bluuebunny/crossref_metadata_2025_split huggingface dataset:
Verbenone‐based push–pull chromophores with giant first hyperpolarizabilities: A new structure–property correlation study
Authors: Sun Hejing 
Published: September 2023

AbstractNovel chromophores Ch1–8 based verbenone bridge with various strong donors and acceptors were designed for applications in nonlinear optics, and the nonlinear optical (NLO) properties of those verbenone‐type chromophores were systematically investigated using the bond length alteration (BLA) theory, two states model (TSM) and sum‐over‐states (SOS) model. The results show that several verbenone‐based chromophores possess remarkably large molecular second‐order hyperpolarizabilities, which is due to its electron distribution close to the cyanine limit, the appropriate strength of acceptor, rather large change in dipole moment and low excitation energy. Computed hyperpolarizability (βtot) of Ch6 also approach an outstanding 2922 × 10−30 esu in TFE. The hyperpolarizability density analyses and two states model (TSM) were carried out to make a further insight into the origination of molecular nonlinearity of this unique system, suggesting that tuning structure of acceptor and polarity of the medium have great influence on the second‐order nonlinear optical properties. More importantly, chromophores Ch1–Ch8 exhibited distinct features in two‐dimensional second order NLO responses, and the strong electro‐optical Pockels effect and optical rectification responses. The excellent electronic sum frequency generations (SFG) and difference frequency generations (DFG) effect are observed in these verbenone‐type chromophores. These chromophores have a possibility to be appealing second‐order nonlinear optical (NLO) materials, data storage materials and DSSCs materials from the standpoint of large β values, high LHE, and excellent two‐dimensional second order NLO responses.
Assessing the drivers of (non)conventional energy portfolios in the South Asian economies: The role of technological innovation and human development
Authors: Onifade Stephen Taiwo , Gyamfi Bright Akwasi , Alola Andrew Adewale , Haouas Ilham 
Published: September 2023

AbstractEnergy is a vital component of economic development process, but part of the energy system including production and consumption of non‐renewable energy sources largely constitute environment setback. Interestingly, this research contributes to the growing debate on understanding the factors contributing to energy consumption portfolios using the case of five major South Asian economies including Bangladesh, India, Nepal, Sri Lanka, and Pakistan from 1990 to 2018. Crucial factors like trade flow, human development index, technological innovations, and urbanization were controlled for while examining the roles of economic expansion on the disaggregated energy consumption portfolios (renewable and non‐renewable energy sources) of these countries. The empirical dissection revealed that economic growth and the duo of trade and innovation are inimical to environmental sustainability as they trigger nonrenewable energy consumption while suppressing cleaner energy usage in the South Asian bloc. Urbanization on the other hand shows significant simultaneous positive impacts on the consumption of both renewables and nonrenewable energy, but its impacts are more pronounced on the latter than the former. Lastly, the study posits that human development and urbanization are major drivers of clean energy among the countries. Thus, strategic investment plans for human development enhancements and greener urban infrastructures are recommended for environmental sustainability goals in the region.
Fe3O4@Zeolite‐Y Functionalized with N‐Methylimidazolium Ionic Liquid: Design and Performance as a New Recyclable and Magnetically Nanocatalyst in the Three‐Component Synthesis of N‐Heterocyclic‐1,3‐thiazolidinones
Authors: Kalhor Mehdi , Nozare Pouria , Vessally Esmail , Mohammadi Bagher 
Published: September 2023

AbstractIn this research, first, nanoporous zeolite‐NaY was functionalized with 3‐chloropropyltriethoxysilane (organic linker) and then N‐methylimidazole group. Then magnetic nanoparticles (Fe3O4) under ultrasonic energy conditions on the surface and internal pores of zeolite‐Y (1‐MeIm IL@ZY‐Fe3O4) were formed. The identification, confirmation of the structure and morphology of the prepared magnetic nanohybrid was done by using FTIR, FESEM, TEM, EDX, TGA, XRD, VSM and BET instrumental techniques. Next, its catalytic performance in the synthesis of a number of 3‐benzimidazolyl (or benzothiazolyl)‐1,3‐thiazolidin‐4‐one derivatives was investigated through the three‐component condensation reaction of various aromatic aldehydes, 2‐aminobenzimidazole or 2‐aminobenzothiazole, and thioglycolic acid in EtOH at room temperature. The results of the experiments show that the presence of magnetic nanoparticles (Fe3O4) inside the pores of zeolite functionalized with ionic liquid not only causes easy and quick separation of the nanocatalyst by an external magnetic field but also can be effective in catalyzing the reaction as a Lewis acid.
Effect of Zn Doping on Antibacterial Efficacy of CuO Nanostructures
Authors: Bhosale Sneha R. , Bhosale Rakhee R. , Moyo Alfredi A. , Shinde Sachin B. , Yadav Trupti B. , Dhavale Rushikesh P. , Chalapathi Uppala , Patil Deepak R. , Anbhule Prashant V. 
Published: September 2023

AbstractBacterial diseases are causing major health issues across the world. Recent research has revealed that the metal ion discharge of nanomaterials is extremely effective at eradicating bacterial outbreaks and resistance. Reactive oxygen species (ROS) for antibacterial functions have been produced using nanomaterials with high specific surface area, complex structural framework, and spectral properties. In this study, we thoroughly investigated the impact of Zn dopants on copper oxide (CuO) nanostructures and their nanomaterial‐based antibacterial processes. The method of production includes the formation of CuO and Zn‐doped CuO nanostructures via chemical coprecipitation. By using several characterization techniques, the as‐synthesized nanostructures were confirmed. Based on their specific surface area and surface‐active site, the different antibacterial activities of these dopants vary the antibacterial action. The antibacterial activity was evaluated using the agar well diffusion method. A significant antibacterial action was observed in the samples. In the pharmaceutical and food sectors, this CuO and its combined dopants can be a substitute for synthetic antibacterial agents.
A Novel Heterogeneous Copper Catalyst Immobilized on Polydopamine‐Coated Magnetite for Click Reaction
Authors: Kwak Soo‐Jung , Oh Sang‐Sun , Ahn Yong‐Hyun , Kim Seung‐Hoi 
Published: September 2023

AbstractA novel catalyst has been afforded by immobilizing Cu(OAc)2 salt to polydopamine‐coated magnetite (Fe3O4). The catalytic platform (Fe3O4@PDA@Cu) was fully characterized by Fourier transform infrared, Energy‐dispersive X‐ray, Scanning Electron Microscopy, and Thermogravimetric Analysis. The catalytic activity of the Fe3O4@PDA@Cu nanocatalyst was investigated in a green and effective synthesis of click reaction by applying three‐component reactions of azide, alkyne, and benzyl surrogates in water, providing the corresponding 1,2,3‐triazoles in high yield. Furthermore, the present nanocatalyst could be easily separated by an external magnet and reused several times without considerable reduction of its catalytic efficiency. Operational simplicity, environmental friendliness, economical processing, and easy workup are the features of the present protocol.
Enhanced Stability and Highly Bright Electroluminescence of AgInZnS/CdS/ZnS Quantum Dots through Complete Isolation of Core and Shell via a CdS Interlayer
Authors: Kwon Hyo‐Geun , Lee Taesoo , Kim Kihyo , Kim Do‐Hyun , Seo Haewoon , Kwon O‐Pil , Kwak Jeonghun , Kim Sang‐Wook 
Published: September 2023

AbstractAn approach for synthesizing AgInZnS/CdS/ZnS core–shell–shell quantum dots (QDs) that demonstrate exceptional stability and electroluminescence (EL) performance is introduced. This approach involves incorporating a cadmium sulfide (CdS) interlayer between an AgInZnS (AIZS) core and a zinc sulfide (ZnS) shell to prevent the diffusion of Zn ions into the AIZS core and the cation exchange at the core–shell interface. Consequently, a uniform and thick ZnS shell, with a thickness of 2.9 nm, is formed, which significantly enhances the stability and increases the photoluminescence quantum yield (87.5%) of the QDs. The potential for AIZS/CdS/ZnS QDs in electroluminescent devices is evaluated, and an external quantum efficiency of 9.6% in the 645 nm is achieved. These findings highlight the importance of uniform and thick ZnS shells in improving the stability and EL performance of QDs.
A Non‐π‐Conjugated Molecular Crystal with Balanced Second‐Harmonic Generation, Bandgap, and Birefringence
Authors: Zhou Yang , He Nan , Lin Zheshuai , Shang Xiaoying , Chen Xueyuan , Li Yanqiang , Huang Weiqi , Hong Maochun , Zhao Sangen , Luo Junhua 
Published: September 2023

AbstractTraditional nonlinear optical (NLO) crystals are exclusively limited to ionic crystals with π‐conjugated groups and it is a great challenge to achieve a subtle balance between second‐harmonic generation, bandgap, and birefringence for them, especially in the deep‐UV spectrum region (Eg > 6.20 eV). Herein, a non‐π‐conjugated molecular crystal, NH3BH3, which realizes such balance with a large second‐harmonic generation response (2.0 × KH2PO4 at 1064 nm, and 0.45 × β‐BaB2O4 at 532 nm), deep‐UV transparency (Eg > 6.53 eV), and moderate birefringence (Δn = 0.056@550 nm) is reported. As a result, NH3BH3 exhibits a large quality factor of 0.32, which is evidently larger than those of non‐π‐conjugated sulfate and phosphate ionic crystals. Using an unpolished NH3BH3 crystal, effective second‐harmonic generation outputs are observed at different wavelengths. These attributes indicate that NH3BH3 is a promising candidate for deep‐UV NLO applications. This work opens up a new door for developing high‐performance deep‐UV NLO crystals.
A‐D‐A Type Nonfullerene Acceptors Synthesized by Core Segmentation and Isomerization for Realizing Organic Solar Cells with Low Nonradiative Energy Loss
Authors: Zhu Jintao , Qin Zixuan , Lan Ai , Jiang Shanshan , Mou Jiayou , Ren Yong , Do Hainam , Chen Zhi‐Kuan , Chen Fei 
Published: September 2023

AbstractReducing non‐radiative recombination energy loss (ΔEnonrad) in organic solar cells (OSCs) has been considered an effective method to improve device efficiency. In this study, the backbone of PTBTT‐4F/4Cl is divided into D1‐D2‐D3 segments and reconstructed. The isomerized TPBTT‐4F/4Cl obtains stronger intramolecular charge transfer (ICT), thus leading to elevated highest occupied molecular orbital (HOMO) energy level and reduced bandgap (Eg). According to ELoss = Eg–qVOC, the reduced Eg and enhanced open circuit voltage (VOC) result in lower ELoss, indicating that ELoss has been effectively suppressed in the TPBTT‐4F/4Cl based devices. Furthermore, compared to PTBTT derivatives, the isomeric TPBTT derivatives exhibit more planar molecular structure and closer intermolecular stacking, thus affording higher crystallinity of the neat films. Therefore, the reduced energy disorder and corresponding lower Urbach energy (Eu) of the TPBTT‐4F/4Cl blend films lead to low ELoss and high charge‐carrier mobility of the devices. As a result, benefitting from synergetic control of molecular stacking and energetic offsets, a maximum power conversion efficiency (PCE) of 15.72% is realized from TPBTT‐4F based devices, along with a reduced ΔEnonrad of 0.276 eV. This work demonstrates a rational method of suppressing VOC loss and improving the device performance through molecular design engineering by core segmentation and isomerization.
Single Ru Sites on Covalent Organic Framework‐Coated Carbon Nanotubes for Highly Efficient Electrocatalytic Hydrogen Evolution
Authors: Sun Xuzhuo , Hu Yanping , Fu Yuying , Yang Jing , Song Dengmeng , Li Bo , Xu Wenhua , Wang Ning 
Published: September 2023

AbstractCovalent organic frameworks (COFs) with precisely controllable structures and highly ordered porosity possess great potential as electrocatalysts for hydrogen evolution reaction (HER). However, the catalytic performance of pristine COFs is limited by the poor active sites and low electron transfer. Herein, to address these issues, the conductive carbon nanotubes (CNTs) are coated by a defined structure RuBpy(H2O)(OH)Cl2 in bipyridine‐based COF (TpBpy). And this composite with single site Ru incorporated can be used as HER electrocatalyst in alkaline conditions. A series of crucial issues are carefully discussed through experiments and density functional theory (DFT) calculations, such as the coordination structure of the atomically dispersion Ru ions, the catalytic mechanism of the embedded catalytic site, and the effect of COF and CNTs on the electrocatalytic properties. According to DFT calculations, the embedded single sites Ru act as catalytic sites for H2 generation. Benefitting from increasing the catalyst conductivity and the charge transfer, the as‐prepared c‐CNT‐0.68@TpBpy‐Ru shows an excellent HER overpotential of 112 mV at 10 mA cm−2 under alkaline conditions as well as an excellent durability up to 12 h, which is superior to that of most of the reported COFs electrocatalysts in alkaline solution.
Exploratory study of existing research on software requirements prioritization: A systematic literature review
Authors: Yaseen Muhammad 
Published: September 2023

AbstractRequirements prioritization is giving priority to software requirements on the basis of its importance. The current research paper addresses the importance and limitations of existing research on requirements prioritization. A lot of requirements prioritization techniques are presented by authors, but these techniques have certain limitations. Not all techniques are either applied or suitable to prioritize all types of requirements. Similarly, in these techniques, only few are scalable for large size requirements. The objective of the current research is to identify all possible software requirements prioritization techniques and to show the suitability of these techniques to prioritize different types and sizes of requirements. To achieve research objectives, a systematic literature review (SLR) is carried out. In conducting SLR, planned protocol is designed, which include all the necessary steps necessary for SLR process. As a result of SLR, 60 primary studies were selected for data extraction as a result of SLR. Outcome of SLR shows that not all techniques are scalable to prioritize any size requirements. Also, there are few techniques found that are either applied on all types of requirements or not suitable to prioritize all types of requirements as these techniques are specifically designed for particular types of requirements.
Serum/Faecal S100A12, CRP and lactoferrin can be used to distinguish ınfectious and non‐ınfectious canine diarrhoea
Authors: Maden Mehmet , Gülersoy Erdem 
Published: September 2023

AbstractObjectivesThis study aimed to evaluate the diagnostic efficacies of selected inflammatory and intestinal biomarkers in cases of infectious and non‐infectious diarrhoea in dogs.MethodsA total of 60 dogs, 12 healthy (Control Group) and 48 with diarrhoea were used. Viral, Bacterial, Parasitic (infectious) and Nutritional diarrhoea (non‐infectious) subgroups (n: 12) were formed according to the aetiology, on the basis of clinical and laboratory examinations. Selected inflammatory and intestinal biomarkers (Calgranulin, S100A12; Lactoferrin, LCTF; C‐reactive protein, CRP) were measured both in serum and faecal samples.ResultsCompared to the Control and Nutritional Diarrhoea groups, the infectious diarrhoea groups had higher serum S100A12, LCTF, CRP, blood urea nitrogen, creatinine (CR), alanine transaminase and alkaline phosphatase, and lower glucose (GLU), sodium (Na) and potassium (K) concentrations (p < 0.05); Viral and Parasitic Diarrhoea groups had lower serum albumin (ALB) and total protein (TP) concentrations (p < 0.05). Faecal S100A12, LCTF and CRP concentrations were higher in infectious diarrhoea groups compared to the Control and Nutritional Diarrhoea groups (p < 0.05). Faecal LCTF and CRP concentrations were higher in the Bacterial Diarrhoea group than in the Viral and Parasitic Diarrhoea groups (p < 0.05).Clinical significanceIt was determined that serum (area under curve, AUC: 0.842 and 0.956) and faecal (AUC: 0.975 and 0.786) S100A12 and CRP concentrations in viral diarrhoea; serum (AUC: 0.956) and faecal (AUC: 0.992) LCTF concentrations in bacterial diarrhoea have diagnostic values in the diagnosis of the presence of intestinal inflammation and damage and can be used in the differential diagnosis of infectious and non‐infectious diarrhoea.
Precise description of medium-induced emissions
Authors: Isaksen Johannes Hamre , Tywoniuk Konrad 
Published: September 2023

Abstract
We study jet fragmentation via final-state parton splittings in the medium. These processes are usually calculated theoretically by invoking the large-Nc limit. In this paper we perform the first computation of a 1 → 2 parton splitting in a thermal medium at finite numbers of colors Nc, for arbitrary momentum-sharing fraction z and with full transverse dynamics. We show how the problem can be transformed into a system of coupled Schrödinger equations, that we solve numerically. The novel numerical results are used to estimate the accuracy of several widely used approximations. We check the error introduced while going from finite Nc (i.e. Nc = 3) to the large-Nc limit, which we find to be small. For unbalanced splittings, e.g. when z → 0, only one of the partons is affected by transverse momentum exchanges with the medium. The emission process then separates into a term responsible for the 1 → 2 splitting and the subsequent independent broadening of the daughter partons. This is also referred to as the factorizable term. For finite z, further contributions arise that are responsible for the coherent color dynamics of the two-parton system, and these are referred to as non-factorizable terms. These were argued to be small for soft (unbalanced) splittings and for large media. In this work we therefore determine the accuracy of keeping only the factorizable term of the large-Nc solution. We find that the error is insignificant at a small splitting fraction z ~ 0, but can be sizable in a more balanced splitting with z ~ 0.5. Finally, we also examine the eikonal approximation, which amounts to approximating the partons’ paths through the medium as straight lines. We find that it is associated with a substantial error for the parameter values we explored in this work.
Energetics and dynamics of the proton shuttle of carbonic anhydrase II
Authors: Raum Heiner N. , Fisher Suzanne Zoë , Weininger Ulrich 
Published: September 2023

AbstractHuman carbonic anhydrase II catalyzes the reversible reaction of carbon dioxide and water to form bicarbonate and a proton. His64-mediated proton shuttling between the active site and the bulk solvent is rate limiting. Here we investigate the protonation behavior of His64 as well as its structural and dynamic features in a pH dependent way. We derive two pKa values for His64, 6.25 and 7.60, that we were able to assign to its inward and outward conformation. Furthermore, we show that His64 exists in both conformations equally, independent of pH. Both conformations display an equal distribution of their two neutral tautomeric states. The life time of each conformation is short and both states display high flexibility within their orientation. Therefore, His64 is never static, but rather poised to change conformation. These findings support an energetic, dynamic and solution ensemble-based framework for the high enzymatic activity of human carbonic anhydrase II.
Compairing Categories of Lubin–Tate $$(\varphi _L,\Gamma _L)$$-Modules
Authors: Schneider Peter , Venjakob Otmar 
Published: September 2023

AbstractIn the Lubin–Tate setting we compare different categories of $$(\varphi _L,\Gamma )$$

(

φ
L

,
Γ
)

-modules over various perfect or imperfect coefficient rings. Moreover, we study their associated Herr-complexes. Finally, we show that a Lubin Tate extension gives rise to a weakly decompleting, but not decompleting tower in the sense of Kedlaya and Liu.
Engineering natural isolates of Saccharomyces cerevisiae for consolidated bioprocessing of cellulosic feedstocks
Authors: Minnaar Letitia , den Haan Riaan 
Published: September 2023

Abstract
Saccharomyces cerevisiae has gained much attention as a potential host for cellulosic bioethanol production using consolidated bioprocessing (CBP) methodologies, due to its high-ethanol-producing titres, heterologous protein production capabilities, and tolerance to various industry-relevant stresses. Since the secretion levels of heterologous proteins are generally low in domesticated strains of S. cerevisiae, natural isolates may offer a more diverse genetic background for improved heterologous protein secretion, while also displaying greater robustness to process stresses. In this study, the potential of natural and industrial S. cerevisiae strains to secrete a core set of cellulases (CBH1, CBH2, EG2, and BGL1), encoded by genes integrated using CRISPR/Cas9 tools, was evaluated. High levels of heterologous protein production were associated with a reduced maximal growth rate and with slight changes in overall strain robustness, compared to the parental strains. The natural isolate derivatives YI13_BECC and YI59_BECC displayed superior secretion capacity for the heterologous cellulases at high incubation temperature and in the presence of acetic acid, respectively, compared to the reference industrial strain MH1000_BECC. These strains also exhibited multi-tolerance to several fermentation-associated and secretion stresses. Cultivation of the strains on crystalline cellulose in oxygen-limited conditions yielded ethanol concentrations in the range of 4–4.5 g/L, representing 35–40% of the theoretical maximum ethanol yield after 120 h, without the addition of exogenous enzymes. This study therefore highlights the potential of these natural isolates to be used as chassis organisms in CBP bioethanol production.

Key points
• Process-related fermentation stresses influence heterologous protein production.
• Transformants produced up to 4.5 g/L ethanol, ~ 40% of the theoretical yield in CBP.
• CRISPR/Cas9 was feasible for integrating genes in natural S. cerevisiae isolates.