bluuebunny/crossref_metadata_2025_split huggingface dataset:
Substituted Benzalacetophenone Molecules: A Computational Investigation of Structural, PED & Non‐Linear Optical Properties
Authors: Mughal Ehsan Ullah , Naeem Nafeesa , Kausar Samia , Al‐Rooqi Munirah M. , Jassas Rabab S. , Sadiq Amina , Altaf Ataf Ali , Obaid Rami J. , Ahmed Saleh A. 
Published: June 2023

AbstractThis protocol presents a complete theoretical study on the substituted benzalacetophenone molecules. In this study, eighteen chalcone derivatives1–18were evaluated with respect to their first‐ and second‐order hyperpolarizability parameters. For this purpose, the molecular geometries of1–18were optimized using set 631 g (d,p) and hybrid functional B3LYP. Spectroscopic characterizations for1–18were executed through the calculations of IR, UV‐Vis,1H NMR and13C NMR spectra. The quantum chemical parameters such as chemical potential, chemical hardness, electronegativity and electrophilicity indexes were obtained using the frontier molecular orbital (FMO) energies. The potential energy distribution (PED) analysis was used to provide a detailed assignment of vibrational bands. Important contributions to electronic absorption bands from FMOs were also evaluated. The distribution of FMOs to the whole molecule was investigated to determine the nature of electronic charge transfers in the target structures. The static and dynamic first‐ and second‐order hyperpolarizability parameters for1–18were calculated by using CAM‐B3LYP/6‐31++G(d,p). The static β and γ were calculated at the ranges of 1.348–2.967×10−29 esu and 82.50–136.2×10−36 esu. This wide range of β and γ values indicates that chalcone derivatives with rational substitution may be promising candidates for first‐ and second‐order NLO applications. The findings of this study contribute to the understanding of the relationships between molecular structure and non‐linear optical properties, thus paving the way for the design of new materials with improved non‐linear optical properties.
Facile Selective Acetylation of Primary Alcohols Using Ethyl Acetate in Acidic Medium
Authors: Ferreira Pereira da Silva Igor , Cavalcante dos Santos Giló Larissa , Campos Reis Analú , Raimundo da Rocha Jéssica , de Oliveira Adeildo Junior , Fonseca Goulart Henrique , Barbosa Bernardo Vanderson , Euzébio Goulart Santana Antônio 
Published: June 2023

AbstractEsters are demanded in a varied range of human industries and, although the classical methods for their production have been known since the late 19th century, the search for improved and sustainable protocols to prepare this class of compounds is yet invaluable. An efficient, fast and straightforward method has been stablished, using TsOH and EtOAc for the acetylation of primary alcohols, with yields ranging from 81 to 98 %, depending on the groups near the hydroxyl group. A slight variation of the protocol might also be applied to secondary alcohols with moderate to high yields (65 to 91 %). Finally, the methodology can be used to selectively acetylate primary and secondary alcohols in the presence of tertiary or phenolic hydroxyl groups.
Unveiling Superior Capacitive Behaviors of One‐Pot Molten Salt‐Engineered B, N Co‐Doped Porous Carbon Sheets
Authors: Liu Huichao , Zhu Sheng , Zhang Yu , Song Hua , Zhang Ying , Chang Yunzhen , Hou Wenjing , Han Gaoyi 
Published: June 2023

AbstractHeteroatom‐doped porous carbon materials with distinctive surface properties and capacitive behavior have been accepted as promising candidates for supercapacitor electrodes. Currently, the researches mainly focus on developing facile synthetic method and unveiling the structure‐activity relationship to further elevate their capacitive performance. Here, the B, N co‐doped porous carbon sheet (BN‐PCS) is constructed by one‐pot pyrolysis of agar in KCl/KHCO3 molten salt system. In this process, the urea acts as directing agent to guide the formation of 2D sheet morphology, and the decomposition of KHCO3 and boric acid creates rich micro‐ and mesopores in the carbon framework. The specific capacitance of optimized BN‐PCS reaches 361.1 F g−1 at a current density of 0.5 A g−1 in an aqueous KOH electrolyte. Impressively, the fabricated symmetrical supercapacitor affords a maximum energy density of 43.5 Wh kg−1 at the power density of 375.0 W kg−1 in 1.0 mol L−1 TEABF4/AN electrolyte. It also achieves excellent long‐term stability with capacitance retention of 91.1% and Columbic efficiency of 100% over 10 000 cycles. This study indicates one‐pot molten salt method is effective in engineering advanced carbon materials for high‐performance energy storage devices.
LiMgPO4‐Coating‐Induced Phosphate Shell and Bulk Mg‐Doping Enables Stable Ultra‐High‐Voltage Cycling of LiCoO2 Cathode
Authors: Zhong Jiajie , Zhao Wenguang , Zhang Minghao , Yin Zu‐Wei , Zhuo Zengqing , Zhang Shaojian , Zhang Mingjian , Pan Feng , Zhang Bingkai , Lin Zhan 
Published: June 2023

AbstractStable cycling of LiCoO2 (LCO) cathode at high voltage is extremely challenging due to the notable structural instability in deeply delithiated states. Here, using the sol–gel coating method, LCO materials (LMP‐LCO) are obtained with bulk Mg‐doping and surface LiMgPO4/Li3PO4 (LMP/LPO) coating. The experimental results suggest that the simultaneous modification in the bulk and at the surface is demonstrated to be highly effective in improving the high‐voltage performance of LCO. LMP‐LCO cathodes deliver 149.8 mAh g−1@4.60 V and 146.1 mAh g−1@4.65 V after 200 cycles at 1 C. For higher cut‐off voltages, 4.70 and 4.80 V, LMP‐LCO cathodes still achieve 144.9 mAh g−1 after 150 cycles and 136.8 mAh g−1 after 100 cycles at 1 C, respectively. Bulk Mg‐dopants enhance the ionicity of CoO bond by tailoring the band centers of Co 3d and O 2p, promoting stable redox on O2−, and thus enhancing stable cycling at high cut‐off voltages. Meanwhile, LMP/LPO surface coating suppresses detrimental surface side reactions while allowing facile Li‐ion diffusion. The mechanism of high‐voltage cycling stability is investigated by combining experimental characterizations and theoretical calculations. This study proposes a strategy of surface‐to‐bulk simultaneous modification to achieve superior structural stability at high voltages.
An Intelligent Vascular Disrupting Dendritic Nanodevice Incorporating Copper Sulfide Nanoparticles for Immune Modulation‐Mediated Combination Tumor Therapy
Authors: Zhang Yiming , Ouyang Zhijun , Zhan Mengsi , Yang Rui , Gao Yue , Li Lulu , Guo Rui , Shi Xiangyang , Cao Xueyan 
Published: June 2023

AbstractDevelopment of intelligent nanoplatforms that can simultaneously target multiple factors associated with tumor growth and metastasis remains an extreme challenge. Here, an intelligent dendritic nanodevice incorporating both copper sulfide nanoparticles (CuS NPs) and 5,6‐dimethylxanthenone‐4‐acetic acid (DMXAA, a vascular disrupting agent) within the dendrimer internal cavities and surface modified with a targeting agent LyP‐1 peptide is reported. The resulting generation 5 (G5) dendrimer‐based nanodevice, known as G5‐PEG‐LyP‐1‐CuS‐DMXAA NPs (GLCD NPs), possess good colloidal stability, pH‐sensitive drug release kinetics, and high photothermal conversion efficiency (59.3%). These functional GLCD NPs exert a LyP‐1‐targeted killing effect on breast tumors by combining CuS‐mediated photothermal therapy (PTT) and DMXAA‐induced vascular disruption, while also triggering antitumor immune responses through PTT‐induced immunogenic cell death and DMXAA‐mediated immune regulation via M1 polarization of tumor‐associated macrophages and dendritic cell maturation. In addition, with the LyP‐1‐mediated proapoptotic activity, the GLCD NPs can specifically kill tumor lymphatic endothelial cells. The simultaneous disruption of tumor blood vessels and lymphatic vessels cuts off the two main pathways of tumor metastasis, which plays a two‐pronged role in inhibiting lung metastasis of the breast cancer model. Thus, the developed GLCD NPs represent an advanced intelligent nanoformulation for immune modulation‐mediated combination tumor therapy with potential for clinical translations.
Thickness‐Dependent Superconductivity in a Layered Electride on Silicon
Authors: Averyanov Dmitry V. , Sokolov Ivan S. , Parfenov Oleg E. , Taldenkov Alexander N. , Karateev Igor A. , Kondratev Oleg A. , Tokmachev Andrey M. , Storchak Vyacheslav G. 
Published: June 2023

AbstractLayered materials exhibit a plethora of fascinating properties. The challenge is to make the materials into epitaxial films, preferably integrated with mature technological platforms to facilitate their potential applications. Progress in this direction can establish the film thickness as a valuable parameter to control various phenomena, superconductivity in particular. Here, a synthetic route to epitaxial films of SrAlSi, a layered superconducting electride, on silicon is designed. A set of films ranging in thickness is synthesized employing a silicene‐based template. Their structure and superconductivity are explored by a combination of techniques. Two regimes of TC dependence on the film thickness are identified, the coherence length being the crossover parameter. The results can be extended to syntheses of other honeycomb‐lattice ternary compounds on Si or Ge exhibiting superconducting, magnetic, and other properties.
Electrocatalytic Mechanism of Defect in Spinels for Water and Organics Oxidation
Authors: Liu Zhijuan , Kong Zhijie , Cui Shasha , Liu Luyu , Wang Fen , Wang Yanyong , Wang Shuangyin , Zang Shuang‐quan 
Published: June 2023

AbstractSpinels display promising electrocatalytic ability for oxygen evolution reaction (OER) and organics oxidation reaction because of flexible structure, tunable component, and multifold valence. Unfortunately, limited exposure of active sites, poor electronic conductivity, and low intrinsic ability make the electrocatalytic performance of spinels unsatisfactory. Defect engineering is an effective method to enhance the intrinsic ability of electrocatalysts. Herein, the recent advances in defect spinels for OER and organics electrooxidation are reviewed. The defect types that exist in spinels are first introduced. Then the catalytic mechanism and dynamic evolution of defect spinels during the electrochemical process are summarized in detail. Finally, the challenges of defect spinel electrocatalysts are brought up. This review aims to deepen the understanding about the role and evolution of defects in spinel for electrochemical water/organics oxidation and provide a significant reference for the design of efficient defect spinel electrocatalysts.
Black Ultra‐Thin Crystalline Silicon Wafers Reach the 4n2 Absorption Limit–Application to IBC Solar Cells
Authors: Garín M. , Pasanen T. P. , López G. , Vähänissi V. , Chen K. , Martín I. , Savin H. 
Published: June 2023

AbstractCutting costs by progressively decreasing substrate thickness is a common theme in the crystalline silicon photovoltaic industry for the last decades, since drastically thinner wafers would significantly reduce the substrate‐related costs. In addition to the technological challenges concerning wafering and handling of razor‐thin flexible wafers, a major bottleneck is to maintain high absorption in those thin wafers. For the latter, advanced light‐trapping techniques become of paramount importance. Here we demonstrate that by applying state‐of‐the‐art black‐Si nanotexture produced by DRIE on thin uncommitted wafers, the maximum theoretical absorption (Yablonovitch's 4n2 absorption limit), that is, ideal light trapping, is reached with wafer thicknesses as low as 40, 20, and 10 µm when paired with a back reflector. Due to the achieved promising optical properties the results are implemented into an actual thin interdigitated back contacted solar cell. The proof‐of‐concept cell, encapsulated in glass, achieved a 16.4% efficiency with an JSC = 35 mA cm−2, representing a 43% improvement in output power with respect to the reference polished cell. These results demonstrate the vast potential of black silicon nanotexture in future extremely‐thin silicon photovoltaics.
Experimental Investigation of Passive Thermal Error Compensation Approach for Machine Tools
Authors: Voigt Immanuel , Fickert Axel , Wiemer Hajo , Drossel Welf-Guntram 
Published: June 2023

AbstractConventional approaches to counteract thermal issues in machine tools often require a significant amount of electrical energy input, such as in active cooling systems. An energy-efficient way for reducing thermal errors is to use passive components that redistribute heat introduced by feed drives and other internal heat sources. On the one hand, latent heat storage units can be integrated into the machine to enhance the thermal stability within the phase transition temperature range of the underlying phase change material. By using latent heat storage units, the impact of highly time-varying heat flows on the thermal displacement of the tool center point can be reduced. On the other hand, passive heat-transfer devices such as heat pipes allow for an increased heat exchange within the machine tool or between the machine tool and the environment. Heat pipes exhibit a very high effective thermal heat conductivity and can be used to transfer heat from machine-internal heat sources to additionally integrated heat sinks. A compensation system is presented combining latent heat storage units and heat pipe systems. To evaluate the effect of the corresponding components on thermally induced displacements, experimental investigations of the system within a machine tool are conducted. By means of temperature and displacement measurements it is demonstrated that the proposed compensation approach allows for partial compensation of the thermal error of the machine tool.
Thermal Compensation of Sudden Working Space Condition Changes in Swiss-Type Lathe Machining
Authors: Kaftan Petr , Mayr Josef , Wegener Konrad 
Published: June 2023

AbstractThe Swiss-type lathe is a specialized turning machine of Swiss-origin with a wide range of applications across the precision machining industry. Its unique features enable it to mass produce parts at high speeds and with high precision. However, the complex non-symmetric structure of the machine tool makes it particularly susceptible to the adverse effects of thermal influences. These internal and external thermal influences cause an offset at the tool center point and degrade the accuracy of the produced part. It is a common practice in Swiss-type lathe machining for an operator to open the machine door during a production run to exchange tools or inspect the produced part. Consequently, thermal boundary conditions change rapidly when cooler ambient air enters the working space of the machine tool and when the air heats up after the machine tool is restarted. The machine tool exhibits short cool-down and warm-up cycles during which the thermal errors change abruptly and can be challenging to compensate, as it is well known in the machine tool industry. This work develops a novel methodology based on artificial intelligence that compensates thermal errors associated with sudden boundary condition changes. The results show that thermal error residual peaks associated with a machine tool door opening are significantly attenuated and the peak-to-peak thermal error of the Swiss-type lathe is reduced.
An Indicative Model Considering Part of the Thermo-Mechanical Behaviour of a Large Grinding Machine
Authors: Mareš Martin , Horejš Otakar , Nykodym Pravoslav 
Published: June 2023

AbstractMachine tool (MT) thermal errors are an important element in ma-chined workpiece inaccuracies. In the past few decades, thermal errors associated mainly with one particular source (e.g. spindle or environment), have been successfully reduced by SW compensation techniques such as multiple linear re-gression analysis, finite element method, neural network, transfer function (TF) within similar calibration and verification conditions. An approach based on TFs is used for thermal error modelling in this research. This method respects basic heat transfer mechanisms in the MT and requires a minimum of additional gauges. The approach provides insight into the share of each source in the total machine thermal error through a combination of linear parametric models. The aim of this research is to develop an indicative model for a large grinding machine with predictive functionality focused on part of the thermo-mechanical behaviour within different configurations of the headstock, tailstock and workpiece. Unlike a compensation model, an indicative model has no connection to the MT feed drives and can only provide the machine operator with information regarding the actual direction and relative magnitude along with prediction of the time constant and steady state of the non-stationary thermal error. The second aim is to compare the difficulty of measuring at the stator and rotating machine part levels, the thermal behaviour linearity at both levels and the possibility of upgrading the indicative model to a compensation model to extend industrial applicability.
Assessing complementarities between live performances and YouTube video streaming
Authors: Montoro-Pons Juan D. , Caballer-Tarazona María , Cuadrado-García Manuel 
Published: June 2023

AbstractDigitization and increased accessibility to recorded music have made revenue-generating activities increasingly tied to live performances. In this context, identifying the full impact of concerts (namely capturing the value of activities that emerge as a consequence of them) is of primary interest to assess the sustainability of the different music ecosystems. This paper analyzes spillover effects from playing live to YouTube video streaming. A sample of 190 artists performing in two international music festivals in years 2016 to 2019 has been selected, and the temporal patterns of online video searches for each one have been collected. Using a regression discontinuity design, results show a discrete jump of the YouTube search index for the average performer in the sample after playing live. Furthermore, there is evidence of a gender-specific effect: female performers experience a greater increase in YouTube searches. Though exploratory, this gender bias is consistent with potential theoretical explanations to be explored. Overall, findings provide causal evidence of the effect of live performances on a related but different market (i.e., recorded music), which underlines how technological disruptions may enable alternative revenue sources for musicians.
G × E interactions as a basis for toxicological uncertainty
Authors: Suciu Ilinca , Pamies David , Peruzzo Roberta , Wirtz Petra H. , Smirnova Lena , Pallocca Giorgia , Hauck Christof , Cronin Mark T. D. , Hengstler Jan G. , Brunner Thomas , Hartung Thomas , Amelio Ivano , Leist Marcel 
Published: June 2023

AbstractTo transfer toxicological findings from model systems, e.g. animals, to humans, standardized safety factors are applied to account for intra-species and inter-species variabilities. An alternative approach would be to measure and model the actual compound-specific uncertainties. This biological concept assumes that all observed toxicities depend not only on the exposure situation (environment = E), but also on the genetic (G) background of the model (G × E). As a quantitative discipline, toxicology needs to move beyond merely qualitative G × E concepts. Research programs are required that determine the major biological variabilities affecting toxicity and categorize their relative weights and contributions. In a complementary approach, detailed case studies need to explore the role of genetic backgrounds in the adverse effects of defined chemicals. In addition, current understanding of the selection and propagation of adverse outcome pathways (AOP) in different biological environments is very limited. To improve understanding, a particular focus is required on modulatory and counter-regulatory steps. For quantitative approaches to address uncertainties, the concept of “genetic” influence needs a more precise definition. What is usually meant by this term in the context of G × E are the protein functions encoded by the genes. Besides the gene sequence, the regulation of the gene expression and function should also be accounted for. The widened concept of past and present “gene expression” influences is summarized here as Ge. Also, the concept of “environment” needs some re-consideration in situations where exposure timing (Et) is pivotal: prolonged or repeated exposure to the insult (chemical, physical, life style) affects Ge. This implies that it changes the model system. The interaction of Ge with Et might be denoted as Ge × Et. We provide here general explanations and specific examples for this concept and show how it could be applied in the context of New Approach Methodologies (NAM).
Head-to-head comparison of different classes of FAP radioligands designed to increase tumor residence time: monomer, dimer, albumin binders, and small molecules vs peptides
Authors: Millul Jacopo , Koepke Lennart , Haridas Gaonkar Raghuvir , Sparrer Konstantin M. J. , Mansi Rosalba , Fani Melpomeni 
Published: June 2023

Abstract
Purpose
Fibroblast activation protein-α (FAP)-targeting radioligands have recently demonstrated high diagnostic potential. However, their therapeutic value is impaired by the short tumor residence time. Several strategies have been tested to overcome this limitation, but a head-to-head comparison has never been done. With the aim to identify strengths and limitations of the suggested strategies, we compared the monomer FAPI-46 versus (a) its dimer (FAPI-46-F1D), (b) two albumin binders conjugates (FAPI-46-Ibu (ibuprofen) and FAPI-46-EB (Evans Blue)), and (c) cyclic peptide FAP-2286.

Methods
177Lu-labeled ligands were evaluated in vitro in cell lines with low (HT-1080.hFAP) and high (HEK-293.hFAP) humanFAP expression. SPECT/CT imaging and biodistribution studies were conducted in HT-1080.hFAP and HEK-293.hFAP xenografts. The areas under the curve (AUC) of the tumor uptake and tumor-to-critical-organs ratios and the absorbed doses were estimated.

Results
Radioligands showed IC50 in the picomolar range. Striking differences were observed in vivo regarding tumor uptake, residence, specificity, and total body distribution. All [177Lu]Lu-FAPI-46-based radioligands showed similar uptake between the two tumor models. [177Lu]Lu-FAP-2286 showed higher uptake in HEK-293.hFAP and the least background. The AUC of the tumor uptake and absorbed dose was higher for [177Lu]Lu-FAPI-46-F1D and the two albumin binder conjugates, [177Lu]Lu-FAPI-46-Ibu and [177Lu]Lu-FAPI-46-EB, in HT1080.hFAP xenografts and for [177Lu]Lu-FAPI-46-EB and [177Lu]Lu-FAP-2286 in HEK293.hFAP xenografts. The tumor-to-critical-organs AUC values and the absorbed doses were in favor of [177Lu]Lu-FAP-2286, but tumor-to-kidneys.

Conclusion
The study indicated dimerization and cyclic peptide structures as promising strategies for prolonging tumor residence time, sparing healthy tissues. Albumin binding strategy outcome depended on the albumin binding moiety. The peptide showed advantages in terms of tumor-to-background ratios, besides tumor-to-kidneys, but its tumor uptake was FAP expression–dependent.