogs. Our
findings with eBOSS data (0.6 < z < 2.2), indicating a velocity of 196+92
-79-79 km/s,
demonstrate a 2σ agreement with the CMB dipole when considering the full 3D vector
distribution and a 3-to-6σ tension with previous number count studies. This result supports
the cosmological principle, emphasizing the consistency of our motion with the CMB across vast
cosmic distances. On the other hand, the BOSS data revealed potential unmodeled systematics; the
estimator could not be minimized using the LOWZ set (0.2 < z < 0.4), and the CMASS set (0.4 < z < 0.6)
presented results that pointed towards the southern hemisphere, conflicting with the CMB dipole.
Addressing the disparities with earlier number count analyses and understanding possible
systematics in spectroscopic measurements will be essential to further validate the cosmological
principle.
Cost of resilience to climate change: migration, conflicts, and epidemics in imperial China
Authors: Pei Qing , Qiu Mengyuan , Li Guodong , Wu Kendra M , Mordechai Lee , Liu Wenqing , Zhang Haolin
Published: October 2024

A growing scholarship is focusing on the cost of social resilience to climate change in the past. Among different resilience strategies, migration could be effective for nomadic societies despite the potential consequences of conflicts and epidemics. Thus, this study utilizes historical records to statistically investigate the linkages among nomadic migrations, nomad–farmer conflicts, and epidemics under climate change and population pressure in imperial China (200 BCE–1840 CE) on the national and provincial scales. The current study will first attempt to empirically identify and analyze the cost of resilience to climate change mainly in the direction from nomadic societies to agrarian societies in historical China. In particular, we show the cost of nomadic migration passed in a chain mechanism as ‘climate change → nomadic migration → nomad–farmer conflicts → epidemics.’ Nomad–farmer conflicts were one direct effect of nomadic migration, while epidemics were an indirect one. Spatially, more provinces were affected under the direct effect than under the indirect effect. Furthermore, the first level of chain ‘nomadic migration → nomad–farmer conflicts’ covers more provinces than the second level ‘nomad–farmer conflicts → epidemics’. These empirical results remind us to identify and avoid the cost of resilience as early as possible before the cost may transmit further in a chain manner. However, the provinces outside the concentrated nomad–farmer conflicts did not demonstrate significant linkages between conflicts and epidemics, which highlights the importance of peaceful cross-civilizational and inter-societal interactions against common challenges of climate change. This study with a cross-scale perspective in geography provides a theoretical implication to improve the current understanding on climate justice and have a practical value to avoid or minimize the cost of resilience.
Continuous cooling transformation in micro-alloyed medium-carbon steel and optimization of the forging process for half-shaft production
Authors: Huang Boyuan , Sun Wanli , Zhang Chaolei , Song Renbo , Sun Jianlin , Ding Wenbin
Published: October 2024

Micro-alloyed medium-carbon steel is increasingly used as a cost-effective alternative to quenched and tempered steel in the production of half-shaft components. Current research emphasizes controlling the microstructure during thermomechanical processing to achieve the desired structural properties after cooling. This study investigated the effect of continuous cooling transformation on the microstructure and mechanical properties of micro-alloyed medium-carbon steel. At a cooling rate of 0.5 °C s−1, only pearlite transformation occurred. At rates between 1 °C s−1 and 8 °C s−1, both bainite and martensite transformations were observed, while only martensite formed at rates exceeding 12 °C s−1. Subsequently, a four-factor, three-level orthogonal experiment was designed based on the actual production process for half shafts. The optimal forging parameters were identified as a heating temperature of 1000 °C, a deformation temperature of 920 °C, a deformation extent of 15%, and a cooling rate of 0.5 °C s−1. The study offered solutions to enhance microstructural uniformity and effectively manage abnormal bainite and martensite formations, thereby establishing a foundation for the high-quality application of micro-alloyed medium-carbon steel in half-shaft components.
Robust generation of N-partite N-level singlet states by identical particle interferometry
Authors: Piccolini Matteo , Karczewski Marcin , Winter Andreas , Lo Franco Rosario
Published: October 2024

We propose an interferometric scheme for generating the totally antisymmetric state of N identical bosons with N internal levels (generalized singlet). This state is a resource for various problems with dramatic quantum advantage. The procedure uses a sequence of Fourier multi-ports, combined with coincidence measurements filtering the results. Successful preparation of the generalized singlet is confirmed when the N particles of the input state stay separate (anti-bunch) on each multiport. The scheme is robust to local lossless noise and works even with a totally mixed input state.
Bone-patellar tendon-bone, hamstring, and quadriceps tendon autografts for anterior cruciate ligament reconstruction in skeletally immature patients: a systematic review
Authors: Migliorini Filippo , Cocconi Federico , Schäfer Luise , Vaishya Raju , Kämmer Daniel , Maffulli Nicola
Published: September 2024

Introduction

Historically, anterior cruciate ligament (ACL) ruptures in the paediatric age group were managed conservatively with bracing, casting, activity modification, and physical therapy. However, most of these patients had to reduce their sports activities, and secondary damages to the affected knee were prevalent.

Source of data

Published scientific literature in Embase, Web of Science, PubMed, and Google Scholar databases.

Areas of agreement

ACL reconstruction in children with open physes patients is debated. Any damage to the physes around the knee could lead to growth abnormalities and axial deviation of the knee.

Areas of controversy

Different grafts are available and suitable for ACL reconstruction in skeletally immature patients; however, which graft performs better remains unclear.

Growing points

This systematic review compared bone-patellar tendon-bone (BPTB), hamstring tendon (HT), and quadriceps tendon (QT) autografts for ACL reconstruction in skeletally immature patients. The joint laxity, Patient-reported outcome measures (PROMs), return to sport, and complications were compared.

Areas timely for developing research

In skeletally immature patients, HT, BPTB, and QT autografts for ACL reconstruction yielded good outcomes. Comparative studies are strongly required to establish the most suitable autograft.
White-box machine-learning models for accurate interfacial tension prediction in hydrogen–brine mixtures
Authors: Lv Qichao , Xue Jinglei , Li Xiaochen , Rezaei Farzaneh , Larestani Aydin , Norouzi-Apourvari Saeid , Abdollahi Hadi , Hemmati-Sarapardeh Abdolhossein
Published: October 2024

The severity of climate change and global warming necessitates the need for a transition from traditional hydrocarbon-based energy sources to renewable energy sources. One intrinsic challenge with renewable energy sources is their intermittent nature, which can be addressed by transforming excess energy into hydrogen and storing it safely for future use. To securely store hydrogen underground, a comprehensive knowledge of the interactions between hydrogen and residing fluids is required. Interfacial tension is an important variable influenced by cushion gases such as CO2 and CH4. This research developed explicit correlations for approximating the interfacial tension of a hydrogen–brine mixture using two advanced machine-learning techniques: gene expression programming and the group method of data handling. The interfacial tension of a hydrogen–brine mixture was considered to be heavily influenced by temperature, pressure, water salinity, and the average critical temperature of the gas mixture. The results indicated a higher performance of the group method of data handling-based correlation, showing an average absolute relative error of 4.53%. Subsequently, Pearson, Spearman, and Kendall methods were used to assess the influence of individual input variables on the outputs of the correlations. Analysis showed that the temperature and the average critical temperature of the gas mixture had considerable inverse impacts on the estimated interfacial tension values. Finally, the reliability of the gathered databank and the scope of application for the proposed correlations were verified using the leverage approach by illustrating 97.6% of the gathered data within the valid range of the Williams plot.
Preparation of Chiral Stationary Phase Based on 1,1′-bi-2-Naphthol for Chiral Enantiomer Separation
Authors: Fan Kun , Dong Rui , Hou Wenqing , Yang Canyu , Sun Kongchun , Xu LvJing , Chang Bingquan , Wang Desheng , Zhang Congcong , Shen Baochun
Published: September 2024

Two enantiomeric novel chiral stationary phases (CSPs) R-3-Amide-BINOL CSP (CSP-1) and S-3-Amide-BINOL CSP (CSP-2) were prepared using (R/S)-1,1′-bi-2-naphthol (BINOL) derivatives as chiral selectors. The structure of CSPs was characterized by nuclear magnetic resonance, scanning electron microscope and elemental analysis. Four chiral solutes were selected under normal phase HPLC conditions to evaluate the chiral separation ability of the two novel CSPs. The effects of mobile phase and acidic additives on enantiomeric separation were investigated. The combination of molecular docking simulation and experimental data has elucidated the crucial role of hydrogen bonds and π-π interactions formed between the analyte and CSP in chiral recognition, and different configurations of CSP can cause enantiomeric elution sequence reversal, indicating that the configuration of chiral selectors in CSP has a significant impact on chiral recognition ability.
Fault tolerance of hierarchical cubic networks based on cluster fault pattern
Authors: Lv Mengjie , Fan Weibei , Dong Hui , Wang Guijuan
Published: October 2024

Connectivity is a meaningful metric parameter and indicator for estimating network reliability and evaluating network fault tolerance. However, the traditional connectivity and current conditional connectivity do not take into account the association between a certain node and its neighboring nodes. In fact, adjacent nodes are easily influenced by each other so that the failing probability of adjacent nodes around a faulty node is high. Therefore, cluster and super cluster connectivities are proposed to more intuitively measure the fault tolerance of the network. In this paper, we mainly explore the cluster connectivity and super cluster connectivity of the hierarchical cubic network $HCN_{n}$. In detail, we show that $\kappa (HCN_{n}\mid K_{1, 0}(K_{1, 0}^{*}))=n+1$, $\kappa (HCN_{n}\mid K_{1, 1}(K_{1, 1}^{*}))=\kappa ^{\prime}(HCN_{n}\mid K_{1, 1}(K_{1, 1}^{*}))=n+1$, $\kappa (HCN_{n}\mid K_{1, m}(K_{1, m}^{*}))=\lceil n/2\rceil +1$ ($2\leq m\leq 4$), $\kappa ^{\prime}(HCN_{n}\mid K_{1, 0}(K_{1, 0}^{*}))=2n$, and $\kappa ^{\prime}(HCN_{n}\mid K_{1, m}(K_{1, m}^{*}))=n+1$ ($2\leq m\leq 3$) if $n$ is odd and $\kappa ^{\prime}(HCN_{n}\mid K_{1, m}(K_{1, m}^{*}))=n$ ($2\leq m\leq 3$) if $n$ is even, where $n\geq 4$.
Prevalence and accurate diagnosis of polycystic ovary syndrome in adolescents across world regions: a systematic review and meta-analysis
Authors: Neven Adriana C H , Forslund Maria , Ranashinha Sanjeeva , Mousa Aya , Tay Chau Thien , Peña Alexia , Oberfield Sharon , Witchel Selma , Teede Helena , Boyle Jacqueline A
Published: October 2024

Objectives

To examine the global prevalence of polycystic ovary syndrome (PCOS) among adolescents across world regions, comparing the 2003 Rotterdam consensus criteria with the current International Evidence-based PCOS Guideline criteria which omits polycystic ovarian morphology (PCOM).

Design

Systematic review and meta-analysis, Prospero CRD42022372029.

Methods

OVID MEDLINE, All EBM, PsycInfo, EMBASE, and CINAHL were searched from 1990 to November 2023 for studies assessing the prevalence of PCOS in unselected adolescent populations.

Results

Overall, 15 708 articles were identified. After removal of duplicates, 11 868 titles and abstracts and 445 full texts were assessed. Of these, 24 articles reporting on 23 studies from five world regions were included. In meta-analysis of 20 studies (n = 14 010 adolescents), global prevalence was 9.8% (95% CI 7.2, 12.3) according to original Rotterdam criteria, and 6.3% (95% CI 3.9, 8.8) according to International Evidence-based Guideline criteria. Global PCOS prevalence based on self-report was 9.8% (95% CI 5.5, 14.1). Grouped by WHO region, prevalence ranged from 2.9% (95% CI 2.0, 3.9) in the Western Pacific region to 11.4% (95% CI 7.1, 15.7) in the South-East Asia region according to guideline criteria.

Conclusion

This paramount global meta-analysis on adolescent PCOS diagnosis directly informed the 2023 International PCOS Guideline. Guideline criteria generated a global PCOS prevalence of 6.3%, compared with 9.8% on Rotterdam criteria (including PCOM). Excluding PCOM, which overlaps with normal pubertal transition, is expected to deter over-diagnosis. To avoid under-diagnosis, the Guideline recommends identifying those with either irregular cycles or hyperandrogenism as being “at risk”; this group should undergo longitudinal serial evaluations until adulthood.