bluuebunny/crossref_metadata_2025_split huggingface dataset:
Spin Gapless Quantum Materials and Devices
Authors: Nadeem Muhammad , Wang Xiaolin 
Published: June 2024

AbstractQuantum materials, with nontrivial quantum phenomena and mechanisms, promise efficient quantum technologies with enhanced functionalities. Quantum technology is held back because a gap between fundamental science and its implementation is not fully understood yet. In order to capitalize the quantum advantage, a new perspective is required to figure out and close this gap. In this review, spin gapless quantum materials, featured by fully spin‐polarized bands and the electron/hole transport, are discussed from the perspective of fundamental understanding and device applications. Spin gapless quantum materials can be simulated by minimal two‐band models and could help to understand band structure engineering in various topological quantum materials discovered so far. It is explicitly highlighted that various types of spin gapless band dispersion are fundamental ingredients to understand quantum anomalous Hall effect. Based on conventional transport in the bulk and topological transport on the boundaries, various spintronic device aspects of spin gapless quantum materials as well as their advantages in different models for topological field effect transistors are reviewed.
Tailoring Stress–Strain Curves of Flexible Snapping Mechanical Metamaterial for On‐Demand Mechanical Responses via Data‐Driven Inverse Design
Authors: Chai Zhiping , Zong Zisheng , Yong Haochen , Ke Xingxing , Zhu Jiaqi , Ding Han , Guo Chuan Fei , Wu Zhigang 
Published: June 2024

AbstractBy incorporating soft materials into the architecture, flexible mechanical metamaterials enable promising applications, e.g., energy modulation, and shape morphing, with a well‐controllable mechanical response, but suffer from spatial and temporal programmability towards higher‐level mechanical intelligence. One feasible solution is to introduce snapping structures and then tune their responses by accurately tailoring the stress–strain curves. However, owing to the strongly coupled nonlinearity of structural deformation and material constitutive model, it is difficult to deduce their stress–strain curves using conventional ways. Here, a machine learning pipeline is trained with the finite element analysis data that considers those strongly coupled nonlinearities to accurately tailor the stress–strain curves of snapping metamaterialfor on‐demand mechanical response with an accuracy of 97.41%, conforming well to experiment. Utilizing the established approach, the energy absorption efficiency of the snapping‐metamaterial‐based device can be tuned within the accessible range to realize different rebound heights of a falling ball, and soft actuators can be spatially and temporally programmed to achieve synchronous and sequential actuation with a single energy input. Purely relying on structure designs, the accurately tailored metamaterials increase the devices’ tunability/programmability. Such an approach can potentially extend to similar nonlinear scenarios towards predictable or intelligent mechanical responses.
Structure‐Guided Engineering of Thermodynamically Enhanced SaCas9 for Improved Gene Suppression
Authors: Kang Eun Sung , Kim Nam Hyeong , Lim Hyun‐Kyoung , Jeon Hyeyeon , Han Kayoung , No Young Hyun , Kim Kyungtae , Khaleel Zinah Hilal , Shin Dongsun , Eom Kilho , Nam Jiyoung , Lee Bok‐Soo , Kim Han‐Joo , Suh Minah , Lee Jaecheol , Thach Trung Thanh , Hyun Jaekyung , Kim Yong Ho 
Published: June 2024

AbstractProteins with multiple domains play pivotal roles in various biological processes, necessitating a thorough understanding of their structural stability and functional interplay. Here, a structure‐guided protein engineering approach is proposed to develop thermostable Cas9 (CRISPR‐associated protein 9) variant for CRISPR (Clustered Regularly Interspaced Short Palindromic Repeats) interference applications. By employing thermodynamic analysis, combining distance mapping and molecular dynamics simulations, deletable domains are identified to enhance stability while preserving the DNA recognition function of Cas9. The resulting engineered Cas9, termed small and dead form Cas9, exhibits improved thermostability and maintains target DNA recognition function. Cryo‐electron microscopy analysis reveals structural integrity with reduced atomic density in the deleted domain. Fusion with functional elements enables intracellular delivery and nuclear localization, demonstrating efficient gene suppression in diverse cell types. Direct delivery in the mouse brain shows enhanced knockdown efficiency, highlighting the potential of structure‐guided engineering to develop functional CRISPR systems tailored for specific applications. This study underscores the significance of integrating computational and experimental approaches for protein engineering, offering insights into designing tailored molecular tools for precise biological interventions.
Stimuli‐Responsive Nanoplatforms: ZIF‐8‐Decorated Ferrocenyl Surfactant‐Based Vesicles for Synergistic Therapeutic Applications
Authors: Uysal Emin , Yavas Sabiha Gulce , Kalaycioglu Gokce Dicle , Polat Mustafa , Kalipcilar Halil , Aydogan Nihal 
Published: June 2024

AbstractOne of the most important issues in the design and preparation of drug delivery systems in the recent years is versatility which includes providing synergistic therapeutic effects and sustainability. This study uses a redox‐active ferrocenyl surfactant (FcN+(CH2CH3)3(CH2)10CH3, Fc(C11) where Fc is ferrocene) and pH responsive Zeolitic Imidazolate Framework‐8 (ZIF‐8) structures to form multifunctional assemblies (Fc(C11)‐AOT/Rhb@ZIF‐8/PDA) that can be used in several application including the drug delivery. The vesicles prepared using AOT‐FC(C11) constitute the core of the structure. Since the location of the ferrocene group in the molecule structure, which is next to head group, the surface of the vesicles is decorated with the ferrocene group which can act as a Fenton reaction catalyst. The polydopamine (PDA) covered ZIF‐8 are used to decorate the surface of the vesicles, creating a truly remarkable structure. The porous structure of ZIF‐8 as well as the core of the vesicles can accommodate drug molecules. With the added NIR‐responsive character upon PDA coating, this assembled structure can be used for phototermal therapy applications. The properties of this designed multifunctional and multi‐responsive system are studied at different pH and under NIR‐laser irradiation and show that it has potential to display a triple chemodynamic/ photothermal/ chemotherapeutic effect.
The Role of Carbon Quantum Dots in Environmental Protection
Authors: Sousa Helena B. A. , Prior João A. V. 
Published: June 2024

AbstractNow more than ever, research into environmental management has gained relevance. Carbon quantum dots (CQDs) have recently been considered a valuable asset to this field, as their tunable fluorescence, adaptable surface chemistry and behavior as both electron acceptors or donors are chemical properties of paramount importance. This newfound interest emerged in the scientific community, and propelled CQDs to be utilized in diverse strategies for environmental remediation and pollution containment. Thus, this review will thoroughly examine how the several stages of CQDs life cycle can be exploited in the protection of the environment and hence, have a role in the Sustainable Development Goals of the United Nations. Starting with their production, several techniques for green synthesis of CQDs resorting to biomass and waste products will be discussed. Then, the applications of CQDs in pollution sensing, degrading, and adsorbing will be the focus. The role of CQDs in clean energy generation will also be described, namely their inclusion in solar cells, solar‐thermal convertors, and hydrogen evolution processes. Lastly, current challenges and limitations to the widespread use of CQDs will be addressed, followed by considerations on the contribution that CQDs may provide upon their pervasive implementation.
Sustainable Multifunctionality: Bio‐Inspired Printing of Nanocellulose Aerogel Acoustical Materials
Authors: Yang Guang , Lomte Amulya , Sharma Bhisham , Lei Shuting , Lin Dong 
Published: June 2024

AbstractThe 3D freeze printing (3DFP) of nanocellulose aerogels are demonstrated with large‐scale aligned pore orientations as a sustainable alternative to current acoustical materials. In contrast with the unidirectional pore network orientations obtained from current 3DFP techniques, a bidirectional orientation is achieved by using an inhomogeneous printing substrate to alter the thermal gradient within the print volume. The microstructural morphology shows that bidirectional printing results in a 2D pore orientation, with comparatively thinner pore walls and larger pore widths. Acoustic measurements reveal that altering the pore network characteristics significantly affects the acoustical behavior of the printed CNC aerogels; the wider pores allow the bidirectional CNC aerogels to provide higher sound absorption performance at lower frequencies than the unidirectional samples. Notably, both 3D Freeze printed CNC aerogels provide substantially higher sound transmission loss performance as compared to current acoustical materials. The unidirectional pore structure results in CNC aerogels with higher stiffness and improved energy absorption performance, with both 3D freeze printed CNC aerogels outperforming other CNC aerogel materials in their stiffness‐to‐density ratios. The ability to simultaneously control their pore orientation and macrostructural geometry paves the way for printing complex shaped CNC aerogel structures for multifunctional noise control applications.
Flexible and Transparent Encapsulation Films with Self‐Assembled Montmorillonite Induced by Marangoni Forces
Authors: Nam Yun Seok , Han Jongmin , Kim Na‐Hyang , Lee Sang Yun , Jung Eui dae , Lee Ah‐Young , Noh Young Wook , Yu Jae Chul , Woo Jeong‐Hyun , Lee Suk‐Bin , Kim Ju‐Young , Song Myoung Hoon 
Published: June 2024

AbstractOrganic semiconductors are used in organic opto‐electronic devices because of their various advantages. However, they are vulnerable to moisture and oxygen. Thus, flexible and transparent encapsulations with barrier properties against moisture and oxygen need to be developed to fabricate bendable and foldable organic semiconductor devices. In this study, a simple and highly productive self‐assembly process is developed from montmorillonites by using maximized Marangoni forces and a co‐solvent in an aqueous water and a non‐aqueous N‐methyl‐2‐pyrrolidone medium for the fabrication of a flexible and transparent encapsulation film. Water vapor transmission rate (WVTR) and optical transmittance of montmorillonite‐based flexible and transparent encapsulation films are modulated using different precursor solution concentrations and numbers of stacked montmorillonite layers. Long‐term stability of transparent polymer solar cells with self‐assembled flexible and transparent encapsulation films (WVTR of 6.66 × 10−3 g m−2 day−1 and optical transmittance of 90.5% at 550 nm) is enhanced, and performance of flexible polymer light‐emitting diodes with flexible encapsulation films is maintained after 1000 bending cycles, even at a bending radius of 2 mm. Mechanical properties of prepared encapsulation films are analyzed by conducting tensile tests and finite element analysis simulations, demonstrating that an integrated analysis includes both devices and encapsulation films.
Dual‐Material Aerosol Jet Printing of Magneto‐Responsive Polymers with In‐Process Tailorable Composition for Small‐Scale Soft Robotics
Authors: Taccola Silvia , Bakhshi Hadi , Sanchez Sifuentes Midori , Lloyd Peter , Tinsley Luke J. , Macdonald James , Bacchetti Alistair , Cespedes Oscar , Chandler James H. , Valdastri Pietro , Meyer Wolfdietrich , Harris Russell A. 
Published: June 2024

AbstractThe opportunity to create magneto‐responsive soft materials (MSMs) with in‐process tailorable and locally controllable magnetic properties is highly desirable across many technological and biomedical applications. In this paper, this capability is demonstrated for the first time using computer‐controlled dual‐material aerosol jet printing (DMAJP) technology. This approach allows controlled variation of composition between the aerosols of a magnetic nanoparticles (MNPs) ink and a photocurable polymer during the printing process. The mixing ratio of the two aerosols determines the MNPs loading in the nanocomposite, which can be used to locally control the magnetic properties of the printed structures. The printing process is structured in a layer‐by‐layer fashion in combination with a sacrificial layer approach for building fully freestanding MSM structures that combine magnetoactive and non‐magnetoactive elements in a single process multi‐material printing method with no further assembly requirements. Using this method, the direct manufacturing of small‐scale multi‐material soft objects with complex shapes and programmable functions whose movements can be controlled by the application of an external magnetic field is demonstrated.
Synthesis of 2‐Aminopyridine Derivatives via a Tandem CuAAC/Ring‐Cleavage/[4+2]‐Cycloaddition/Rearrangement Reaction Sequence
Authors: Yang Weiguang , Li Guanrong , Luo Danyang , Huang Zixin , Banwell Martin G. , Luo Xiai 
Published: June 2024

Abstract2H‐Azirines are an important class of small‐ring heterocycle that have been employed as versatile synthetic building blocks. Herein, a one‐pot CuAAC/ring‐cleavage/[4+2]‐cycloaddition/rearrangement reaction sequence involving terminal ynones, sulfonyl azides and 2H‐azirines is reported that leads to 2‐aminopyridine derivatives. In the first step, highly reactive N‐sulfonyl α‐acylketenimines are generated, via a CuAAC/ring‐cleavage process, from sulfonyl azides and terminal ynones and these undergo inverse electron‐demand Diels–Alder cycloaddition reactions with 2H‐azirines to form (isolable) 1,3‐oxazines that themselves undergo base‐promoted ring‐cleavage and rearrangement reactions to afford the title compounds.
Nanoflowers Templated CuO/Cu Hybrid Metasurface for Sensitive THz‐TDS Detection of Acetylcholine
Authors: Lee Soo Hyun , Kim Taeyeon , Seo Minah 
Published: June 2024

AbstractAchieving sensitive detection using terahertz (THz) time‐domain spectroscopy (TDS) remains challenging due to the low probabilities of molecules being positioned within microscale active regions of typical THz metamaterials. The hybrid metamaterials are prepared with expanded active surface areas by templating CuO nanoflowers into Cu nanoslots through the one‐step hydrothermal method. The optimum condition of CuO/Cu nanoslots is achieved with variations in optical transmittance and without alteration of resonance frequency (fres). The enhancement of detection efficiency is obtained with acetylcholine (ACh), which has a hydrolysis‐transformable characteristic. The cleavage of ACh into two molecules, namely choline and acetic acid, poses a challenge for direct THz‐TDS detection. This is because the altered molecular energy states do not match with the resonance frequencies of pristine Cu nanoslots. Since the CuO nanoflowers with high chemical reactivity became corroded by acetic acid, sufficient signal variations are observed. As a portion of CuO nanoflowers is decreased, the transmittance gradually reached the original state (i.e., recovery). For the ACh, the comparison of sensing performance (i.e., sensitivity, limit‐of‐detection, and correlation coefficient) between the CuO/Cu and Cu nanoslots is intensively performed.
Unveiling the Potential of Cs3Sb2ClxI9‐x‐Based Solar Cells for Efficient Indoor Light Harvesting: Numerical Simulation
Authors: Manjhi Sarita , Siddharth Gaurav , Pandey Sushil K. , Sengar Brajendra S. , Garg Vivek 
Published: June 2024

AbstractLead‐free Perovskite‐inspired materials (PIM) have become the most promising candidate for indoor photovoltaics (IPV) because of their low toxicity and high performance. In this study, the potential of one of the lead‐free PIMs, Cesium antimony chloride iodide (Cs3Sb2ClxI9‐x), is explored for IPV devices. Recent experimental research work on a Cs3Sb2ClxI9‐x− based solar cell with a power conversion efficiency (PCE) of 3.7% is considered for the baseline model development. The device performance is further optimized by investigating 1) absorber thickness and defect density, 2) band alignment of Electron Transport Layer (ETL)/Absorber, ETL Doping concentration and absorber/ETL interface defect density, 3) band alignment of Hole Transport Layer (HTL)/Absorber, HTL Doping concentration, and absorber/HTL interface defect density, 4) work function of metal contacts, 5) series and shunt resistances. After device optimization, the simulated device under 1000 lux WLED is able to achieve Jsc, Voc, FF, and PCE of 1.8 mA cm−2, 1.46 V, 89.3%, and 45.05%, respectively. Further, an evaluation of the performance of the optimized device under various indoor light sources, including White Light Emitting Diode (WLED), halogen, and Compact Fluorescent Lamp (CFL), is conducted in order to assess its performance under widely utilized lighting conditions.
Distribution Enhancement for Imbalanced Data with Generative Adversarial Network
Authors: Chen Yueqi , Pedrycz Witold , Pan Tingting , Wang Jian , Yang Jie 
Published: June 2024

AbstractTackling imbalanced problems encountered in real‐world applications poses a challenge at present. Oversampling is a widely useful method for imbalanced tabular data. However, most traditional oversampling methods generate samples by interpolation of minority (positive) class, failing to entirely capture the probability density distribution of the original data. In this paper, a novel oversampling method is presented based on generative adversarial network (GAN) with the originality of introducing three strategies to enhance the distribution of the positive class, called GAN‐E. The first strategy is to inject prior knowledge of positive class into the latent space of GAN, improving sample emulation. The second strategy is to inject random noise containing this prior knowledge into both original and generated positive samples to stretch the learning space of the discriminator of GAN. The third one is to use multiple GANs to learn comprehensive probability distributions of positive class based on multi‐scale data to eliminate the influence of GAN on generating aggregate samples. The experimental results and statistical tests obtained on 18 commonly used imbalanced datasets show that the proposed method comes with a better performance in terms of G‐mean, F‐measure, AUC and accuracy than 14 other rebalanced methods.
Efficient Reaction‐Based Approaches for Gas‐Phase Enthalpy of Formation Prediction and their Application to Large (C32) Polycyclic Aromatic Hydrocarbons
Authors: Nosach Egor A. , Rozov Timofey P. , Otlyotov Arseniy A. , Minenkov Yury 
Published: June 2024

AbstractIn this work, an efficient and generally applicable scheme for the automatic generation of the minimal set of independent model reactions to be used for the calculation of enthalpies of formation is presented. A post‐processing procedure targeting the selection of the most suitable model reactions by assigning them larger weights is suggested. The developed computational protocol exploiting high‐level ab initio calculations and accurate reference enthalpies of formation retrieved from the Active Thermochemical Tables reproduces with chemical accuracy well‐established enthalpies of formation of 15 relatively small (C10–C24) polycyclic aromatic hydrocarbons (PAHs). A promising alternative single‐reaction strategy encompassing all reference species is outlined. Both methods are then applied to predict for the set of 43 larger (C32) PAHs, and revealed significant deviation (Mean Unsigned Error, MUE = 23.2 kJ mol−1) compared to the earlier theoretical results obtained from B3LYP calculations with subsequent group‐based empirical corrections. In the absence of the experimental data, these evaluations of are expected to be more realistic as the approach employed in this work demonstrated better performance on the benchmarking set of 15 smaller PAHs with the MUE of 1.3–1.5 versus 6.2 kJ mol−1.
A Mathematical Model of the Dynamics of the Transmission of Monkeypox Disease Using Fractional Differential Equations
Authors: Manivel M. , Venkatesh A. , Arunkumar K. , Prakash Raj M. , Shyamsunder  
Published: June 2024

AbstractThis study presents a comprehensive analysis of the dynamics of Mpox viral transmission using a compartmental mathematical model. The model incorporates the impact of immunization, isolation, and hospitalization on disease management, as well as the interaction between humans and rodents. Through numerical simulations, the study highlights the effectiveness of isolation in mitigating disease transmission and emphasizes the significance of mathematical modeling and simulation techniques in understanding disease dynamics. The utilization of Caputo's fractional differential equation in the human dynamical model is shown to be effective in regulating disease in all compartments. Sensitivity analysis is conducted to identify the most influential parameters in virus transmission. The findings contribute valuable insights for public health strategies and provide a foundation for further research in disease control and management.
Single‐Atom Catalysts Based on the Mo2CO2 MXene for CO Oxidation
Authors: Gouveia José D. , Gomes José R. B. 
Published: June 2024

AbstractThrough density functional theory calculations, the mechanism of CO oxidation to CO2 on single‐atom catalysts consisting of an atom of Ti, Fe, or Zn deposited on the surface of the Mo2CO2 MXene is investigated. In the case of Fe@Mo2CO2, a mechanism resembling that of Termolecular Langmuir–Hinshelwood (TLH) is thermodynamically and kinetically favored, displaying very exothermic CO2 formation, low activation energies, and easy CO2 desorption. On Ti@Mo2CO2, the dissociation of CO2 is almost barrierless and much more likely to occur than CO2 desorption, barring the usage of this surface as a catalyst for CO oxidation. Finally, on Zn@Mo2CO2, a hybrid Langmuir–Hinshelwood/Eley–Rideal (LH/ER) mechanism is thermodynamically and kinetically feasible. Here, after the first CO2 forms, with an energy barrier of only 0.62 eV, the second CO2 is formed spontaneously, and the Zn–CO2 interactions are weak enough to allow desorption. The calculated thermodynamic quantities and reaction rates at T = 300 K indicate that Fe@Mo2CO2 should be quite active toward CO oxidation, followed by Zn@Mo2CO2, while the Ti‐based model is inactive. The results add to the evidence that establishes single transition metal atoms adsorbed on MXene surfaces as cheap and easily obtainable catalysts that offer the best of both bare and functionalized MXenes.