bluuebunny/crossref_metadata_2025_split huggingface dataset:
Dosing recommendation of nirmatrelvir/ritonavir using an integrated population pharmacokinetic analysis
Authors: Chan Phylinda L. S. , Singh Ravi Shankar P. , Cox Donna S. , Shi Haihong , Damle Bharat , Nicholas Timothy 
Published: October 2023

AbstractProtease inhibitor nirmatrelvir coadministered with ritonavir as a pharmacokinetic enhancer (PAXLOVID™; Pfizer Inc) became the first orally bioavailable antiviral agent granted Emergency Use Authorization in the United States in patients ≥12 years old with mild to moderate coronavirus disease 2019 (COVID‐19). This population pharmacokinetic analysis used pooled plasma nirmatrelvir concentrations from eight completed phase I and II/III studies to characterize nirmatrelvir pharmacokinetics when coadministered with ritonavir in adults with/without COVID‐19. Influence of covariates (e.g., formulation, dose, COVID‐19) was examined using a stepwise forward selection (α = 0.05) and backward elimination (α = 0.001) approach. Simulations with 5000 subjects for each age and weight group and renal function category were performed to support dosing recommendations of nirmatrelvir/ritonavir for adults with COVID‐19 and guide dose adjustments for specific patient populations (e.g., renal insufficiency, pediatrics). The final model was a two‐compartment model with first‐order absorption, including allometric scaling of body weight and dose‐dependent absorption (power function on relative bioavailability). Nirmatrelvir clearance (CL) increased proportionally to body surface area–normalized creatinine CL (nCLCR) up to 70 ml/min/1.73 m2 and was independent of nCLCR above the breakpoint. Significant covariates included carbamazepine or itraconazole coadministration as markers for drug interactions, COVID‐19 on CL, formulation on relative bioavailability, and age on central volume of distribution. Simulation results support current dosing recommendations of nirmatrelvir/ritonavir 300/100 mg twice daily (b.i.d.) in adults with normal renal function or mild impairment and pediatrics (12 to <18 years) weighing ≥40 kg and nirmatrelvir/ritonavir 150/100 mg b.i.d. in adults with moderate renal impairment.
Driving mode analysis—How uncertain functional inputs propagate to an output
Authors: Vander Wiel Scott A. , Grosskopf Michael J. , Michaud Isaac J. , Neudecker Denise 
Published: October 2023

AbstractDriving mode analysis elucidates how correlated features of uncertain functional inputs jointly propagate to produce uncertainty in the output of a computation. Uncertain input functions are decomposed into three terms: the mean functions, a zero‐mean driving mode, and zero‐mean residual. The random driving mode varies along a single direction, having fixed functional shape and random scale. It is uncorrelated with the residual, and under linear error propagation, it produces an output variance equal to that of the full input uncertainty. Finally, the driving mode best represents how input uncertainties propagate to the output because it minimizes expected squared Mahalanobis distance amongst competitors. These characteristics recommend interpretation of the driving mode as the single‐degree‐of‐freedom component of input uncertainty that drives output uncertainty. We derive the functional driving mode, show its superiority to other seemingly sensible definitions, and demonstrate the utility of driving mode analysis in an application. The application is the simulation of neutron transport in criticality experiments. The uncertain input functions are nuclear data that describe how Pu reacts to bombardment by neutrons. Visualization of the driving mode helps scientists understand what aspects of correlated functional uncertainty have effects that either reinforce or cancel one another in propagating to the output of the simulation.
Toward sustainable development: Developing a decision‐making framework for cross‐sectoral engagement in green procurement
Authors: Tuffour Priscilla , Chen Guangyu , Opoku‐Mensah Evans , Darko Peter Adjei , Adu Agyapong Richard 
Published: October 2023

AbstractGreen procurement plays a crucial role in mitigating emissions, promoting sustainable practices, and achieving the objectives of keeping global warming below the 2°C threshold. However, the implementation of green procurement faces significant challenges. Despite the recognized importance of sectoral collaboration, cross‐sectoral engagement (CSE) has not yet been widely acknowledged as an essential principle in green procurement implementation. This study aims to address these implementation challenges by developing a comprehensive decision‐making framework for CSE in public–private partnership projects, with a focus on advancing sustainable development goals. The research identifies and prioritizes barriers to CSE from multiple theoretical perspectives, employing an integrated approach that combines the Method Based on the Removal Effects of Criteria (MEREC) and the Combinative Distance‐Based Assessment (CODAS) method. The results reveal three primary factors hindering cross‐sectoral engagement: conflicting stakeholder interests and priorities, power imbalances, and communication gaps and language barriers. To promote effective collaboration, policymakers are urged to invest in capacity building initiatives that enhance stakeholders' understanding of green procurement principles and encourage their active participation in achieving sustainable development objectives. Theoretically, this study has, for the first time, developed a CSE framework that can be used to promote green practice implementation, integrate four theories to holistically access barriers to cross‐sectoral collaboration, and show the integration of the MEREC CODAS MCDM technique.
Hybrid evaluation approach for the overall impression development through the sustainability concepts and strategy of competition
Authors: Huang Yung‐Chuan , Liu Chih‐Hsing 
Published: October 2023

AbstractThe purpose of this paper is to examine how the concepts of value cocreations may relate to airlines' overall impressions by using a mediation‐moderation examination. This study theorized the integrated concepts of first‐order and second‐order analysis of competition strategy and various means of innovation linkage. The proposed model also structured the moderating roles of empowering leadership in linking the process of innovation development. Multisource data were collected from 465 employees who work in airline firms. The results showed that decision participation, sustainability knowledge and innovation mediate the relationship between value cocreation and overall impression. Furthermore, the moderating role of empowering leadership strengthens the different relationships of innovation development. Managerial and theoretical implications are also proposed for future theoretical developments and empirical improvements.
Distinctive Features of 3‐Acetyl‐ and 3‐Benzoyl‐Isocoumarins’ Interaction with Active Primary Amines
Authors: Konovalenko Artem S. , Shablykin Oleh V. , Shablykina Olga V. , Moskvina Viktoriia S. , Shishkina Svitlana V. , Kozytskiy Andrii V. , Brovarets Volodymyr S. 
Published: October 2023

AbstractIsoquinolones and isoquinolines are crucial natural and synthetic heterocyclic compounds exhibiting a range of biological activities. A less explored strategy for the recyclization of isocoumarins to isoquinolones involves the transformation of 1H‐isochromen‐1‐ones with a carbonyl group at position 3 using primary amines. This study presents a straightforward one‐pot protocol for the recyclization of 3‐acetyl‐ and 3‐benzoylisocoumarins into their corresponding isoquinolone derivatives using structurally diverse primary amines. This provides versatile and scalable routes for accessing a variety of 2‐R‐isoquinolin‐1(2H)‐ones. Interestingly, the acyl group also reacted with the hydroxyl group of 2‐aminoethanol, leading to the simultaneous formation of 3,4‐dihydro[1,4]oxazino[4,3‐b]isoquinolin‐6(1H)‐ones alongside lactone recyclization. Moreover, the recyclization process was accompanied by more complex alternative cyclizations, including an oxidative‐reductive stage. For instance, the recyclization of isocoumarins with benzylamine resulted in the formation of isochromeno[3,4‐c]pyrroles, whereas with glycine derivatives, 1,2‐dihydro‐6H‐pyrazino[1,2‐b]isoquinolin‐3,6(4H)‐diones were obtained.
Ultrasonication Assisted Urea Treated Biochar: An Eco‐Friendly Adsorbent for CO2 Capture
Authors: Kaya Gulcihan Guzel 
Published: October 2023

AbstractCheap, efficient and eco‐friendly adsorbents have received great attention for CO2 capture. Nowadays, biochars are promising CO2 adsorbents with the advantages of their low‐cost, tunable porous structural characteristics, facile surface treatment and easy regeneration. In this work, biochar synthesized from wheat straw, an agricultural waste, by pyrolysis was used as a CO2 adsorbent. CO2 capture studies were conducted by thermogravimetric analyses (TGA) at 25 °C under 100 mL min−1 CO2 for 2 h. The CO2 adsorption capacity of the biochar was determined as 23.33 mg g−1. To enhance CO2 adsorption capacity, ultrasonication and urea treatment were applied to the biochar. With the combination of these treatment methods, CO2 adsorption capacity of the biochar increased to 73.56 mg g−1 due to an increase in its micro‐pore volume and presence of functional amine groups. Possible CO2 capture mechanisms were stated as pore filling with CO2 molecules, van der Waals forces, weak hydrogen bond, and Lewis acid‐base interactions in addition to reactions of amine groups with CO2 molecules. After five CO2 adsorption‐desorption cycles, ultrasonication assisted urea treated biochar was still used with over 90 % performance. The results show that the low‐cost and eco‐friendly physicochemical treated biochar is a favorable adsorbent for CO2 capture.
Proposal of the Possible Surfactant Role in the Mass Transfer Process of Naproxen Recovered from Aqueous Solutions Using Emulsion Liquid Membranes
Authors: Rivera‐Contreras Diana , Orlando Flores‐Rizo Juan , del Pilar Gonzalez‐Muñoz Maria , Avila‐Rodriguez Mario , Falcon‐Millan Guadalupe , Dario Rivera‐Rangel Ruben , Alejandra Razo‐Lazcano Teresa 
Published: October 2023

AbstractEmulsion Liquid Membranes (ELMs) are known as a useful and versatile technique with widespread uses, including organic substances recovery. The surfactant main role in these systems is to stabilize them; however, the surfactant can maybe participate in mass transfer mechanisms when ELMs are used in separation processes. In this text, a methodology to recover naproxen from aqueous solutions by ELMs was developed. This aims to propose a way by which surfactant molecules interact with all the chemical species of both the drug and carrier in the medium, and to observe how these chemical interactions can affect or benefit the extraction and stripping processes. The results shown that ELMs prepared with and without carrier+5 % w/V of surfactant, presented extraction percentages of 99 % and 69 % and recovery percentages of 43 % and 33 %, respectively. Besides, it was found that the surfactant molecule can form a very stable hydration bilayer where the drug stays trapped inside causing a recovery decrease.
Phosphinite‐Ligand‐Assisted Chromium Pre‐catalysts and their Ethylene Oligomerization Properties
Authors: Jaseer E. A. , Garcia Nestor , Barman Samir , Elanany Mohamed , Khawaji Motaz , Alasiri Hassan , Maity Niladri 
Published: October 2023

AbstractPhosphinite based ligands with or without a secondary nitrogen binding site have been evaluated for the first time towards chromium catalyzed ethylene oligomerization using modified aluminoxane (MMAO‐12) as an activator. Through systematic optimization of the reaction parameters specifically the reaction temperature, olefin selectivity up to 92 wt % could be achieved. In particular, at higher temperature (~75 °C), the rate of β‐hydrogen elimination leading to the formation of olefinic products, is relatively more favorable over the rate of propagation which produces polyethylene. Overall, the present study reveals that the phosphinite type ligands could promote ethylene oligomerization, although nonselective way to yield olefin products with carbon number ranging from C6−C14 while yielding highest productivity up to 12517 g/gCr.h.
Boosting Bifunctional Catalysis by Integrating Active Faceted Intermetallic Nanocrystals and Strained Pt–Ir Functional Shells
Authors: Zhu Shiyu , Liu Yun , Gong Yue , Sun Yuting , Chen Kang , Liu Yuan , Liu Weidi , Xia Tianyu , Zheng Qiang , Gao Han , Guo Haizhong , Wang Rongming 
Published: October 2023

AbstractPtIr‐based nanostructures are fascinating materials for application in bifunctional oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) catalysis. However, the fabrication of PtIr nanocatalysts with clear geometric features and structural configurations, which are crucial for enhancing the bifunctionality, remains challenging. Herein, PtCo@PtIr nanoparticles are precisely designed and fabricated with a quasi‐octahedral PtCo nanocrystal as a highly atomically ordered core and an ultrathin PtIr atomic layer as a compressively strained shell. Owing to their geometric and core–shell features, the PtCo@PtIr nanoparticles deliver approximately six and eight times higher mass and specific activities, respectively, as an ORR catalyst than a commercial Pt/C catalyst. The half‐wave potential of PtCo@PtIr exhibits a negligible decrease by 9 mV after 10 000 cycles, indicating extraordinary ORR durability because of the ordered arrangement of Pt and Co atoms. When evaluated using the ORR–OER dual reaction upon the introduction of Ir, PtCo@PtIr exhibits a small ORR–OER overpotential gap of 679 mV, demonstrating its great potential as a bifunctional electrocatalyst for fabricating fuel cells. The findings pave the way for designing precise intermetallic core–shell nanocrystals as highly functional catalysts.
Nanomaterial‐Enabled Photothermal Heating and Its Use for Cancer Therapy via Localized Hyperthermia
Authors: Shen Song , Qiu Jichuan , Huo Da , Xia Younan 
Published: October 2023

AbstractPhotothermal therapy (PTT), which employs nanoscale transducers delivered into a tumor to locally generate heat upon irradiation with near‐infrared light, shows great potential in killing cancer cells through hyperthermia. The efficacy of such a treatment is determined by a number of factors, including the amount, distribution, and dissipation of the generated heat, as well as the type of cancer cell involved. The amount of heat generated is largely controlled by the number of transducers accumulated inside the tumor, the absorption coefficient and photothermal conversion efficiency of the transducer, and the irradiance of the light. The efficacy of treatment depends on the distribution of the transducers in the tumor and the penetration depth of the light. The vascularity and tissue thermal conduction both affect the dissipation of heat and thereby the distribution of temperature. The successful implementation of PTT in the clinic setting critically depends on techniques for real‐time monitoring and management of temperature.
In Situ Insertion of Silicon Nanowires into Hollow Porous Co/NC Polyhedra Enabling Large‐Current‐Density Hydrogen Evolution Electrocatalysis
Authors: Yang Tianyu , Chen Ziliang , Wang Yingming , Huang Hui , Yin Kui , Liao Fan , Liu Yang , Kang Zhenhui 
Published: October 2023

AbstractN‐doped carbon (NC)‐encapsulated transition metal (TM) nanocomposites are considered as alternatives to Pt‐based hydrogen evolution reaction (HER) electrocatalysts; however, their poor electron transfer and mass diffusion capability at high current densities hinder their practical application. Herein, an oriented coupling strategy for the in situ grafting of ultrafine Co nanoparticle‐embedded hollow porous C polyhedra onto Si nanowires (Co/NC‐HP@Si‐NWs) is proposed to address this concern. Experimental investigations reveal that the intimate coupling between the Si‐NW and Co/NC nanocage forms a multithreaded conductive network, lowering the energy barrier for internal electron transfer. When functionalized as an HER electrocatalyst in 0.5 m H2SO4, Co/NC‐HP@Si‐NWs deliver overpotentials as low as 57 and 440 mV at 10 and 500 mA cm−2, respectively, which are much better than those of the pristine Co/NC‐HP. Moreover, Co/NC‐HP@Si‐NWs show an outstanding cycle durability of 24 h at 10 and 500 mA cm−2. The findings of this study are expected to inspire revolutionary work on the development of Si‐mediated TM‐based electrocatalysts for the HER.
Strain and Shell Thickness Engineering in Pd3Pb@Pt Bifunctional Electrocatalyst for Ethanol Upgrading Coupled with Hydrogen Production
Authors: Li Tong , Wang Qiuxia , Wu Jingjing , Sui Yanping , Tang Pengyi , Liu Haiting , Zhang Wenjie , Li Huaming , Wang Yong , Cabot Andreu , Liu Junfeng 
Published: October 2023

AbstractThe ethanol oxidation reaction (EOR) is an attractive alternative to the sluggish oxygen evolution reaction in electrochemical hydrogen evolution cells. However, the development of high‐performance bifunctional electrocatalysts for both EOR and hydrogen evolution reaction (HER) is a major challenge. Herein, the synthesis of Pd3Pb@Pt core–shell nanocubes with controlled shell thickness by Pt‐seeded epitaxial growth on intermetallic Pd3Pb cores is reported. The lattice mismatch between the Pd3Pb core and the Pt shell leads to the expansion of the Pt lattice. The synergistic effects between the tensile strain and the core–shell structures result in excellent electrocatalytic performance of Pd3Pb@Pt catalysts for both EOR and HER. In particular, Pd3Pb@Pt with three Pt atomic layers shows a mass activity of 8.60 A mg−1Pd+Pt for ethanol upgrading to acetic acid and close to 100% of Faradic efficiency for HER. An EOR/HER electrolysis system is assembled using Pd3Pb@Pt for both the anode and cathode, and it is shown that low cell voltage of 0.75 V is required to reach a current density of 10 mA cm−2. The present work offers a promising strategy for the development of bifunctional catalysts for hybrid electrocatalytic reactions and beyond.
Self‐Interface in Rh Nanosheets‐Supported Tetrahedral Rh Nanocrystals for Promoting Electrocatalytic Oxidation of Ethanol
Authors: Cheng Tianchun , Tian Jinshu , Du Jiafeng , Wang Zhi , Ye Jinyu , Liu Aihua , Chen Qiaoli , Zhu Yihan 
Published: October 2023

AbstractDirect ethanol fuel cells hold great promise as a power source. However, their commercialization is limited by anode catalysts with insufficient selectivity toward a complete oxidation of ethanol for a high energy density, as well as sluggish catalytic kinetics and low stability. To optimize the catalytic performance, rationally tuning surface structure or interface structure is highly desired. Herein, a facile route is reported to the synthesis of Rh nanosheets‐supported tetrahedral Rh nanocrystals (Rh THs/NSs), which possess self‐supporting homogeneous interface between Rh tetrahedrons and Rh nanosheets. Due to full leverage of the structural advantages within the given structure and construction of interfaces, the Rh THs/NSs can serve as highly active electro‐catalysts with excellent mass activity and selectivity toward ethanol electro‐oxidation. The in situ Fourier transform infrared reflection spectroscopy showed the Rh THs/NSs exhibit the highest C1 pathway selectivity of 23.2%, far exceeding that of Rh nanotetrahedra and Rh nanosheets. Density function theory calculations further demonstrated that self‐interface between Rh nanosheets and tetrahedra is beneficial for C‐C bond cleavage of ethanol. Meanwhile, the self‐supporting of 2D nanosheets greatly enhance the stability of tetrahedra, which improves the catalytic stability.
Compromise Optimized Superior Energy Storage Performance in Lead‐Free Antiferroelectrics by Antiferroelectricity Modulation and Nanodomain Engineering
Authors: Chen Liang , Zhou Chang , Zhu Lifeng , Qi He , Chen Jun 
Published: October 2023

AbstractLead‐free antiferroelectrics with excellent energy storage performance can become the core components of the next‐generation advanced pulse power capacitors. However, the low energy storage efficiency caused by the hysteresis of antiferroelectric‐ferroelectric transition largely limits their development toward miniaturization, lightweight, and integration. In this work, an ultrahigh recoverable energy storage density of ≈11.4 J cm−3 with a high efficiency of ≈80% can be realized in La‐modified Ag0.5Na0.5NbO3 antiferroelectric ceramics at an ultrahigh breakdown electric field of ≈67 kV mm−1 by the compromise optimization between antiferroelectricity enhancement and nanodomain engineering, resulting in the transformation of large‐size ferrielectric antipolar stripe domains into ultrasmall antiferroelectric nanodomains or polarization nanoregions revealing as Moiré fringe structures. In addition, the enhanced transparency with increasing La content can also be clearly observed. This work not only develops new lead‐free antiferroelectric energy storage materials with high application potential but also demonstrates that the strategy of compromise optimization between antiferroelectricity modulation and nanodomain engineering is an effective avenue to enhance the energy storage performance of antiferroelectrics.
Regulating Charge Carrier Dynamics in Stable Perovskite Nanorods for Photo‐Induced Atom Transfer Radical Polymerization
Authors: Liang Shuang , Hao Jingyi , Gu Zongheng , Pang Xinchang , He Yanjie 
Published: October 2023

AbstractSemiconducting nanocrystals have attracted world‐wide research interest in artificial photosynthesis due to their appealing properties and enticing potentials in converting solar energy into valuable chemicals. Compared to 0D nanoparticles, 1D nanorods afford long‐distance charge carriers separation and extended charge carriers lifetime due to the release of quantum confinement in axial direction. Herein, stable CsPbBr3 nanorods of distinctive dimensions are crafted without altering their properties and morphology via grafting hydrophobic polystyrene (PS) chains through a post‐synthesis ligand exchange process. The resulting PS‐capped CsPbBr3 nanorods exhibit a series of enhanced stabilities against UV irradiation, elevated temperature, and polar solvent, making them promising candidates for photo‐induced atom transfer radical polymerization (ATRP). Tailoring the surface chemistry and dimension of the PS‐capped CsPbBr3 nanorods endows stable, but variable reaction kinetics in the photo‐induced ATRP of methyl methacrylate. The trapping‐detrapping process of photogenerated charge carriers lead to extended lifetime of charge carriers in lengthened CsPbBr3 nanorods, contributing to a facilitated reaction kinetics of photo‐induced ATRP. Therefore, by leveraging such stable PS‐capped CsPbBr3 nanorods, the effects of surface chemistry and charge carriers dynamics on its photocatalytic performance are scrutinized, providing fundamental understandings for designing next‐generation efficient nanostructured photocatalyst in artificial photosynthesis and solar energy conversion.