bluuebunny/crossref_metadata_2025 huggingface dataset:
Bilateral hip exoskeleton assistance enables faster walking in individuals with chronic stroke-related gait impairments
Authors: Livolsi Chiara , Conti Roberto , Ciapetti Tommaso , Guanziroli Eleonora , Fridriksson Thor , Alexandersson Ásgeir , Trigili Emilio , Giovacchini Francesco , Lova Raffaele Molino , Esquenazi Alberto , Molteni Franco , Crea Simona , Vitiello Nicola
Published: January 2025

Millions of individuals surviving a stroke have lifelong gait impairments that reduce their personal independence and quality of life. Reduced walking speed is one of the major problems limiting community mobility and reintegration. Previous studies have shown positive effect of robot-assisted gait training utilizing hip exoskeletons for individuals with gait impairments due to a stroke, leading to increased walking speed in post-treatment compared to pre-treatment assessments. However, no evidence emerged of a significant increasing in walking speed attributable to device usage compared to walking without the device. In this pilot investigation, we observed that hip flexion/extension assistance delivered by a portable bilateral powered hip exoskeleton increased overground self-selected walking speed by 20.2 ± 5.0% on average among six chronic post-stroke survivors. When comparing walking with and without the hip exoskeleton within the same experimental session, the observed speed increment resulted in statistically and clinically meaningful improvement (0.14 ± 0.03 m/s > minimal clinically important difference, p = 0.015). The increased walking speed was the result of a higher self-selected cadence and longer step length both on the paretic and nonparetic limbs. By facilitating gait, a bilateral hip exoskeleton could be a viable technology for extending locomotor mobility and facilitating gait training of individuals affected by post-stroke hemiparesis.
Autophagy regulator ATG5 preserves cerebellar function by safeguarding its glycolytic activity
Authors: Tutas Janine , Tolve Marianna , Özer-Yildiz Ebru , Ickert Lotte , Klein Ines , Silverman Quinn , Liebsch Filip , Dethloff Frederik , Giavalisco Patrick , Endepols Heike , Georgomanolis Theodoros , Neumaier Bernd , Drzezga Alexander , Schwarz Guenter , Thorens Bernard , Gatto Graziana , Frezza Christian , Kononenko Natalia L.
Published: January 2025

Dysfunctions in autophagy, a cellular mechanism for breaking down components within lysosomes, often lead to neurodegeneration. The specific mechanisms underlying neuronal vulnerability due to autophagy dysfunction remain elusive. Here we show that autophagy contributes to cerebellar Purkinje cell (PC) survival by safeguarding their glycolytic activity. Outside the conventional housekeeping role, autophagy is also involved in the ATG5-mediated regulation of glucose transporter 2 (GLUT2) levels during cerebellar maturation. Autophagy-deficient PCs exhibit GLUT2 accumulation on the plasma membrane, along with increased glucose uptake and alterations in glycolysis. We identify lysophosphatidic acid and serine as glycolytic intermediates that trigger PC death and demonstrate that the deletion of GLUT2 in ATG5-deficient mice mitigates PC neurodegeneration and rescues their ataxic gait. Taken together, this work reveals a mechanism for regulating GLUT2 levels in neurons and provides insights into the neuroprotective role of autophagy by controlling glucose homeostasis in the brain.
Visual cognition in multimodal large language models
Authors: Schulze Buschoff Luca M. , Akata Elif , Bethge Matthias , Schulz Eric
Published: January 2025

A chief goal of artificial intelligence is to build machines that think like people. Yet it has been argued that deep neural network architectures fail to accomplish this. Researchers have asserted these models’ limitations in the domains of causal reasoning, intuitive physics and intuitive psychology. Yet recent advancements, namely the rise of large language models, particularly those designed for visual processing, have rekindled interest in the potential to emulate human-like cognitive abilities. This paper evaluates the current state of vision-based large language models in the domains of intuitive physics, causal reasoning and intuitive psychology. Through a series of controlled experiments, we investigate the extent to which these modern models grasp complex physical interactions, causal relationships and intuitive understanding of others’ preferences. Our findings reveal that, while some of these models demonstrate a notable proficiency in processing and interpreting visual data, they still fall short of human capabilities in these areas. Our results emphasize the need for integrating more robust mechanisms for understanding causality, physical dynamics and social cognition into modern-day, vision-based language models, and point out the importance of cognitively inspired benchmarks.
Metabolic characteristics of saponins from Panax notoginseng leaves biotransformed by gut microbiota in rats
Authors: Liu Jing , Shao Li , Zhou Jie , Li Shuang-Feng , Huang Jia-Meng , Peng Jing-Bo , Zhang Wei , Wan Jian-Bo , Huang Wei-Hua
Published: January 2025

Saponins are responsible for the clinical effects of Panax notoginseng leaves, which are traditionally produced as the single herb resource of ‘Qiye Shenan Pian’ in Chinese patent medicine.
Mung Bean-Derived Carbon Dots Suppress Ferroptosis of Schwann Cells via Nrf2/HO-1/GPX4 Pathway to Promote Peripheral Nerve Repair
Authors: Zheng Fei , Zhang Yumin , Zhou Hui , Li Jiangnan , Gao Junyang , Qu Xiaoli , Wu Xuejian , Lu Siyu , Wang Yuanyi , Zhou Nan
Published: January 2025

Background: Schwann cells (SCs) can potentially transform into the repair-related cell phenotype after injury, which can promote nerve repair. Ferroptosis occurs in the SCs of injured tissues, causing damage to...
The temperature dependence of Mössbauer quadrupole splitting values: a quantum chemical analysis
Authors: von Rhein Niklas , Krewald Vera
Published: January 2025

We investigate the temperature behavior of Mössbauer spectra of [Fe(TPP)(2-MeHIm)] with ab initio methods and identify its origin in varying fractions of positive and negative quadrupole splitting values at different temperatures.
Noble gas bonds facilitate anion⋯anion supramolecular assemblies: insights from CSD and DFT analysis
Authors: Gomila Rosa M. , Frontera Antonio
Published: January 2025

This study presents the first evidence of anion⋯anion interactions in tetracyanoborate mediated by NgBs, supported by DFT calculations and Cambridge Structural Database analysis.
Tunnel barriers for Fe-based spin valves providing high spin-polarized current
Authors: Shukla Gokaran , Abdullah Hasan M. , Schwingenschlögl Udo
Published: January 2025

We investigate the potential of CdS, ZnS, Cd3ZnS4, and Zn3CdS4 as tunnel barriers in magnetic tunnel junctions for spintronics.
Pressure-driven phase transformations on Mg3Ca(CO3)4 huntite carbonate
Authors: Santamaría-Pérez David , Chuliá-Jordán Raquel , Botan-Neto Benedito Donizeti , Bera Ganesh , Pellicer-Porres Julio , Bayarjargal Lkhamsuren , Otero-de-la-Roza Alberto , Popescu Catalin
Published: January 2025

The Ca–Mg double carbonate huntite, Mg3Ca(CO3)4, undergoes a second-order phase transition upon quasi-hydrostatic compression (21 GPa) that entails a progressive change in the coordination number of the Ca atoms, from 6 to 9.
Synthesis of a three-phase heterojunction NdVO4/V2O5/BiVO4 by cation exchange method for the degradation of anionic azo dye orange II
Authors: Li Liyang , Liao Zixi , Yi Jianhong , Fang Dong
Published: January 2025

This study prepared the NdVO4/V2O5/BiVO4 three-phase heterojunction via a cation exchange method, achieving a degradation efficiency of 96.15% for orange II dye. This method provides an effective approach for degrading anionic azo dyes.
Efficiency of lignin nanocapsules for delivering neem oil and capsaicin against pest insects: insights into the system Eruca sativa – Plutella xylostella
Authors: Falsini Sara , Nieri Tommaso , Papini Alessio , Salvatici Maria Cristina , Abou-Hassan Ali , Gonnelli Cristina , Ristori Sandra
Published: January 2025

A novel strategy based on lignin nanocapsules to deliver capsaicin and neem oil against Plutella xylostella.
Synthesis and screening of novel 2,4-bis substituted quinazolines as tubulin polymerization promoters and antiproliferative agents
Authors: Dwivedi Ashish Ranjan , Kumar Vijay , Prashar Vikash , Jangid Kailash , Kumar Naveen , Devi Bharti , Parkash Jyoti , Kumar Vinod
Published: January 2025

Twelve 2,4-bis-substituted quinazoline-based compounds were synthesized and screened for antiproliferative and tubulin polymerization enhancing potential.
Advanced wood–inorganic composites: preparation, properties and perspectives
Authors: Zhang Bingqian , Duan Gaigai , Qin Qin , Li Shanshan , Zhou Wei , Zhang Chunmei , Jiang Shaohua
Published: January 2025

A review on the modification methods, types of modifiers, and performance improvement of wood–inorganic composites.
Anomalous increase in the thermal conductivity of water on the addition of liquid-exfoliated magnesium diboride sheets
Authors: Ranjan Nisha , Srivastava Shubhang , Kamaraj Muthusamy , Ramaprabhu Sundara
Published: January 2025

The addition of MgB2 nanosheets into water, results in an enhancement of the thermal conductivity of the water to 25% at low volume fraction (ϕ). This observation claimed as anomalous when evaluated in the context of mean-field theory.
Hydride-containing Ag- and Au-rich 8-electron superatomic icosahedral cores: a DFT investigation
Authors: Liang Hao , Chiu Tzu-Hao , Kahlal Samia , Liao Jian-Hong , Liu C. W. , Saillard Jean-Yves
Published: January 2025

Up to three hydrides can be incorporated as interstitial dopants in centered icosahedral cores. These hydrides can move easily within their cage.
Constructing fecal-derived electrocatalysts for CO2 upcycling: simultaneously tackling waste and carbon emissions
Authors: Hu Yanxi , Wang Xintian , Liu Juan , Lu Xuanzhao , Huang Li , Jiang Yujing , Zhao Lingyu , Li Jinfeng , Yin Zhizhen , Cui Jian , Zhu Wenlei , Wang Yuanyuan
Published: January 2025

We developed a Cu-based electrocatalyst from pig manure-derived biochar for efficient CO2 reduction, achieving 87.14% faradaic efficiency and 44.80% multicarbon product selectivity.
Direct organocatalytic chemoselective synthesis of pharmaceutically active benzothiazole/benzoxazole-triazoles
Authors: Gorachand Badaraita , Lakshmi Pandhiti R. , Ramachary Dhevalapally B.
Published: January 2025

Pharmaceutically active benzothiazole/benzoxazole-containing 1,2,3-triazoles were furnished in very good yields with excellent selectivity by using an enolate-mediated organocatalytic [3 + 2]-cycloaddition.
Dichlorination of olefins with trichloroisocyanuric acid (TCCA) and tetrabutylammonium chloride (TBACl)
Authors: Koçak Ramazan
Published: January 2025

A new metal-free, molecular chlorine-free, environmentally friendly, atom-economical, short time, inexpensive and simple operation method with mild reaction conditions for chlorination of olefins was reported using TCCA and TBACl.
Trigonal antiprismatic mononuclear Cr(ii) spin-crossover complexes
Authors: Liu Shihao , Liu Qi , Deng Yi-Fei , Zhang Yuan-Zhu
Published: January 2025

A series of trigonal antiprismatic (aTPR) mononuclear Cr(ii) complexes were prepared and magnetically studied, which suggested that the aTPR configuration is advantageous for facilitating spin crossover, while the dynamics of spin transitions are closely linked to the structural distortions.
Efficient CH4 oxidation to C1/C2 oxygenates over cluster-dispersing Rh decorated ZSM-5
Authors: Zhang Xin , Li Wenzhi , Jin Jingting , Wang Liqun , Lu Zhiheng , Jiang Yihang
Published: January 2025

Converting methane directly into liquid oxygenated products such as methanol and acetic acid is an energy-efficient method with significant potential for various industrial applications.
Ni–Mo nanostructure alloys as effective electrocatalysts for green hydrogen production in an acidic medium
Authors: Kamel Medhat M. , Abd-Ellah Alaa A. , Alhadhrami A. , Ibrahim Mohamed M. , Anwer Zeinab M. , Shata Salah S. , Mostafa Nasser Y.
Published: January 2025

Ni–4Mo demonstrating its promise as a durable and efficient HER catalyst in acidic media.
Cold plasma activated CO2 desorption from calcium carbonate for carbon capture
Authors: Zhong Hongtao , Piriaei Daniel , Liccardo Gennaro , Kang Jieun , Wang Benjamin , Cargnello Matteo , Cappelli Mark A.
Published: January 2025

Cold plasmas powered by the renewable electricity can facilitate CO2 desorption for carbon capture materials (CaCO3) at low temperatures.
A multicomponent donor–π–acceptor covalent organic framework as a nanoporous cation-selective separator for durable aqueous zinc ion batteries
Authors: Chen Ling , Liu Tiancun , Lu Xiao-Meng , Sun Weiwei , Wu Yang , Zhang Yifan , Yang Chao , Wang Yong
Published: January 2025

A multicomponent covalent organic framework with donor–π–acceptor structure is designed and composited with glass fiber as the separator for zinc-ion batteries. The ordered zinc-ion channel regulates zinc-ion transport, ensuring battery durability.
Research on automatic modulation recognition of shortwave signals in few‐shot scenarios based on knowledge distillation
Authors: Yao Qi , Yang Jingjing , Huang Ming
Published: January 2025

Automatic modulation recognition plays an important role in wireless communication and radio regulation. Existing deep learning‐based automatic modulation recognition techniques perform well with large datasets and high computational power but require significant resources for labelled data and complex pre‐processing. This paper proposes a multi‐information fusion method for few‐shot modulation recognition, which involves converting I/Q signals into A/P signals and training with a combination of VGG and LSTM network models. An ensemble knowledge distillation (EKD) approach is employed to streamline the network model, meeting the demands for deploying neural network models on compact devices. Experimental results demonstrate that using only 1% of the shortwave modulation signal dataset as the training set, the proposed model achieves an average classification accuracy of 71.08% under all signal‐to‐noise ratios, surpassing the currently popular deep learning models. Moreover, two small‐scale networks, MobileNetV3 and convolutional neural network are trained, through EKD. Compared to the teacher network, the floating‐point operations of the distilled models are reduced by 99.8% and 99.7%, respectively, and the average prediction accuracy only decreases by 16.05% and 8.09%. The lightweight, few‐shot networks designed in this study for shortwave modulation signals aim to achieve fast and accurate modulation recognition on compact devices.
Joint beamforming and reflection design for IRS‐aided co‐existing radar and communication
Authors: Deng Qijun , Jiang Zhengming , Huang Min , Sun Weize , Li Qian
Published: January 2025

Optimum performance of co‐existing radar and communication (CRC) system is a challenging task when target and user exist within a crowded area where path‐loss is dominant. Inspired by the application of intelligent reflecting surface (IRS) in reconstructing the wireless transmission environment, this paper investigates deploying IRS to the CRC system to pursue performance improvement. Particularly, we consider an IRS‐assisted CRC system where the IRS not only provides an indirect communication path but inevitably introduces additional interfering paths. Our goal is to maximize the radar signal‐to‐interference‐plus noise ratio (SINR) by jointly optimizing the transmit beamform and the phase of IRS while satisfying the user SINR, the total transmit power at the radar and base station, the restriction of IRS phaseshift. An efficient alternative optimization algorithm combining the second‐order cone programming and semidefinite programming optimization methods is exploited to solve the complicated non‐convex unit‐norm problem. Simulation results reveal the advantages of deploying IRS in the CRC system and the effectiveness of our proposed algorithm.
An online loop closing current calculation method for complex distribution networks considering source and load uncertainties
Authors: Peng Weifeng , Sha Licheng , Zheng Kaiyuan , Dong Shufeng , Zhang Xin , Tian Jing
Published: January 2025

To address the challenges posed by frequent source and load fluctuations in existing loop closing current calculation methods, this paper proposes an online loop closing current calculation method that considers source and load uncertainties. First, a dual‐stack dynamic monitoring system is utilized to obtain real‐time voltage and current variations before and after disturbances. Second, Thevenin's theorem is employed to build an equivalent model of the distribution network, simplifying the complex network into a combination of an independent voltage source and a series impedance. Then, the steady‐state loop closing current is calculated based on the open‐circuit voltage and equivalent impedance at both sides of the loop closing point. Next, the optimal frequency method is applied to determine the equivalent impedance and attenuation time constant at a specific frequency, achieving accurate calculation of the transient loop closing current. Finally, simulations are conducted to model the fluctuations in distributed generation and load, analysing the steady‐state and transient loop closing currents. The simulation results demonstrate that the proposed method accurately captures the effects of source and load fluctuations on the loop closing current in dynamic environments, with minimal calculation error, indicating its high practicality.
A nuclear spiral in a dusty star-forming galaxy at z = 2.78
Authors: Stacey H. R. , Kaasinen M. , O’Riordan C. M. , McKean J. P. , Powell D. M. , Rizzo F.
Published: January 2025

The nuclear structure of dusty star-forming galaxies is largely unexplored but harbours critical information about their structural evolution. Here, we present long-baseline Atacama Large (sub-)Millimetre Array (ALMA) continuum observations of a gravitationally lensed dusty star-forming galaxy at z = 2.78. We use a pixellated lens modelling analysis to reconstruct the rest-frame 230 μm dust emission with a mean resolution of ≈55 pc and demonstrate that the inferred source properties are robust to changes in lens modelling methodology. The central 1 kpc is characterised by an exponential profile, a dual spiral arm morphology and an apparent super-Eddington compact central starburst. We find tentative evidence for a nuclear bar in the central 300 pc. These features may indicate that secular dynamical processes play a role in accumulating a high concentration of cold gas that fuels the rapid formation of a compact stellar spheroid and black hole accretion. We propose that the high spatial resolution provided by long-baseline ALMA observations and strong gravitational lensing will give key insights into the formation mechanisms of massive galaxies.
AgIO4 nanoparticles decorated on SrTiO3 microspheres as a novel Z-scheme composite photocatalyst for efficient solar-driven degradation of cefixime
Authors: Lim Khar-Lok , Sin Jin-Chung , Zeng Honghu
Published: January 2025

The presence of antibiotics in water bodies poses severe environmental and health risks, necessitating the development of efficient and sustainable remediation technologies. In this context, photocatalysis emerged as a promising approach, leveraging light energy to degrade organic pollutants. This study introduced a novel Z-scheme SrTiO3/AgIO4 composite synthesized via a solvothermal-sonochemical route, which aimed to enhance the photocatalytic degradation of cefixime under simulated sunlight. Characterization techniques such as field-emission scanning electron microscopy (FESEM), X-ray diffraction (XRD), fourier-transform infrared spectroscopy (FTIR), UV-vis diffuse reflectance spectroscopy (DRS), electrochemical impedance spectroscopy (EIS) and transient photocurrent response (TPR) were employed to elucidate the physicochemical and optoelectronic properties of the as-synthesized composite. The SrTiO3/AgIO4 composite degraded 73.8% cefixime in 120 min, which was remarkably higher compared to its individual components. The enhanced photoactivity was credited to the synergistic interplay of both semiconductors within the Z-scheme heterojunction, which promoted effective charge separation and reduced electron-hole pair recombination.
Characterization of treated empty fruit bunches by thermogravimetric analysis (TGA)
Authors: Abdul Rahman Aizuddin , Abdullah Nurhayati
Published: January 2025

This research investigates the thermal degradation characteristics of treated empty fruit bunches (EFB) using thermogravimetric analysis (TGA), contributing to circular economy promotion by encouraging the use of agricultural by-products in the energy sector. EFB feedstock was prepared by immersing 100g of residue in 1.8 liters of distilled water for 40 minutes at room temperature (~30°C). Results show that this treatment reduced ash content by approximately 2.74 wt%. TGA data reveals that untreated EFB exhibited greater weight loss compared to treated EFB, with the latter showing shifted decomposition processes at higher thermal degradation temperatures. The study explores ash’s catalytic influence, providing insights into weight loss patterns and decomposition temperature ranges. This enhanced understanding of biomass behavior provides valuable data for optimizing biomass-based energy systems, further advancing sustainable energy solutions and resource efficiency.
Synthesis and characterization of nylon-610 phase change materials with varied reduced graphene oxide filler ratios
Authors: Fadhl Al-Mahmodi Akram , Saii Patmashini , Munusamy Yamuna , Muniyadi Mathialagan , Siong Leong Sim
Published: January 2025

This study delves into the synthesis and comprehensive characterization of Nylon-610 (PA610) phase change materials (PCMs), augmented with varied ratios of reduced graphene oxide (rGO) fillers, to assess their compatibility and integration within the polymer matrix. Utilizing condensation polymerization, PA610 was synthesized and incorporated with rGO fillers across a spectrum from 0 to 2.0 wt%, aiming to explore the interaction between the polymer and the fillers. The characterization of the synthesized composites was meticulously conducted through Fourier Transform Infrared Spectroscopy (FTIR) and X-Ray Diffraction (XRD) analyses. The FTIR results provided insights into the chemical bonding and interactions between PA610 and rGO, indicating successful integration of the fillers into the polymer matrix. Concurrently, XRD analysis revealed changes in the crystalline structure of PA610 with the introduction of rGO, suggesting an alteration in the material's microstructure due to filler addition. This research aims to illuminate the fundamental aspects of filler compatibility within polymer based PCMs, offering a novel perspective on the design and development of advanced materials for energy storage applications.
Study on strength properties of lightweight foamed composite with 0.6% volume fraction treated kenaf fibre
Authors: Chong Hao Yee Richmond , Lim Siong Kang , Yew Ming Kun , Lim Jee Hock
Published: January 2025

The Lightweight Foamed Composite (LFC) exhibits inherent limitations in mechanical strength due to its porous structure, hindering its wider application. This study presents a novel approach to enhancing LFC's mechanical strength properties by incorporating Treated Kenaf Fibre (TKF), a domestically available high-yield crop in Malaysia, offering a green and effective solution for “Sustainable Composite Reinforcement.” To optimize fibre incorporation, raw kenaf fibres were pre-treated with a 1.5 M NaOH solution for 12 hours. Subsequently, a 0.6% TKF by Volume Fraction (Vf) was integrated into the LFC mix. The fresh and hardened density of Treated Kenaf Fibre Lightweight Foamed Composite (TKFLFC) was controlled within 1200 ± 5% kg/m3. Next, the mechanical properties evaluation of TKFLFC involved compressive, flexural, and splitting tensile strength tests. By the 28-day mark, the compressive strength of LFC-TKF 0.6 showed a moderate improvement of 4%, while the flexural and splitting tensile strengths significantly increased by 56% and 62%, respectively, compared to LFC-Control. A performance index evaluation emphasizes the contribution of TKF in enhancing LFC's mechanical strength at the same densities. These findings demonstrate the potential for utilizing TKF in LFC as a green, sustainable civil construction material, offering valuable insights and opportunities for innovation.
Enhanced biomass production and bioelectricity generation in microalgae culture medium using electrode pairings
Authors: Mohammed Amina Lami , Suparmaniam Uganeeswary , Lam Man Kee , Lim Jun Wei , Kiew Peck Loo , Tan Inn Shi , Chin Bridgid Lai Fui , Lau Sie Yon
Published: January 2025

Microalgae-based biofuel production offers promising avenues for sustainable energy generation. However, optimizing microalgae culture conditions for enhanced biomass production and bioelectricity generation remains challenging. This study addresses this problem by investigating the efficacy of different electrode pairings immersed in a microalgae culture medium. Two electrode pairs, Al-Fe and Cu-Zn were evaluated for their impact on microalgae growth and bioelectricity production. The optimum biomass concentration obtained was 1.204 g/L of Al-Fe electrodes with a lipid content of 15.1% and bioelectricity generation of 0.36V. The results demonstrated that Al-Fe electrodes induced high biomass concentration and lipid content in microalgae culture, facilitating biodiesel production. Conversely, Cu paired with Zn electrode promoted microalgae growth with elevated bioelectricity generation with 0.95V. This research sheds light on the potential of tailored electrode pairings to optimize microalgae culture conditions for dual-purpose biofuels and bioelectricity production, contributing to the advancement of sustainable energy technologies. It was recommended, among others, that further exploration of diverse electrode pairings within microalgae cultured medium could unveil additional effective strategies for optimizing biomass production and bioelectricity generation.
Transformation equation from wavefront aberrations to ray aberrations based on coordinate frames in object space
Authors: Lin Psang Dain
Published: January 2025

Object and image spaces are widely used in geometrical optics to describe the functions of optical systems. However, the mapping between these two spaces is non-linear, meaning that a function expressed in coordinate frames in the image space cannot be directly applied in the object space, and vice versa. For example, the relationship between the wavefront and ray aberrations given by Rayces J. (1964) Opt. Acta 11, 85–88. https://doi.org/10.1080/713817854 is valid for coordinate frames in the image space but fails for coordinate frames in the object space. To overcome this limitation, this study converts the wavefront-ray aberration relationship using the chain rule so that it can also be applied to coordinate frames in the object space. The numerical results obtained for the primary ray aberrations using the proposed converted relationship are shown to be in close agreement with the Zemax simulation results.
Shwachman-Diamond Syndrome and Diabetes: An Update from the Italian
Registry and Review of the Literature
Authors: Minelli Antonella , Pintani Emily , Valli Roberto , Tridello Gloria , Porta Giovanni , Fioredda Francesca , Cipolli Marco , Danesino Cesare
Published: January 2025

The issue of a possible association between Shwachman-Diamond Syndrome and
diabetes has been debated for many years. This review updates the Italian
Shwachman-Diamond registry, confirming our previous findings that suggest that
these patients might be at higher risk of developing diabetes, particularly type
1. These data are of relevance in the clinical follow-up of patients in everyday
life, emphasizing the need for early diagnosis and timely intervention.
ESG as risk factor
Authors: Dobrick Juris , Klein Christian , Zwergel Bernhard
Published: January 2025

There are numerous risk factors in asset pricing models that have been identified over the years. In this paper, we address the question of whether factors constructed using ESG (Environmental, Social, Governance) scores could potentially meet the necessary requirements for risk factors in multifactor models. While numerous studies indicate that the ESG performance of firms could be financially material, the integration of ESG factors has so far not been fully evaluated. We pay particular attention to the problem of divergent scores across different rating providers and investigate whether the regression results of 4- and 5-factor models converge. The evaluation is carried out with Fama–French and Carhart models, extended by an additional factor representing ESG, respectively. We find that there are ESG factors across all investigated rating providers that capture common-variation in stock returns over time, indicating that ESG should be considered in common asset pricing models.
Coexistence and extinction for a stochastic sheep brucellosis model motivated by Black–Karasinski process
Authors: Han Bingtao , Jiang Daqing
Published: January 2025

To capture the underlying realistic dynamics of brucellosis infection, we propose a stochastic SEIVB-type model, where the concentration of brucella in the environment is incorporated. This paper is the first mathematical attempt to consider the Black–Karasinski process as the random effect in the modeling of epidemic transmission. It turns out that Black–Karasinski process is a both biologically and mathematically reasonable assumption compared with existing stochastic modeling approaches. We derive two critical values R0S and R0E to classify the long-term properties of the model. It is shown that (i) if R0E<1, the brucellosis will die out exponentially; (ii) if R0S>1, the stochastic model has a stationary distribution ϖ(·), which means the brucellosis prevalence; (iii) R0E=R0S=R0 if there are no random fluctuations in brucellosis transmission, where R0 is the basic reproduction number of its deterministic system. Finally, some numerical examples are provided to support our findings. It should be highlighted that our theoretical methods and techniques used can be applied to other complex high-dimensional epidemic models perturbed by Black–Karasinski process.
Numerical investigation of an anti-symmetric nanophotonic structure for accelerating sub-relativistic electron beams
Authors: Xiriai M. , Aimidula A. , Bake Mamat Ali , Zhang Ping
Published: January 2025

This study investigates an anti-symmetrically positioned nanophotonic dual-pillar structure, in which the dielectric and vacuum components are evenly distributed along the direction of electron propagation, with each dielectric pillar facing a vacuum region. Our numerical simulation results show that the previously proposed symmetric dielectric grating structure, where dielectric pillars facing each other are alternated with vacuum gaps, is accompanied by a deceleration region, preventing the achievement of high gradients during the acceleration process. By contrast, the anti-symmetric grating structure eliminates the deceleration field and generates a uniformly distributed acceleration field. This requires that the two oppositely directed laser beams crossing the structure in the transverse region must have a phase shift of π in the anti-symmetric case. This structure has significant potential for accelerating sub-relativistic electron beams. In this numerical simulation, the initial energy of the sub-relativistic electron beams is selected as 79 keV. The acceleration gradient provided by the symmetric design for sub-relativistic electrons is approximately 70 MeV/m; however, the anti-symmetric structure can provide a maximum acceleration gradient of up to ∼430 MeV/m.
Physical and electrical properties of silica
Authors: Ferry D. K. , Rode D. L.
Published: January 2025

Nominally pure silica or amorphous SiO2 is an important material in modern electronics, as well as other fields of science. Normally, it has been utilized for its insulation properties, for example, in metal-oxide-semiconductor devices. However, it also can be considered as a wide bandgap semiconductor possessing very large electrical resistivity. The conductivity of various silica films has been studied since the mid-nineteenth century, usually assuming the presence of ionic conductivity. However, in the sense of a wide bandgap semiconductor, the temperature dependence of the resistivity, which ranges over more than four orders of magnitude, can be accurately explained by normal semiconductor behavior under the presumed presence of a deep electron trap/donor residing ∼2.3 eV below the conduction band edge. That is, the conductance is determined by electron motion and not by ions. Experiments have studied the transport of injected electrons (and holes) which are consistent with this viewpoint.
Space-charge-limited current for nonplanar relativistic diodes with nonzero monoenergetic initial velocity using point transformations
Authors: Halpern Jacob M. , Harsha N. R. Sree , Darr Adam M. , Garner Allen L.
Published: January 2025

Bijective point transformations were recently used to derive the classical space-charge-limited current (SCLC) in one-dimensional (1D) nonplanar devices for electrons emitted into vacuum with nonzero monoenergetic initial velocity. Using these transformations, we first derive a canonical form of SCLC for a relativistic diode with zero initial velocity that holds for any orthogonal 1D geometry and recovers the previously derived planar result. We extend this result to derive a canonical form of SCLC that accounts for nonzero monoenergetic initial velocity and relativistic effects, while recovering SCLC for nonrelativistic diodes with zero and nonzero initial velocity and the relativistic diode with zero initial velocity in appropriate limits. We then use appropriate bijective point transformations to convert from the canonical solution to concentric cylindrical and spherical coordinates. This equation has no closed form solution and must be numerically integrated. The relativistic effects of initial velocity do not become significant until the Lorentz factor γ0≳1.1; for lower γ0, nonrelativistic SCLC gives a reasonable approximation. In the ultra-relativistic limit, Jr,SCLC/JSCLC∝V1/2, where Jr,SCLC and JSCLC are the SCLC for the relativistic diode with general initial velocity and nonrelativistic diode with zero initial velocity, respectively. These asymptotic equations match the exact solutions for sufficiently large γ0 and V. This analysis provides an exact, numerical solution for SCLC for nonzero monoenergetic initial velocity that incorporates relativistic effects for any 1D orthogonal geometry.
Ab initio calculations of electric field gradients in H-bond rich molecular crystals with nearly experimental accuracy
Authors: Gregorovič Alan
Published: January 2025

Ab initio calculations of electric field gradients (EFGs) in molecular crystals have advanced significantly due to the gauge including projector augmented wave (GIPAW) formalism, which accounts for the infinite periodicity in crystals. However, theoretical accuracies still lag behind experimental ones, making it challenging to distinguish experimentally distinguishable similar structures, a deficiency largely attributed to the limitation of GIPAW codes to generalized gradient approximation (GGA) density functional theory (DFT) functionals. In this study, we investigate whether hybrid DFT functionals can enhance the EFG calculation accuracy and the associated geometry optimization. Using the many-body expansion method, we focus on nitrogen EFGs in amino acids with complex H-bonding, which are often poorly described with GGA functionals. Our results show that both functionals provide highly accurate calculations that surpass current studies and approach experimental precision. The accuracies are also almost three times higher than available GIPAW/GGA calculations in the literature. However, we show that this difference is not due to the GGA functional but rather due to the improper selection of the nitrogen quadrupole moment.
Molecular conductance calculations of single-molecule junctions using projection-based density functional embedding
Authors: Jelenfi Dávid P. , Tajti Attila , Szalay Péter G.
Published: January 2025

Single-Molecule Junctions (SMJs) are key platforms for the exploration of electron transport at the molecular scale. In this study, we present a method that employs different exchange-correlation density functionals for the molecule and the lead domains in an SMJ, enabling the selection of the optimal one for each part. This is accomplished using a formally exact projection-based density-functional theory (DFT-in-DFT) embedding technique combined with the non-equilibrium Green’s function method to predict zero-bias conductance. The effectiveness of this approach is illustrated through transport calculations on SMJs with benzene-1,4-diamine and its tetramethylated and tetrafluorinated variants, using the CAM-B3LYP range-separated hybrid functional for the embedded molecule and the Perdew–Burke–Ernzerhof (PBE) functional for the electrodes. The findings indicate a substantial improvement in the accuracy of the predicted zero-bias conductance compared to traditional modeling using the PBE functional across the entire system. The causes for the noted improvement are demonstrated through the examination of alterations in the energy levels of the embedded molecule, along with variations in the electrode–molecule interactions.
High-temperature performance of metal/n-Ga2O3/p-diamond heterojunction diode fabricated by ALD method
Authors: Zhao Dan , Liu Zhangcheng , Wang Wenqian , Chen Zhiwei , Lu Qin , Wang Xiao , Li Yang , Ao Jinping
Published: January 2025

A metal/n-Ga2O3/p-diamond heterojunction diode with superior high-temperature performance was demonstrated in this work. The p-type diamond was lightly boron doped, and the Ga2O3 film was grown via atomic layer deposition without intentional doping. The forward current density increased with temperature, while the reverse current decreased at elevated temperatures. This behavior was attributed to the distinct carrier ionization dynamics across varying temperature ranges. Under high reverse voltage stress, the reverse current remained relatively stable, with no breakdown occurring up to 498 K. An avalanche breakdown voltage of 186 V at 498 K indicates the diode's robust high-voltage endurance capability. These findings underscore the potential of the metal/n-Ga2O3/p-diamond heterojunction diode for high-temperature and high-voltage applications.
On the existence of globally defined weak solutions to three-dimensional compressible magneto-micropolar fluids with discontinuous initial data and vacuum
Authors: Zhang Mingyu
Published: January 2025

In this paper, the global existence of weak solutions is justified for the three-dimensional (3D) compressible magneto-micropolar fluids with discontinuous initial data which are of small energy but possibly large oscillations with constant state as far field which could be vacuum. Our result is a generalization of Huang et al. Commun. Pure Appl. Math. 65, 549–585, (2012) from viscous isentropic flows to the viscous compressible magneto-micropolar fluids.
Size effect on Raman measured stress and strain induced phonon shifts in ultra-thin silicon film
Authors: Pashartis C. , van Setten M. J. , Pourtois G.
Published: January 2025

The fabrication of complex nano-scale structures, which is a crucial step in the scaling of (nano)electronic devices, often leads to residual stress in the different layers present. This stress gradient can change many of the material properties, leading to changes in device performance, especially in the active part of the transistor, the channel. Measuring, understanding, and, ultimately, controlling the stress fields is hence crucial for many design steps. The level of stress can in principle be measured by micro-Raman spectroscopy. This, however, requires a priori knowledge of the mechanical properties of the material. However, mechanical properties start to deviate from the bulk values when film dimensions become thinner than 5 nm. If this effect is ignored, errors of up to 400% can be introduced in the extracted stress profile. In this work, we illustrate this effect for a range of Si (001) slabs with different silicon film thicknesses, ranging from 5 to 0.7 nm and provide best practices for the proper interpretation of micro-Raman stress measurements.
Flexible framework of computing binding free energy using the energy representation theory of solution
Authors: Okita Kazuya , Maruyama Yusei , Kasahara Kento , Matubayasi Nobuyuki
Published: January 2025

Host–guest binding plays a crucial role in the functionality of various systems, and its efficiency is often quantified using the binding free energy, which represents the free-energy difference between the bound and dissociated states. Here, we propose a methodology to compute the binding free energy based on the energy representation (ER) theory of solution, which enables us to evaluate the free-energy difference between the systems of interest with the molecular dynamics (MD) simulations. Unlike the other free-energy methods, such as the Bennett acceptance ratio (BAR), the ER theory does not require the MD simulations for hypothetical intermediate states connecting the systems of interest, leading to reduced computational costs. By constructing the thermodynamic cycle of the binding process that is suitable for the ER theory, a robust calculation of the binding free energy is realized. We apply the present method to the self-association of N-methylacetamide in different solvents and the binding of aspirin to β-cyclodextrin (CD) in water. In the former case, the present method estimates that the binding free energy decreases as the solvent polarity decreases. This trend is consistent with the experimental finding. For the latter system, the binding free energies for the two representative CD–aspirin bound complexes, primary (P) and secondary (S) complexes, are estimated to be −5.2 ± 0.1 and −5.03 ± 0.09 kcal mol−1, respectively. These values are satisfactorily close to those from the BAR method [−4.2 ± 0.2 and −4.1 ± 0.2 kcal mol−1 for P and S, respectively]. Furthermore, the interaction-energy component analysis reveals that the van der Waals interaction between aspirin and CD dominantly contributes to the stabilization of the bound complexes, which is in harmony with the well-known binding mechanism in the CD systems.
Plasma decomposition of ferrocene
Authors: Niiranen Pentti , Andersson Felicia , Lundin Daniel , Ojamäe Lars , Pedersen Henrik
Published: January 2025

Ferrocene [Fe(C5H5)2 or FeCp2] is a well-known precursor molecule for iron in vapor deposition of iron containing films by, e.g., chemical vapor deposition (CVD) processes. CVD processes often use the energy in plasma discharges to decompose precursor molecules, which allows lowering the substrate temperature for deposition on sensitive materials. Herein, we studied the plasma decomposition of ferrocene in a plasma CVD reactor using in situ optical emission spectroscopy and quadrupole mass spectrometry, coupled with in silico quantum chemical modeling. We suggest a plasma chemical decomposition model under medium vacuum conditions where FeCp2 is likely to undergo neutral decomposition, detaching both Cp ligands from the iron center, followed by fragmentation via C2H2− and C3H3 to C2, CH, H2, and H.
Polarization resolved second harmonic scattering of neat water in the right angle and forward scattering geometries
Authors: Rondepierre Fabien , Salmon Estelle , Jonin Christian , Duboisset Julien , Brevet Pierre-Francois
Published: January 2025

Liquid water still remains an ubiquitous liquid whose molecular organization requires careful investigation. In this work, we present a study of the second harmonic scattering (SHS) intensity for two different scattering angles, namely, the forward and the right angle geometries. This method performed at optical wavelengths is indeed selective toward long correlation lengths. A polarization analysis demonstrates that it is then possible to clearly evidence a coherent component to the total SHS intensity using a fast Fourier transform analysis of the SHS intensity as a function of the fundamental angle of polarization despite its weak relative contribution. A model is then derived based on the rotational invariants to fully unravel the different contributions to the SHS intensity for the two right angle and forward angles of scattering as well as the dependence with the fundamental beam polarization angle. This model fully supports the experimental results, further confirming an azimuthal geometry of the water–water orientational correlation function in neat water.
Adhesive nonlinearity analysis of longitudinal guided wave using circumference pasted piezoelectric array based nonlinear shear stress lag model
Authors: Fang Zhou , Lin Zuxiong , Huang Yanwei
Published: January 2025

The adhesive layer between an ultrasonic transducer and a circular tube can generate a nonlinear signal during guided wave excitation and reception, which is called adhesive nonlinearity (AN). It may override the damage-related signals and result in false detection if not adequately evaluated and mitigated. This study investigated the AN of the guided wave excitation model composed of a piezoelectric array in a circular tube structure. The classical shear stress lag model was extended to the circumference pasted piezoelectric array-based nonlinear shear stress lag model to investigate the coupling properties of the AN and to evaluate the AN by comparing it with other nonlinear factors within a circular tube structure. On this basis, the nonlinear shear stress was combined with the normal mode expansion to establish a frequency tuning model for the AN, which allowed the effect of the AN to be minimized by adjusting the half-wavelength of the guided wave to match the length of the actuator. Finite-element analyses and experiments validated the tuning characteristics of the AN mentioned above. This work was used to mitigate the effect of the AN on the nonlinear guided wave during thermal damage evaluation.
Analysis of the transient multiphase structure and motion characteristics of projectiles launched successively
Authors: Gao Shan , Shi Yao , Zhang Guiyong , Pan Guang , Guo Yunhe
Published: January 2025

A cavitation flow can greatly impact a vehicle's attitude and stability when exiting water. This paper adopts an improved delayed detached eddy turbulence model and a Schnerr–Sauer cavitation model as well as the volume-of-fluid method and an overlapping grid technique to investigate this effect. In addition, the experimental system of the underwater launch is designed and built independently, which the numerical results are in good agreement with the experimental results. The transient cavitation flow structure and motion characteristics of the projectiles successively launched underwater are studied. When the axial spacing ranges from 0 to 1.0 times the diameter of the projectile, both projectiles are severely affected to various extents in cavitation pattern, vortex structure, and motion characteristics. It is worth noting that the internal cavity of the secondary projectile is disturbed by the wake of the primary projectile, resulting in large-scale fractures and detachment of the internal cavity, but its motion stability is good.