bluuebunny/crossref_metadata_2025_split huggingface dataset:
The performance of hybrid and F12∗/F12c explicitly correlated coupled cluster methods for use in anharmonic vibrational frequency computations
Authors: Watrous Alexandria G. , Westbrook Brent R. , Fortenberry Ryan C. 
Published: September 2023

AbstractA hybrid quartic force field approach produces the same accuracies as non‐hybrid methods but for less than one quarter of the computational time. This method utilizes explicitly correlated coupled cluster theory at the singles and doubles level inclusive of perturbative triples (CCSD(T)‐F12b) in conjunction with a triple‐ basis set, core electron correlation, and scalar relativity for the harmonic terms and CCSD(T)‐F12b with a valence double‐ basis set for the cubic and quartic terms. There is no sacrifice in the prediction of fundamental anharmonic vibrational frequencies or vibrationally‐averaged rotational constants as compared to experiment, but the time saved is notable. Other hybrid methods are examined involving different sizes of basis sets and composite terms included or excluded. Not one is more accurate; only one is faster. F12 (also called F12c) is tested as well, but it has an increase in computational time for no increase in accuracy. As such, this work reports a hybrid and composite approach (F12‐TcCR+DZ) in the computation of rovibrational spectral data which can be applied to the observation of novel molecules in the gas phase in the laboratory and potentially even in astrophysical environments.
Calculation of the moscovium ground‐state energy by quantum algorithms
Authors: Zaytsev V. A. , Groshev M. E. , Maltsev I. A. , Durova A. V. , Shabaev V. M. 
Published: September 2023

AbstractWe investigate the possibility to calculate the ground‐state energy of the atomic systems on a quantum computer. For this purpose we evaluate the lowest binding energy of the moscovium atom with the use of the iterative phase estimation and variational quantum eigensolver (VQE). The calculations by the VQE are performed with a disentangled unitary coupled cluster ansatz and with various types of hardware‐efficient ansatze. The optimization is performed with the use of the Adam and quantum natural gradients procedures. The scalability of the ansatze and optimizers is tested by increasing the size of the basis set and the number of active electrons. The number of gates required for the iterative phase estimation and VQE is also estimated.
Consensus of nonlinear multiagent systems with mode‐dependent delay via stochastic sampled data under Markovian switching topologies
Authors: Yang Jian , Wang JinRong , Fečkan Michal 
Published: September 2023

AbstractIn this article, we investigate the mean‐square consensus problem of multiagent systems with one leader and multiple followers. In consideration of the uncertain disturbance from external environment or internal change of system, the interaction topology and time‐varying delay switch randomly which are regulated by a time‐homogeneous Markovian chain. The distributed control protocol is designed based on the stochastic sampling information from its neighbors and the leader. Using stochastic Lyapunov theory and linear matrix inequality (LMI) approach, the sufficient condition is concluded to guarantee the mean‐square consensus. For the undirected topology case, a low‐dimensional LMI‐based consensus criterion is further derived based on the matrix diagonalization method. Finally, a numerical simulation is provided to demonstrate the reasonability of the theoretical results.
IBLF‐based lanes merging control for vehicle platoon with prescribed performances
Authors: Zhou Zepeng , Zhu Fanglai 
Published: September 2023

AbstractThe lanes merging control is discussed in this paper for the vehicle platoon while the distance as well as bearing angle constraints among the adjacent vehicles are considered. Differing from the existing strategies, some practical concerns are discussed and dealt with in the controller design. First, to lower the dependence on an accurate system model, an ultra‐local model‐based system description is given. Moreover, an adaptive sliding mode disturbance observer is hence constructed so as to offset the lumped disturbance in the newly transformed system. Second, we divide the multi‐lane fusion target into two parts, namely the distance keeping and bearing angle tracking. Specifically, the distance keeping rules are ensured by utilizing the interval expression‐based prescribed performance control and the newly designed time‐varying integral barrier Lyapunov function. As for the bearing angle tracking, the constraints on the bearing angle and the vehicle's angular velocity are guaranteed by the integral barrier Lyapunov function. In addition to these, the event‐triggered control scheme is also considered during the distance keeping and bearing angle tracking so as to reduce the communication burden. Finally, simulation results are provided to show the effectiveness of the given control strategy.
Assessing migratory bottlenecks and escapement of silver eel (Anguilla anguilla) in the highly urbanized North Sea Canal basin, the Netherlands
Authors: van Keeken Olvin Alior , Griffioen Arie Benjamin , Tien Nicola Stella Henriëtte , Winter Hendrik Volken 
Published: September 2023

AbstractHabitat fragmentation and migration barriers have attributed to the decline of European eel (Anguilla anguilla). The migration of silver eels through pumping stations, ship locks, and migration facilities within the North Sea Canal basin using acoustic telemetry and overall escapement by mark–recapture was studied. A network of 61 acoustic receivers and three PIT‐tag stations was built, and 305 silver eels were tagged with acoustic transmitters and 3923 with PIT‐tags. Of all the silver eels that were detected, 55% passed barriers between the polders and the canal and 46% also passed the barrier complex at IJmuiden to sea, mainly via the ship locks. Overall, silver eel escapement to the North Sea per year averaged 81,629 silver eels and 14.3% suffered mortality in the pumping station at IJmuiden. Migration speed was lower for silver eels that initiated their migration upstream compared with silver eels further downstream, higher for silver eels passing barriers later in the migration period, and highest at sea. This study of silver eel movement and escapement in the North Sea canal basin indicated several bottlenecks. Passage success along barriers varied strongly between sites and types of barriers. While at two smaller locations, silver eels migrated through the pedal valves in the ship lock gates, a small passage facility and the pedal valves in a ship lock at complex IJmuiden did not enhance silver eel migration. The barriers and unnatural canal system caused additional delay during silver eel migrations. Mitigation measures for management could include installing fish‐friendly pumps, using pumping stations only during the day, and in addition opening ship locks and pedal valves at the beginning of the night.
Bottom‐Up Synthesis Optimization Through The Design Of Experiments Using Blue N,S‐Carbon Dots With Interesting Affinity For Potentially Toxic Elements
Authors: Silva de Araújo Arthur Luís , Costa Ferrer Nadson Humberto , Seagesser Santos Beate , Machado Santos Jandyson , Lavorante André Fernando 
Published: September 2023

AbstractWater contamination by heavy metals is a global issue for environmental safety and new technologies have been developed aim to evaluate the contamination, mainly by anthropogenic action. In this work, we synthesized blue light‐emitting carbon dots (CDs) from ionic sources for sensing applications of heavy metal cations in an aqueous solution. Spectroscopic and morphologic characteristics of the CDs were performed using Fourier transform infrared (FTIR) spectroscopy, fluorescence, and absorption techniques, besides transmission electron microscopy (TEM), dynamic light scattering (DLS), and zeta potential (ZP) measurements. Moreover, a two‐level full factorial design of experiments (DOE) was carried out to achieve the best hydrothermal parameters of synthesis, including the number of mols of precursors, temperature, and reaction time. The pH and buffer nature were evaluated for the quantification step to improve the N,S‐CDs response. We have obtained a range of 2.23–8.57 μmol L−1 (among Bi3+, Cd2+, Hg22+, Hg2+, Pb2+, and Sb3+) in terms of limit of detection (LOD). These aspects frame the material as a potential sensor for the identification of heavy metals in water.
Synthesis of Propargylamine and Indolazine Derivatives via Three‐Component Reaction Catalyzed by CuOx/CeO2 Materials
Authors: Wang Haorui , Shi Dapeng , Meng Yuhang , Hai Mengya , Shu Yan , Liu Binyuan , Duan Zhongyu 
Published: September 2023

AbstractIn this paper, nanorod CeO2 supports were prepared by hydrothermal method using Ce(NO3)3 ⋅ 6H2O as raw material. CuOx/CeO2‐r materials were prepared by calcination using Cu salt‐loaded CeO2‐r supports as raw materials. The three‐component coupling reaction of phenylacetylene, amine and aldehyde was successfully catalyzed by CuOx/CeO2‐r material as a non‐homogeneous catalyst, which showed good catalytic activity. Furthermore, a series of indolizine derivatives can be obtained in higher isolated yields by replacing benzaldehyde with pyridinecarbaldehyde and catalyzing the three‐component synthesis with the same CuOx/CeO2‐r material. The synthesis mechanisms of propargylamine and indolizine were discussed. It is worth noting that the CuOx/CeO2‐r material system is provided for two three‐component reactions, and has the advantages of less catalyst dosage, short reaction time, simple post‐treatment, and a wide range of substrates.
Predicting Emission in Substituted N‐Alkyl Carbazoles to Create New Mechanoluminescent Molecules
Authors: Malme Justin T. , Jabadul Shajib , Hoy Erik P. 
Published: September 2023

AbstractMechanoluminescence (ML) is the emission of light caused by mechanical stresses on solid, usually crystalline substances. Recently, it has been observed that a specific class of organic crystals, N‐alkyl carbazoles, have both low melting points and high proclivity for self‐assembly, making them easily renewable for long‐term device applications. To develop new carbazole‐based ML materials for device applications, it is necessary to be able to tune their emission to desirable wavelengths. In this study, we computationally investigated using chemical substituents with electron‐withdrawing/donating character to tune the emission wavelength of N‐alkyl carbazoles. We find that strongly electron‐withdrawing substituent groups can be used as one controlling factor for tuning emission wavelengths for N‐alkyl carbazoles. This finding provides materials scientists with a new family of derivatives for designing effective organic materials with desirable ML emission properties.
The Fabrication of Amine‐Incorporated Zinc Complex/Carbon Dot Composite Electrodes Using Gamma Irradiation for High‐Performance Supercapacitors
Authors: Phetcharee Kulpriya , Jorn‐am Thanapat , Pholauyphon Wasinee , Kwamman Tanagorn , Sirisit Natee , Manyam Jedsada , Chanthad Chalathorn , Paoprasert Peerasak 
Published: September 2023

AbstractNovel amine‐incorporated zinc complex/carbon dots composites were created and used as supercapacitor electrode materials in this study. By using a one‐step gamma irradiation, the amine‐incorporated zinc complex/carbon dots composites were prepared from zinc acetate dihydrate, ethylenediamine, and carbon dots. The impacts of ethylenediamine and carbon dots on the performance of the supercapacitor were examined. The highest specific capacitance obtained in this work was 179.9 F g−1 along with an excellent 91 % capacitance retention after 10,000 cycles. To clarify the mechanistic insights on the improved supercapacitor performance, an electrochemical analysis was performed, and it was found that amine incorporation improved the diffusion process of charge transfer, which led to better charge storage and higher capacitance. We have demonstrated that gamma irradiation is a simple and efficient method for creating electro‐active materials based on amine‐incorporated zinc complex/carbon dots composites for supercapacitors with improved performance and electrochemical properties.
Advances in Isocyanide‐Based Multicomponent Synthesis of Quinoxaline Scaffolds
Authors: Agarwal Monu , Verma Kanchan , Pathak Gargi , Pathak Sakshi , Mathur Jaya , Kumar Mahendra 
Published: September 2023

AbstractThe present review article includes recent advances in the synthesis of structurally and functionally diversified quinoxalines‐drug‐like small molecules with molecular complexity. We have extended our efforts to include the research work concerning the isocyanide‐based multicomponent reactions. The synthetic methods included in the present review article will provide an access for a diverse range of natural product mimetic scaffolds with the use of isocyanide‐.based combinatorial synthesis. These isocyanide based reactions will be significant for the synthesis of complex bioactive natural products and potential synthetic pharmaceuticals. The present review will contribute considerably to the organic syntheses and particularly drug discovery research including pharmaceutical and medicinal chemistry. Academically, the present review article will be interesting for the researchers engaged in design and development of isocyanide‐based organic transformations. Moreover, we hope that the isocyanide‐based multicomponent reactions will find major applications in industrially significant organic transformations and to develop new synthetic routes to facilitate the incorporation of heterocyclic substructures into pharmaceutically active molecules.
Mesoporous Organosilica Nanoparticles with Internal Metal‐Chelating Groups: Transition Metal Uptake and Gd3+ Relaxivity
Authors: Walton Nathan I. , Naha Pratap C. , Cormode David P. , Zharov Ilya 
Published: September 2023

AbstractWe prepared novel mesoporous organosilica nanoparticles with internal metal‐chelating diethylenetriametetraacetic acid groups (DTTA‐MSNPs) by co‐condensation and decorated them with fluorescent moieties. We studied the binding of transition metal ions such as copper(II), cobalt (II) and gadolinium (III) by DTTA‐MSNPs, and found high uptake of these metals. In particular, DTTA‐MSNPs uptake ~1.1×105 Gd3+ per particle and possess a high r1 relaxivity of 15.27 mM−1 s−1. Thus, DTTA‐MSNPs may find applications in metal sequestration and in MR imaging and neutron capture therapy.
Ru Nanoparticles Supported on Mesoporous Al‐SBA‐15 Catalysts for Highly Selective Hydrogenation of Furfural to Furfuryl Alcohol
Authors: Kumaravel Sakthivel , Durai Mani , Kaliyamoorthy Selvam , Kumaravel Saranraj , Chandramoorthy Chandrasatheesh , Avula Balakrishna , Hasan Imran , Kim Myoung‐Jin , Balu Krishnakumar , Ahn Young‐Ho 
Published: September 2023

AbstractFurfuryl alcohol, which is the hydrogenated product of furfural, has been identified as a very promising platform chemical with high potential for applications in the manufacture of key chemicals, lubricants, fragrances, and pharmaceuticals. In this work, bare SB, and x % Ru/Al‐SB (x=1.5, 2.5, 3.5, and 4.5 wt. %) samples were fabricated by a hydrothermal method. Bare and most active catalysts were characterized by different techniques, such as BET, FE‐SEM, TEM, FT‐IR, and XRD, to understand their physical and chemical properties. An evaluation of the effects of various reaction parameters, such as catalyst loading, reaction temperature, and reaction time, on the catalytic performance, showed higher catalytic conversion of furfural and selectivity for the desired products. The most active RuS3 catalyst showed 100 % conversion of furfural and 99 % selectivity for furfuryl alcohol. It could be reused for five consecutive reaction cycles without significant loss of performance. In addition, Ru leaching and loss of conversion or selectivity were not noticed during the five‐run recycling test. The EDS elemental mapping analysis of the used catalyst established the preservation of the mesoporous structure, suggesting a strong interaction between the hexagonal porous silicate and the Ru nanoparticles.
Aqueous Extract of Musa Acuminata: An Ecofriendly Catalyst for Knoevenagel Condensation
Authors: Chugh Riya , Kaur Gurmeet 
Published: September 2023

AbstractAn efficient and greener approach for Knoevenagel condensation between substituted aldehydes and ketones with active methylene compound as starting substrate has been achieved using aqueous extract of Muca Acuminata as a neutral heterogeneous biocatalyst (Characterized by XRD, TEM, EDS, and ICP‐MS) at room temperature is reported. We found that this method is advantageous over the traditional methods that include refluxing, heating, use of toxic and highly expensive catalyst or solvents and also reduced the reaction time. It is ascertained that the reactions via this protocol are very clean and the isolated crude solid product is more than 95 % pure. The synthesized arylidene compounds exhibited great antioxidant potential and also acts as specific protein‐tyrosine kinase inhibitors and thus serves as an anticancer agent. The final product is separated by simple filtration and is characterized by various spectroscopic techniques like FT‐IR, 1H‐NMR, 13C‐NMR, 19F‐NMR and MS. The cheaper, simple and green approach suggests the possible use of this protocol for large scale preparations.
A Comprehensive Study on a Medicinal and Edible Plant Scorzonera incisa DC., Discussing the Natural Limits of Phytochemical Profiling
Authors: Şahin Hasan , Demir Serhat , Boğa Mehmet , Sarı Aynur , Makbul Serdar , Coşkunçelebi Kamil 
Published: September 2023

AbstractLeaves of Scorzonera incisa DC. (Asteraceae) are eaten raw against diabetes and headache. Evaluation of medicinal, edible plants using profiling methods has become a common phenomenon. Petroleum ether (PE), ethyl acetate (EA), and n‐butanol (BU) fractions were prepared from ethanol extract of the aerial parts of the plant. Isolation by HPLC and phenolic profiling by validated LC‐MS/MS method with 53 compounds were conducted on the EA fraction. GC‐MS method was used to profile the PE fraction. In‐vitro inhibitory activities of all fractions against α‐amylase, α‐glucosidase, AChE, BChE, tyrosinase and urease enzymes were measured. Isoorientin, vitexin, cynaroside and chlorogenic acid were isolated and characterized from the EA fraction as major compounds. LC‐MS/MS analysis quantified 36 compounds in the EA fraction. 20 compounds were tentatively determined in the PE fraction. Compounds with the same molecular and fragment ions, a low percentage of identified compounds, and very close polarities were revealed to be some limits of the nature for LC‐MS/MS profiling. Particularly, the presence and amount of substances other than the standard compounds used in the profiling methods and possible misdetections should not be neglected in evaluating medicinal plants and establishing a correlation between compounds and bioactivity.
A Review on Methods for the Elimination of Imidacloprid: 2018–2022
Authors: Kathuria Deepika , Bhattu Monika , Bankar Apoorva , Puri Paridhi 
Published: September 2023

AbstractImidacloprid, a neonicotinoid insecticide is used widely in agricultural fields to control insect pests. It exhibits insecticidal property by blocking the insect nicotinic acetylcholine receptors (nAChRs). However, its excessive use over the decades has become hazardous to the living beings and environment. Thus, it is crucial to find out an efficient and effective way for the elimination of imidacloprid from the environment. To meet this requirement, scientists across the world are working on various remediation approaches such as physical (adsorption), chemical (oxidation, hydrolysis, illumination) and biological (microbial degradation). This review focuses on various approaches for the elimination of imidacloprid from the environment and also highlights the associated merits and demerits. The review will pave the way for the scientific community to develop more simple and eco‐friendly approaches for imidacloprid elimination.
Physico‐chemical Properties and Anticancer Activity of Carborane‐BODIPY Conjugates: A Review
Authors: Bhusan Jena Bibhuti , Satapathy Rashmirekha 
Published: September 2023

AbstractCarboranes and BODIPYs are the well known boron containing compounds. Both are relatively easy to functionalize, and small modification in their structures allow turning of their spectroscopic properties readily suggest the importance of carborane‐BODIPY conjugates. The combination of boron rich carborane and photosensitizers activatable BODIPYs have potentials for adequate boron delivery to the cancer tissues for successful cancer therapy. This review covers the most recent development of carborane‐BODIPY conjugates in space electronic energy transfer, photoinduced electron transfer, fluorescence emission and AIE behaviors, and as promising BNCT agents. Given the high potential and flexibility of this carborane‐BODIPY conjugates, we believe that major developments are to be expected in the field of both material and medicinal science.
Robust and Multifunctional Ti3C2Tx/Modified Sawdust Composite Paper for Electromagnetic Interference Shielding and Wearable Thermal Management
Authors: Wang Pei‐Lin , Mai Tian , Zhang Wei , Qi Meng‐Yu , Chen Lei , Liu Qi , Ma Ming‐Guo 
Published: September 2023

AbstractRobust, ultrathin, and environmental‐friendliness papers that synergize high‐efficiency electromagnetic interference (EMI) shielding, personal thermal management, and wearable heaters are essential for next‐generation smart wearable devices. Herein, MXene nanocomposite paper with a nacre‐like structure for EMI shielding and electrothermal/photothermal conversion is fabricated by vacuum filtration of Ti3C2Tx MXene and modified sawdust. The hydrogen bonding and highly oriented structure enhance the mechanical properties of the modified sawdust/MXene composite paper (SM paper). The SM paper with 50 wt% MXene content shows a strength of 23 MPa and a toughness of 13 MJ·M−3. The conductivity of the SM paper is 10 195 S·m−1, resulting in an EMI shielding effectiveness (SE) of 67.9 dB and a specific SE value (SSE/t) of 8486 dB·cm2·g−1. In addition, the SM paper exhibits excellent thermal management performance including high light/electro‐to‐thermal conversion, rapid Joule heating and photothermal response, and sufficient heating stability. Notably, the SM paper exhibits low infrared emissivity and distinguished infrared stealth performance, camouflaging a high‐temperature heater surface of 147–81 °C. The SM‐based e‐skin achieves visualization of Joule heating and realizes human motions monitoring. This work presents a new strategy for designing MXene‐based wearable devices with great EMI shielding, artificial intelligence, and thermal management applications.
Visible‐Light‐Driven NO Release from Postmodified MOFs via Photoinduced Electron Transfer for Antibacterial Application
Authors: Hao De‐Bo , Li Jia‐Li , Zhou Xian‐Chao , Li Yan Yan , Zhao Zhen‐Xin , Zhou Rui 
Published: September 2023

AbstractPhotoresponsive nitric oxide (NO)‐releasing materials (NORMs) enable the spatiotemporal delivery of NO to facilitate their potential applications in physiological conditions. Here two novel metal–organic frameworks (MOFs)‐based photoactive NORMs achieved by the incorporation of prefunctionalized NO donors into the photosensitive Fe‐MOFs via a postmodification strategy is reported. The modified Fe‐MOFs display superior photoactivity of NO release when exposed to visible light (up to 720 nm). Significantly, the visible‐light‐driven NO release properties are further corroborated by their efficient antibacterial performance.