bluuebunny/crossref_metadata_2025_split huggingface dataset:
The multi‐faceted relationship between nitrogen mineralization and soil texture
Authors: Geisseler Daniel , Miller Kenneth , Santiago Suzette , Abou Najm Majdi 
Published: July 2024

AbstractSoil texture can affect soil temperature, soil moisture, the protection of organic material against microbial degradation, and other soil properties. All these factors potentially influence net nitrogen (N) mineralization. The objective of this analysis is to investigate the relationship between soil texture and net N mineralization using different approaches, including a 10‐week laboratory incubation of undisturbed soil cores from 47 sites in California, modeling, and a meta‐regression analysis of 461 datasets from 20 studies. In the laboratory incubation as well as in the meta‐analysis, total soil N increased significantly with increasing clay content. Net N mineralization expressed in mg kg−1 soil did not change significantly with increasing clay content, but significantly decreased when expressed as a proportion of total soil N. These results are most likely explained by physical and chemical protection of organic molecules by clay minerals. Protection in turn led to the observed increase in total soil N over time. Based on the incubation and measured bulk densities, net N mineralization in the top 15 cm of the soil profile was 30% higher in a sandy loam compared to a clay soil. Model simulations indicated that texture‐related differences in soil temperature and moisture have only a small effect on net N mineralization in irrigated agricultural fields under Mediterranean conditions.
Effect of Plasticizer Type on Polymer Inclusion Membranes Properties and Performance for Zinc Separation
Authors: Mahmoud Hayet , Othmen Kemla , Ncib Sana , Alyani Ibtissem , Dammak Lasâad , Elaloui Elimame , Bouguerra Wided 
Published: July 2024

AbstractThe goal of the present study is to evaluate the effect of plasticizer in PIMs properties and performance for zinc separation. Membranes were prepared by casting a solution containing poly (vinyl chloride) (PVC) as base polymer, di (2‐ethylhexyl) phosphoric acid (D2EHPA) as carrier, and 2‐nitrophenyl octyl ether (NPOE) or tris (2‐butoxyethyl) phosphate (TBEP) as plasticizers. The newly developed PIMs transported practically all ZnII ions from a feed phase at pH 5 to a 1 M H2SO4 stripping phase. The results showed that the transport flux and its efficiency depend on the chemical nature of the plasticizer. It can be perceived that NPOE (with dielectric constant of 23.1) produced the highest transport flux of zinc (J0=1.62±0.05 10−5 mol m−2 s−1). The single ion transport of zinc was significantly higher than the binary and ternary mixtures. In ternary solution, the transport efficiency for metal ions was in the order of ZnII>CuII>NiII. The transport efficiency of the PVC/NPOE/D2EHPA membrane remained constant until the seventh use. The findings of this work will allow the invention of advanced separation technology ensuring the sustainability of metal resources.
The Role of Surfactant Head Group Charge on Binding of Hoechst 33258 with Micelles
Authors: Shit Debatri , Das Priyabrata , Mandal Pabitra , Pramanik Smritimoy 
Published: July 2024

AbstractOwing to the diverse biological application, photophysical behaviour of Hoechst 33258 (H33258) is an important topic in biophysical research. Here, we have reported the photophysical behavior of H33258 in model biomembrane mimicking micellar microenvironment. In order to understand the molecular mechanism of the interaction of H33258 with micelles, we have used cationic (Hexadecetyltrimethyl ammonium bromide (CTAB)), anionic (sodium dodecyl sulphate (SDS)), and non‐ionic (t‐octylphenoxypolyoxyethanol, Triton‐X100 (TX 100)) micelles. From the steady‐state emission study the evaluated apparent binding constant (Kb) values for the complex formation between H33258 and CTAB, SDS and TX 100 micelle were (1.45±0.42)×105, (31.95±4.89)×105 and (3.10±0.73)×105 M−1, respectively. Thus, it was found that the Kb value was greater in the case of anionic micelle than non‐ionic and cationic micelles. Such differences in Kb values were due to the electrostatic interaction and hydrogen bond formation between the probe molecule and micelles. In addition, time‐resolved fluorescence decay and time‐resolved fluorescence anisotropy studies were performed to understand the dynamical behavior of H33258 in presence of micelles. The interaction of H33258 with micelles might be useful to study the structure and dynamics of different bio‐membranes and to formulate new drug delivery system.
A Brief Review on the Synthesis of 4H‐Chromene‐Embedded Heterocycles
Authors: Sharon K. Nissi , Padmaja P. , Reddy P. Narayana 
Published: July 2024

AbstractChromenes are an essential class of oxygen‐containing heterocyclic compounds with intriguing biological activity. It is an important moiety for the discovery of new drug candidates. Chromenes are naturally abundant as alkaloids, tocopherols, flavones, and anthocyanins. The incorporation of 4H‐chromene, along with various bioactive heterocycles such as indole, pyrazole, kojic acid, pyran‐2‐one, quinoline, pyridine, pyrimidine, coumarin, sesamol, furan, uracil, benzoimidazole, benzotriazole, thiazole, isoxazole and barbituric acid moieties, into a molecular scaffold has the potential to combine the properties of both components. The synergistic effect of combining different heterocyclic moieties within a 4H‐chromene nucleus results in the formation of valuable compounds with significant biological importance. This review summarizes the different synthetic techniques used for preparing 4H‐chromene‐embedded heterocycles. The common mechanisms of key reactions and the significance of the method are discussed.
Molecular Interactions of β‐Lactamase Enzyme KPC2 and Carbapenem Antibiotics: Computational Chemistry and Artificial Intelligence Analysis
Authors: Leyva‐Aizpuru Ana‐Paola , Dominguez‐Garcia Rodrigo , Hinojos‐Gallardo Luis‐Carlos , Camarillo‐Cisneros Javier 
Published: July 2024

AbstractThe development of drugs to combat disease is a constantly evolving issue of great importance to the entire population. Among this group of molecules, broad‐spectrum antibiotics stand out as the clinical choice of physicians. The family of carbapenems are broad‐spectrum antibiotics used to treat diseases caused by gram‐positive and gram‐negative bacteria that have developed resistance to multiple antibiotics through enzyme production. This research focuses on the characterization of carbapenem enzyme systems using computational chemistry at the level of force field, artificial intelligence, and density functional theory. The computational results on antibiotic molecular structures have been compared with experimental references from UV‐vis spectroscopy, demonstrating high accuracy of several hybrid functionals. For the β‐Lactamase enzyme KPC2, the computational models of FF and AI agreed with the folded structure reported by X‐ray diffraction. Finally, the catalytic site calculated by Docking where the carbapenems‐enzyme interaction takes place was also in agreement with experimental data using water as medium and even in weak acids such as ethanol or methanol. Overall, the above computational characterization provides an understanding of how accurate current computational methods are for understanding the origin of bacterial resistance to one of the latest generation antibiotic families.
Solar to Thermal Energy Conversion Potential of Carbon Nanotubes Modified Copper Oxide Nanocomposite Thin Film Solar Selective Absorbers
Authors: Vinayagar Karanthamalai , Karthick Kumar Senthuran , Almansour Abdulrahman I. , Sivaramasundaram Krishnamoorthy , Selvi Jayaraj , Pugazhenthiran Nalandhiran , Kandasamy Muthusamy , Muthuchelian Krishnasamy , Suresh Santhanakrishnan 
Published: July 2024

AbstractCarbon nanotubes modified copper oxide nanocomposite (CNTs–CuO NC) selective absorbers were prepared through a sol‐gel method by varying weight percentage of CNTs and coated on aluminum (Al) substrates using a dip coating technique to form thin films (TFs). The surface morphology of CNTs–CuO NC TF examined by scanning electron microscopy disclosed linear arrangement of CNTs–CuO NC TF with average particle diameter of 200±30 nm. The X‐ray diffractometer analysis of the CNTs–CuO NC TF revealed the presence of CuO in monoclinic crystal structure. Moreover, the X‐ray diffractometer analysis disclosed good crystalline quality of the CNTs–CuO NC TF and average crystallite size of the CuO and CNTs–CuO NC TF was found to be 69.38 and 85.94 nm, respectively. The energy dispersive X‐ray spectrum of CNTs–CuO NC TF ascertained the presence of Cu, O and C elements with atomic weight proportion of 71.07, 21.61 and 7.32 %, respectively. The functional groups investigation by FTIR spectroscopy exhibited distinct spectral features of CNTs and the peaks observed at 516.78 and 588.70 cm−1 correspond to the characteristic vibrations of metal‐oxygen (M−O) bond that indicates the presence of CuO in the hybrid CNTs‐CuO NC TF. The optical property of the CNTs–CuO NC TF with CNTs weight proportion of 0.5 % inspected through UV‐Vis‐NIR spectroscopy exhibited high solar absorptance and thermal emittance values of 85.9 and 4.3 %, respectively. The observed highest solar selectivity value of 19.98 suggests that the CNTs–CuO NC TF coating can be apparently used as solar selective absorber.
Investigation of Some Metabolic Enzyme Inhibition Properties of Novel Chalcone‐Cu Complexes
Authors: Ebiri Rustem , Turgut Muhammet , Aktas Anil Derya , Demir Yeliz , Saglamtas Ruya , Abdullah Alagoz M. , Algul Oztekin , Burmaoglu Serdar 
Published: July 2024

AbstractFourteen novel Chalcone‐Cu complexes were effectively synthesized in this work. The newly synthesized Chalcone‐Cu complexes were assessed for their effects on human carbonic anhydrase isoenzymes I and II, acetylcholinesterase enzymes, and antioxidant activity. The intricate compounds exhibited Ki values ranging from 41.65–190.42 nM against hCA I, 15.79–259.07 nM against hCA II, and 14.36–175.73 nM against AChE enzymes. These complexes demonstrated potent inhibitory profiles against the specified metabolic enzymes, surpassing the inhibitory effects of acetazolamide (for hCA I and II) and tacrine (for AChE). The antioxidant properties of the compounds were assessed using DPPH and ABTS radical scavenging assays, revealing that the complexes had moderate to high efficacy in neutralizing free radicals. All complexes underwent molecular docking experiments. Compounds 14, 22, and 23 yielded the highest docking scores. Compound 14 demonstrated a docking score of −6.414 kcal/mol against hCAI, whereas compound 23 attained a docking score of −6.697 kcal/mol against hCA II. Compound 22 exhibited the most favorable docking score of −9.645 kcal/mol against AChE. The acquired results have the potential to help towards the development of new drugs containing Cu complex structures for the treatment of prevalent ailments such as glaucoma and Alzheimer's diseases.
Solvent and Metal‐Ligand Co‐Assisted Synthesis of Self‐Supporting Ni‐Co‐Mo‐S Cross‐Linked Nanostructures for Supercapacitors
Authors: He Siwei , Liu Shuang , Xiang Yanhong , Wu Xiangsi , Wu Xianwen , Peng Xiaochun , Wu Jianhua 
Published: July 2024

AbstractConstruction of prosperous morphology and incorporation of multiple metals with synergistic effect can effectively enhance the electrochemical performance of electrode materials. Herein, transition metal (Ni, Co, Mo) sulfides (NCM‐DI, NCM‐DI‐NTA, NCM‐EG, NCM‐EG‐NTA, NCM‐Mix‐NTA) were synthesized, and the morphology was adjusted by incorporating metal ligand and altering the solvent atmosphere. The addition of ligand nitrilotriacetic acid (NTA) endowed the formation of cross‐linked network (NCM‐DI‐NTA, NCM‐EG‐NTA, NCM‐Mix‐NTA), and the as‐prepared materials generated in mixed solvent (NCM‐Mix‐NTA) displayed smaller size. Materials with NTA added (NCM‐DI‐NTA, NCM‐EG‐NTA, NCM‐Mix‐NTA) displayed higher specific capacity (754, 943 and 1206 F g−1, respectively), which is much higher than NCM‐EG (909 F g−1) and NCM‐DI (331 F g−1). After doped with rGO, the materials (NCM‐Mix‐NTA‐rGO) exhibited a specific capacity of 1984 F g−1 at 1 A g−1. When assembled into asymmetric supercapacitors, it delivered the energy density of 61.6 Wh kg−1 at a power density of 901.4 W kg−1, and maintained the 86.5 % of their initial capacity even after 5000 cycles.
Copper‐Catalyzed One‐Pot Three‐Component Aminophosphinoylation of 1,4‐Naphthoquinone
Authors: Wang Bin , Han Wancang , Zhang Yonghong , Chen Ziren , Xia Yu , Wu Shaofeng , Xue Fei , Jin Weiwei , Liu Chenjiang 
Published: July 2024

AbstractA copper‐catalyzed one‐pot three‐component aminophosphinoylation reaction of 1,4‐naphthoquinone with disubstituted phosphine oxides and arylamines has been developed. Various disubstituted phosphine oxides and arylamines with diverse structures and electronic properties can work smoothly with 1,4‐naphthoquinone, afforded a series of corresponding aminophosphinoylated 1,4‐naphthoquinones with up to 96 % isolated yield. The present method features easily available reagents, operational simplicity, broad substrate scope, high atom and step economy. The potential practicality of this protocol was further demonstrated by gram‐scale synthesis.
Development of Novel Amino Acids Containing N‐mercaptophenetyl (MPE)‐type Auxiliary and Orthogonal Protecting Groups for Sequential Ligation of Multiple Peptides
Authors: Taguchi Yoshinori , Watanabe Kohei , Sato Kohei , Mase Nobuyuki , Narumi Tetsuo 
Published: July 2024

AbstractChemoselective peptide ligation using ligation auxiliaries is a powerful methodology to extend the scope of native chemical ligation beyond ligation at Cys. Herein, we report the development of novel amino acids containing an N‐mercaptophenethyl (MPE)‐type auxiliary and protecting groups (i. e., tert‐butyloxycarbonyl (Boc), 1,3‐thiazolidine (Thz), and allyloxycarbonyl (Alloc)). These developed amino acids can be introduced into a peptide via 9‐fluorenylmethoxycarbonyl‐based solid‐phase peptide synthesis, enabling deprotection and native chemical ligation in one pot. The combination of Thz‐type and Alloc‐type acids enables sequential peptide ligation, which is applicable to the synthesis of peptides branched from a Lys side chain. We also found that the multiple N‐MPE groups are efficiently cleaved upon treatment with tris(2‐carboxyethyl)phosphine and morpholine in the presence of SnCl2.
Corporate social responsibility at the margins: Firms' responses to marginal inclusion on the Vault Law 100 ranking
Authors: Jung Wooseok , Sharkey Amanda , Tan David 
Published: July 2024

AbstractResearch SummaryGaining categorical status via a ranking places firms in a new comparison group and makes their behaviors more visible, potentially exposing them to greater scrutiny. How do marginally included firms respond? In this article, we propose that firms will take action in the area of CSR in order to secure their standing, deflect potential criticism, and reduce the anxiety that arises, paradoxically, from being included in a ranking. Using a regression discontinuity design involving law firms’ pro bono policies, we find support for our arguments. Consistent with the mechanism of status anxiety, the effects of marginal inclusion are amplified for firms with greater rank volatility. However, we find no difference in pro bono hours. We discuss implications for theories involving status, CSR, and decoupling.Managerial SummaryToday, firms are evaluated by rankings and ratings more frequently than ever. This continuous external surveillance heightens organizational anxieties, especially among firms that are marginally included. This study explores the strategic responses of such firms, proposing that they enhance their corporate social responsibility (CSR) efforts in order to secure their standing, conform with expectations, and preemptively counter criticism. Analyzing pro bono policies of the largest U.S. law firms, the results support this idea and suggest that the tendency is particularly salient when firms' rank positions have fluctuated significantly. The findings offer insights into how rankings affect firms' CSR strategies and their efforts to balance status and performance.
Partitioning of an Enzyme‐Polymer Surfactant Nanocomplex into Lipid‐Rich Cellular Compartments Drives In Situ Hydrolysis of Organophosphates
Authors: Carter Benjamin M. , Day Graham J. , Zhang William H. , Sessions Richard B. , Jackson Colin J. , Perriman Adam W. 
Published: July 2024

AbstractMost organophosphates (OPs) are hydrophobic, and after exposure, can sequester into lipophilic regions within the body, such as adipose tissue, resulting in long term chronic effects. Consequently, there is an urgent need for therapeutic agents that can decontaminate OPs in these hydrophobic regions. Accordingly, an enzyme–polymer surfactant nanocomplex is designed and tested comprising chemically supercharged phosphotriesterase (Agrobacterium radiobacter; arPTE) electrostatically conjugated to amphiphilic polymer surfactant chains ([cat.arPTE][S−]). Experimentally‐derived structural data are combined with molecular dynamics (MD) simulations to provide atomic level detail on conformational ensembles of the nanocomplex using dielectric constants relevant to aqueous and lipidic microenvironments. These show the formation of a compact admicelle pseudophase surfactant corona under aqueous conditions, which reconfigures to yield an extended conformation at a low dielectric constant, providing insight into the mechanism underpinning cell membrane binding. Significantly, it demonstrated that [cat.arPTE][S−] spontaneously binds to human mesenchymal stem cell membranes (hMSCs), resulting in on‐cell OP hydrolysis. Moreover, the nanoconstruct can endocytose and partition into the intracellular fatty vacuoles of adipocytes and hydrolyze sequestered OP.
Photoluminescence Enhancement of 0D Organic–Inorganic Metal Halides via Aggregation‐Induced Emission and Halide Substitution
Authors: Lin Fang , Luo Jian , Li Zhendong , Yu Guicheng , Zhou Chao , Han Yonglei , Wu Junsheng , Wang Yongfei , Hei Xiuze , Zhou Kang , Xu Liang‐Jin , Li Jingbai , Lin Haoran 
Published: July 2024

Abstract0D organic–inorganic metal halides (OIMHs) provide unprecedented versatility in structures and photoluminescence properties. Here, a series of bluish‐white emissive 0D OIMHs, (TPE‐TPP)2Sb2BrxCl8‐x (x = 1.16 to 8), are prepared by assembling the 1‐triphenylphosphonium‐4‐(1,2,2‐triphenylethenyl)benzene cation (TPE‐TPP)+ with antimony halides anions. Based on experimental characterizations and theoretical calculations, the emission of the 0D OIMHs are attributed to the fluorescence of the organic cations with aggregation‐induced emission (AIE) properties. The 0D structure minimized the molecular motion and intermolecular interactions between (TPE‐TPP)+ cations, effectively suppressing the non‐radiative recombination processes. Consequently, the photoluminescence quantum efficiency (PLQE) of (TPE‐TPP)2Sb2Br1.16Cl6.84 is significantly enhanced to 55.4% as compared to the organic salt (TPE‐TPP)Br (20.5%). The PLQE of (TPE‐TPP)2Sb2BrxCl8‐x can also be readily manipulated by halide substitution, due to the competitive processes between non‐radiative recombination on the inorganic moiety and the energy transfer from inorganic to organic. In addition, electrically driven light‐emitting diodes (LEDs) are fabricated based on (TPE‐TPP)2Sb2Br1.16Cl6.84 emitter, which exhibited bluish‐white emission with a maximum external quantum efficiency (EQE) of 1.1% and luminance of 335 cd m−2. This is the first report of electrically driven LED based on 0D OIMH with bluish‐white emission.
Preparation of a self‐supported zeolite glass composite membrane for CO2/CH4 separation
Authors: Li Dudu , Ye Mao , Ma Chao , Li Ning , Gu Zhenjie , Qiao Zhihua 
Published: July 2024

AbstractThe low porosity of metal‐organic framework glass makes it difficult to prepare membranes with high permeability. To solve this problem, we fabricated a series of self‐supported zeolite glass composite membranes with different 4A zeolite loadings using the abundant pore structure of the zeolite. The 4A zeolite embedded in the zeolite glass composite membrane preserved the ligand bonds and chemical structure. The self‐supported zeolite glass composite membranes exhibited good interfacial compatibility. More importantly, the incorporation of the 4A zeolite significantly improved the CO2 adsorption capacity of the pure agZIF‐62 membranes. In addition, gas separation performance measurements showed that the (agZIF‐62)0.7(4A)0.3 membrane had a permeability of 13,329 Barrer for pure CO2 and an ideal selectivity of 31.7 for CO2/CH4, which exceeded Robeson's upper bound. The (agZIF‐62)0.7(4A)0.3 membrane exhibited good operational stability in the variable pressure test and 48 h long‐term continuous test. This study provides a method for preparing zeolite glass composite membranes.
Stress–strain characteristics of fire‐exposed recycled coarse aggregate concrete
Authors: Tariq Faraz , Hasan Hamza , Bhargava Pradeep 
Published: July 2024

AbstractConcrete sustainability and performance under extreme conditions are of growing interest in construction engineering. This study delves into the influence of recycled coarse aggregate (RCA) content and elevated temperatures on normal‐strength concrete containing RCA. Five different concrete compositions, featuring varying content of RCA (ranging from 0% to 100%), were examined. The heating and subsequent cooling followed the ISO‐834 temperature–time graph up to 800°C. The primary objective was to evaluate residual properties, including the stress–strain behavior, compressive and tensile strength, secant elastic modulus, peak strain, and bond strength of RCA concrete. The findings reveal a consistent decrease in both strength and stiffness parameters of RCA concrete with rising temperatures, while peak strain exhibits a rapid increase at elevated temperatures. Interestingly, RCA content had a negligible impact on the relative deterioration of high‐temperature exposed RCA concrete compared to that at ambient conditions. Moreover, the bond behavior closely resembled that of natural aggregate concrete when used in moderate proportions. Degradation models based on regression analysis of the data were used to quantify the bond strength reduction for RCA‐based concrete and the slip of rebar concerning various temperatures. Importantly, these models demonstrated consistency with those applicable to conventional concrete.