bluuebunny/crossref_metadata_2025_split huggingface dataset:
A high‐resolution inter‐annual framework for exploring hydrological drivers of large wood dynamics
Authors: Hortobágyi Borbála , Petit Stéphane , Marteau Baptiste , Melun Gabriel , Piégay Hervé 
Published: January 2024

AbstractRivers with alluvial bars store more wood than those without, supplied through channel shifting. However, wood dynamics (arrival or new deposits, departure or entrainment, and stable or immobile pieces) can vary substantially over time in response to critical hydrological drivers that are largely unknown. To evaluate them, we studied the dynamics of large wood pieces and logjams along a 12‐km reach of the lower Allier River using six series of aerial images of variable resolution acquired between 2009 and 2020, during which maximum river discharge fluctuated around the dominant flood discharge (Q1.5) that is potentially the bankfull discharge along this well‐preserved not incised reach. Individual wood departure was best correlated with water levels exceeding dominant flood discharge. The duration of the highest magnitude flood was best correlated with wood depositions, with shorter floods resulting in a higher number of deposits. Finally, most of the wood remained stable when river discharge did not exceed 60% of Q1.5 over a long period of time. Changes in inter‐annual wood budget (reach‐scale) depend on the duration over which discharge exceeded 60% of Q1.5. Hydrological conditions driving jam build‐up and removal were similar to those controlling individual wood piece dynamics. The results suggest that specific hydrological conditions influence the dynamics of large wood and log jams in the Allier River. Understanding the dynamics of large wood and its impact on river morphology is fundamental for successful river management and habitat restoration initiatives.
Enhanced Cu(II) Adsorption Capacity of Recyclable Activated Carbon Fibers for Flexible Self‐Supporting Electrodes in Capacitive Deionization
Authors: Junwei Yu , Chen Feifei , Ma Jinping , Lin Tianhao , Chi Chong , Lu Yi , Yan Shuhan , Bao Wenzhe , Zhao Xian , Zhu Bo 
Published: January 2024

AbstractAs the cardinal part of capacitive deionization apparatus, the performance of electrode directly determines the capacitive deionization's adsorption rate, adsorption capacity and selectivity. However, the adsorptivity and reusability of electrode material for special adsorbate need to be developed urgently for the application of capacitive deionization in wastewater purification. In this research, we successfully enhanced the Cu(II) adsorptivity of activated carbon fiber felt (ACFF) to 23 mg/g (4.47 times of ACFF0) by the sonication‐assisted chemical reactivation process with the solution of 20 wt % NaOH used as activator (ACFF‐N20). As ACFF‐N20 used as cathode, the Cu(II) electro‐adsorptivity of ACFF‐N20 under a current of 0.15 A is 84 mg/g for 130 mg/L Cu(II) standard working fluid. For the Cu(II) wastewater with a concentration of 50 mg/L, it can be purified to 0.14 mg/L by one step of capacitive deionization, which below the drinking standard of World Health Organization. By the technology of low‐temperature pickling regeneration, the regeneration rates of ACFF‐N20 are 102 %–106 % for five recycling times of Cu(II) electrosorption process. Based on fitting analysis of adsorption processes using different kinetic models, it was found that Langmuir model is more convergent than Freundlich model to the adsorption isotherms. Additionally, Bangham adsorption kinetic model and pseudo‐first order adsorption kinetic model have the best fitting correlation for the Cu(II) static adsorption and electrosorption of ACFFs.
Kinetic study of pyrolysis of waste polystyrene and polyethylene mixture using novel non‐isothermal method
Authors: Ali Ghulam 
Published: January 2024

AbstractA tremendous increase in municipal plastic waste is observed due to high consumption of polymers. With the passage of time the available landfills for discarding of waste plastics decrease whereas, appropriate recycling methods for waste plastics gaining more and more importance. In the present work thermal decomposition of polystyrene (PS) and polyethylene (PE) waste mixture was carried out at different heating rates (5, 10, 15 and 20 °C/min) in a thermogravimetric analyzer (TGA). Thermogravimetric data obtained was further interpreted using new developed non‐isothermal integral method and compared it with several kinetic models i. e., Coats Redfern (CR), Ozawa Flynn Wall (OFW), Kissinger‐Akahira‐Sunose (KAS), Achar and Criado‐Dollimore (CD). The activation energy (Ea) calculated using CR, OFW, KAS, Achar and CD models were found to be in the range of 92.7–130.6, 85.3–120.1, 82.1–113.2, 114.8–162.1 and 95.4–134.4 kJmol−1 respectively, whereas Ea determined by using new developed non‐isothermal method was found to be in the range 70.9 to 106.3 kJmol−1.By comparison the activation energies, it has been concluded that new integral method gave the sharp range and consistent value with highest correlation coefficient, indicating that new developed non‐isothermal method is most suitable for determination of kinetic parameters. The kinetic parameters seem to be very helpful in investigating the reaction mechanism of the solid‐state reactions in real system and will give an opportunity to develop the mechanism of the decomposition reaction.
Experimental and DFT Investigation of 6‐arylated‐pyridin‐3‐yl methanol Derivatives
Authors: Ahmed Adnan , Adeel Muhammad , Niaz Shanawer , Raouf Abdul , Aiman Ume , Abdullah Bin Shaffiq Muhammad , Ramay Shahid M. , Mushtaq Irfan 
Published: January 2024

AbstractAn investigation based on synthesis of 6‐arylated‐pyridine‐3‐yl)methanol derivatives: 6‐(2‐benzofuranyl)pyridin‐3‐yl)methanol (BFPM), (6‐([biphenyl]‐4‐yl)3‐pyridinyl methanol (BPPM), 6‐(3‐Flourophenyl)‐4‐pyridine‐methanol (FPPM), and 6‐(4‐Chlorophenyl)‐4‐pyridine‐methanol (CPPM) compounds is presented in this study. Furthermore, a comparison of experimental spectroscopic data (NMR, FTIR, UV‐Vis), structural factors, nonlinear optical characteristics with theoretical frontier molecular orbital analysis, natural population analysis, natural bond orbitals analysis of pyridine derivatives is drawn using density functional theory (DFT) and time‐dependent density functional theory (TD‐DFT) at the B3LYP/6‐311+G (2d,p) level of theory was used. Therefore, the DFT‐based findings and experimental data were in perfect accord. By using NBO analysis, it has been possible to understand how charge delocalization and HP interactions contribute to molecule stability. Moreover, the FMO energy levels were used to calculate global reaction characteristics, which showed that FPPM with the highest ▵ELUMO – HOMO of 4.91 eV, was less reactive and more stable than BFPM, BPPM, and CPPM. Compared to the prototype compound, NLO studies revealed that BFPM, BPPM, FPPM, and FPPM exhibit better characteristics, revealing their potential for use in photoelectric technology.
Redox Chemistry of “Neglected Copper‐Tris” Complex in Presence of Ascorbic Acid and O2
Authors: Bag Jayanta , Das Surajit , Maity Suvendu , Ghosh Prasanta , Maiti Biplab K. , Pal Kuntal 
Published: January 2024

AbstractSometimes unusual redox chemistry and modulation of enzyme activity Cu‐proteins can be encountered by the presence of a trace amount of Cu−Tris interaction (Tris‐(hydroxymethyl) aminomethane) during vitro studies. Herein, we addressed a redox chemistry of CuII−Tris with variable stoichiometric ratios in the presence of ascorbic acid (H2A) and O2. The redox chemistry of Bs3 (Cu : Tris; 1 : 3) with H2A/O2 was passed through several intermediates with progress on time yielding initially yellow precipitate, (Yp3), then green solution, (Gs3) and finally cyan solution (Cs3). The UV‐Vis spectra of Bs3, Gs3 and Cs3 displayed peaks at 640, 690 and 710 nm respectively suggesting CuII. The redox potential of CuII/CuI in Bs3, Gs3 and Cs3 were −0.18 V, −0.15 V and −0.19 V (vs. Ag/AgCl) respectively. The EPR spectrum of Bs3 showed an axial signal with g∥,⊥=2.483/2.105&A∥=160×10−4 cm−1 whereas Gs3 and Cs3 showed rhombic signal with g1,2,3=2.302/2.063/2.018&A∥=177×10−4 cm−1 and g1,2,3=2.274/2.064/2.016&A∥=164×10−4 cm−1 respectively suggesting a distorted tetragonal geometry. ESI−MS data indicated the probable composition of Bs2‐Bs5, Gs3 and Cs3 in solution. Integration of all spectroscopies data demonstrated the probable composition and redox mechanism.
[Cell@Al2O3(HEPiPY)]DCA: A Cellulose Supported Ionic Liquid Catalyst for Synthesis of 11 b,12‐dihydro‐6H,13Hbenzo[5,6][1,3]oxazino[3,4‐a]quinazoline‐6,13‐dione along with in silico assessments
Authors: Shinde Vikas B. , Mhaldar Pradeep M. , Patil Mayuri V. , Mirzaei Mahmoud , Pore Dattaprasad M. 
Published: January 2024

AbstractIn present study we have designed and synthesized novel cellulose supported ionic liquid catalyst (CSILC), [Cell@Al2O3(HEPiPY)]DCA and explored its catalytic efficiency for synthesis of novel 11b,12‐dihydro‐6H,13Hbenzo[5,6][1,3]oxazino[3,4‐a]quinazoline‐6,13‐diones by performing the one pot reaction of 2‐(2‐hydroxyaryl)‐2,3‐ dihydroquinazolin‐4(1H)‐one and 1,1‐carbonyl diimidazole (CDI). The catalyst was characterized by diverse analytical techniques viz. Fourier‐Transform Infrared Spectroscopy (FT‐IR), Scanning Electron Microscopy (SEM), Energy Dispersive X‐ray Analysis (EDX) and Thermo Gravimetric Analysis (TGA). The biological activities of synthesized novel derivatives were evaluated along with in silico assessments against the vascular endothelial growth factor receptor‐2 (VEGFR‐2) target, in which the results were considerable. The catalyst exhibited remarkable reusability up to six consecutive runs without considerable loss in the catalytic activity.
Facile Synthesis of Pyrazolopyranopyrimidines by Synergism of Ultrasound Irradiation and Biocompatible Inulin Biopolymer as Catalyst
Authors: Jain Shruti , Jain Shubha 
Published: January 2024

AbstractInulin, a natural polysaccharide has been utilized as a novel biodegradable, efficient, and environmentally benign catalyst for the ultrasound‐assisted one‐pot, single‐step multicomponent formation of a library of pyrazolopyrano[2,3‐d]pyrimidine‐diones 5(a‐k) from the reaction of ethyl acetoacetate, hydrazine hydrate, aromatic aldehydes, and barbituric/ thiobarbituric acid in aqueous ethanol (1 : 1) at 50 °C. This facile methodology offers a metal‐free, sustainable, selective synthesis of pyrazolopyrano[2,3‐d]pyrimidine‐diones with no by‐product having excellent product yield (≥90 %) in a shorter reaction time. Additionally, the biocompatible inulin is recyclable for up to five consecutive runs without much decrease in its catalytic potential. Inulin has been characterized by spectral techniques such as XRD, FTIR, Raman, and SEM. It shows remarkable stability in the reaction medium as evident from the zeta potential value of −21.39 mV and hydrodynamic diameter of 459.5 nm. Novel pyrazolopyrano[2,3‐d]pyrimidine‐diones (5g, 5h, 5j, and 5k) were also synthesized using this protocol and the synthesized compounds were examined for their antimicrobial activity.
In Silico Evaluation of 1‐Aminoisoquinoline Derivatives against Dengue Virus: Greener Access via a Sonochemical Method
Authors: Prasada Rao Daliparthi Eswara , Bhuvan Tej Mandava , Raju Medepalli David , Kumar Reddy Nallamaddi Ravi , Bhagya Tej Mandava , Rajendiran Chinnapillai , Rao Vasireddy Purna Chandra , Kapavarapu Ravikumar , Pal Parthajit , Basaveswara Rao Mandava V. , Pal Manojit 
Published: January 2024

AbstractThe reported antiviral properties of isoquinolines including that of berberine against dengue virus prompted us exploring a series of 1‐aminoisoquinoline derivatives against RdRp and MTase domain of NS5 protein of dengue virus (DENV) in silico. While MTase is known to assists in viral RNA capping, the RdRp plays a key role in the virus replication. The docking of 1‐aminoisoquinolines into the DENV NS5 protein RdRp domain (PDB: 5I3Q) in silico revealed good interactions of one molecule involving the H‐bond interactions through its NO2 group with GLN802, LEU511 and HIS512 residues. Notably, the docking of these compounds into the DENV NS5 protein DENV3 MTase (PDB: 5EHG) in silico also indicated same molecule as the most encouraging potential entity as the molecule participated in three H‐bond interactions through its NO2 group with GLY86, TRP87, SER56 residues. The synthesis of 1‐aminoisoquinolines was undertaken under sonochemical conditions via the reaction of 1‐chloroisoquinoline with appropriate amines in the presence of Cs2CO3 in DMSO. Among them, three encouraging compounds did not cause any significant cytotoxicity towards Vero cells but showed good to moderate inhibition of DENV2.
Synthesis, Characterization, in silico DFT, Molecular docking, ADMET Profiling Studies and Toxicity Predictions of Ag(I) Complex Derived from 4‐Aminoacetophenone
Authors: Kyhoiesh Hussein Ali Kadhim , Hassan Haider M. 
Published: January 2024

AbstractThe reaction of the synthesized (E)‐1‐(4‐((2,4‐dihydroxy‐6‐methylphenyl)diazenyl)phenyl)ethan‐1‐one, (DMPDE) ligand with Ag(I) ion at room temperature resulted in the formation of the complex; [Ag(DMPDE)(H2O)2]. 1H NMR, 13C NMR, FTIR, UV‐Vis, mass spectra, elemental analyses, thermal analysis (TGA/DTA), and molar conductance measurements were done to elucidate the structure of synthetic compounds. The results revealed an interesting geometrical variation; tetrahedral for Ag(I) complex. FT‐IR spectra demonstrated that the ligand (DMPDE) under investigation behaves as a bidentate ligand (N,O) through the nitrogen atom of the azo group which is the farthest of the acetophenone moiety and oxygen phenolic for benzene moiety and forms a stable five‐membered chelating ring. The electronic structure, molecular electrostatic potential (MEP) and quantum chemical calculations of the newly synthesized compounds are investigated theoretically at the DFT/B3LYP level of theory. Additionally, the ligand (DMPDE) and Ag(I) complex were screened against the growth of pathogenic bacteria [Actinomycosis (G+), E. Escherichia Coli (G−)] and fungi (Penicillium spp.) compared with the reference antibiotics, Chloramphenicol and Nystatin. Furthermore, 1,1‐diphenyl‐2‐picrylhydrazyl (DPPH) was used to evaluate the antioxidant activities of the ligand and its complex, which showed they both possess significant antioxidant properties in comparison with L‐ascorbic acid (Vit. C) as standard. Based on docking studies, (DMPDE) and Ag(I) complex demonstrated a greater affinity for (PDB ID: 3T88), which corresponds to Escherichia coli protein (−6.7818 kcal/mol) and (−6.7928 kcal/mol), respectively. Interestingly, the most active Ag(I) complex inside the active site of cervical cancer receptor (PDB ID: 4XR8) demonstrated a higher binding energy (−6.2631 kcal/mol) than free ligand (−5.8561 kcal/mol). In silico, ADMET displayed that compounds obey the Lipinski rule and the “Veber's rule. Consequently, is likely to exhibit oral bioavailability with good LD50 and a safety profile that includes non‐cytotoxicity, non‐immunotoxicity, and non‐skin sensitization. Finally, the compounds synthesized showed significant anticancer activity in human cervical cancer cell lines HeLa and SiHa compared with positive controls (cisplatin) and normal human hepatic cells (WRL‐68). In the present study, all tested cancer cell lines showed promising activity against Ag(I) complex, whose IC50 value ranged from (61.02 to 71.09) μg/mL.
The effect of mindfulness‐based interventions on biomarkers in cancer patients and survivors: A systematic review
Authors: Matiz Alessio , Scaggiante Bruna , Conversano Ciro , Gemignani Angelo , Pascoletti Gaetano , Fabbro Franco , Crescentini Cristiano 
Published: January 2024

AbstractVarious reviews and meta‐analyses have shown the positive effects of mindfulness‐based interventions (MBIs) on the mental health of cancer patients and survivors. Some studies have also investigated the impact of MBIs on physiological markers of health in oncology, but a systematic review has not been conducted in this field. The current paper aims to fill this gap in the literature. Following preferred reporting items for systematic reviews and meta‐analyses 2020 guidelines, data were obtained from the databases of Pubmed, Scopus, Web of Science in May 2022. Twenty‐five studies were included. Globally, 35 biomarkers were employed in these studies and were categorized 8 groups (cortisol; blood pressure (BP), heart rate, and respiratory rate; C‐reactive protein; telomere length and telomerase activity (TA); genetic signature; cytokines and hormones; leucocyte activation; leucocyte count and cell subpopulation analysis). In seven of these categories of biomarkers, positive effects of MBIs were observed. The most promising results were obtained for cortisol, BP, TA and pro‐inflammatory gene expression. However, the generally low number of studies per single biomarker limits the possibility to draw reliable conclusions. The present review presents a comprehensive state‐of‐the‐art for MBIs in oncology on biomarkers, confirming MBIs' potential for improving physiological health in cancer patients and survivors besides those already shown in literature on psychological well‐being.
Intervention‐Free Graphitization of Carbon Microspheres from a Non‐Graphitizing Polymer at Low Temperature: Nanopores as Dynamic Nanoreactors
Authors: Afzalalghom Aliyeh , Beitollahi Ali , Mirkazemi Seyed Mohammad , Maleki Mahdi , Sarpoolaky Hossein 
Published: January 2024

AbstractGraphitizability of organic precursors is the topic of numerous investigations due to the wide applications of graphitic materials in the industry and emerging technologies of supercapacitors, batteries, etc. Most polymers, such as polydivinyl benzene (PDVB) are classified as non‐graphitizings that do not convert to Graphite even after heating to 3000℃. Here, for the first time, the development of graphitic structure in the hierarchal porous sulfonated‐PDVB microspheres without employing specific equipment or additives like metal catalysts, organic ingredients, or graphite particles, at 1100°C is reported. The abnormal additive‐free graphitic structure formation is confirmed by Raman spectroscopy (ID/IG = 0.87), high‐resolution transmission electron microscopy (HRTEM), and selected area diffraction patterns (SAED), as well as x‐ray diffraction patterns (XRD), while preservation of aromatic compounds from the carbonization is detected by Fourier transform infrared (FTIR) analysis. Polymer evolution from room temperature to 1100°C is also studied by FTIR, Raman spectroscopy, and XRD techniques. Based on the obtained results, it is suggested that the hierarchal and complicated ink‐bottle pore network with a high surface area besides super micropores in the sulfonated‐PDVB microspheres has served as nano‐sized reaction media. These pores, hereafter referred as “dynamic nanoreactors”, are expected to have confined the in‐situ produced thermal decomposition products containing broken bond benzene rings, while changing dimensionally and structurally during the designed carbonization regime. This confinement has led to the benzene rings fusion at 250°C, a remarkable extension of them at 450°C, their growth to graphene sheets at 900°C and finally, the stacking of curved graphene layers at 1100°C. The results of this research put stress on the capability of nanopores as nanoreactors to facilitate reactions of decomposition products at low temperatures and ambient pressures to form stacked layers of graphene; A transformation that normally requires catalysts and very high pressures for only specific polyaromatic hydrocarbons.
Promoting Ruddlesden–Popper Perovskite Formation by Tailoring Spacer Intramolecular Interaction for Efficient and Stable Solar Cells
Authors: Dong Xue , Li Yiqun , Wang Xiaobo , Zhou Yipeng , Zhao Yuzhen , Song Wenqi , Xu Shudong , Wang Fangmin , Ran Chenxin , Song Lin , Miao Zongcheng 
Published: January 2024

AbstractLow‐dimensional Ruddlesden–Popper phase (LDRP) perovskites are widely studied in the field of photovoltaics due to their tunable energy‐band properties, enhanced photostability, and improved environmental stability compared to the 3D perovskites. However, the insulating spacers with weak intramolecular interaction used in LDRP materials limit the out‐of‐plane charge transport, leading to poor device performance of LDRP perovskite solar cells (PSCs). Here, a functional ligand, 3‐guanidinopropanoic acid (GPA), which is capable of forming strong intramolecular hydrogen bonds through the carboxylic acid group, is employed as an organic spacer for LDRP PSCs. Owing to the strong interaction between GPA molecules, high‐quality LDRP (GPA)2(MA)n‐1PbnI3n+1 film with promoted formation of n = 5 phase, improved crystallinity, preferential vertical growth orientations, reduced trap‐state density, and prolonged carrier lifetime is achieved using GPAI as the dimensionality regulator compared to butylamine hydroiodide (BAI). As a result, GPA‐based LDRP PSC exhibits a champion power conversion efficiency of 18.16% that is much superior to the BA‐based LDRP PSC (15.43%). Importantly, the optimized GPA‐based LDRP PSCs without encapsulation show enhanced illumination, thermal, storage, and humidity stability compared to BA‐based ones. This work provides new insights into producing high n value LDRP films and their efficient and stable PSCs.
A novel empirical model for vertical profiles of downburst horizontal wind speed
Authors: Dang Huixue , Xing Guohua , Wang Hailong , Harmanto Dani , Yao Weigang 
Published: January 2024

AbstractThis study proposes an empirical model for preliminary wind‐resist design of downburst flow. Existing empirical models were compared with field data and found to underpredict horizontal wind speed below the height corresponding to the maximum radial velocity, due to the neglect of viscous effects and the evolution of vertical wind profiles along radial direction. To address these deficiencies, semi‐empirical piecewise functions including wall shear effects in the local turbulent boundary layer and interpolation functions were proposed to improve the accuracy of existing models. The wind profile based on Coles' theory was found to agree well with field data, with the parabola interpolation function being the most desirable. Using the proposed method, the vertical profile of horizontal wind speed at different local radial locations can be predicted for wind resist design given the inlet wind speed of the downburst flow. Overall, this model improves upon existing empirical models and allows for more accurate wind‐resist design.