bluuebunny/crossref_metadata_2025_split huggingface dataset:
Significance of Vibronic Coupling that Shapes Circularly Polarized Luminescence of Double Helicenes
Authors: Mori Tadashi 
Published: February 2024

AbstractThe circularly polarized luminescence (CPL) spectra of S‐ and X‐shaped double helicenes exhibit distinct vibrational structures and overall shape variations. In this study, we conducted an in‐depth investigation into the vibronic effects influencing the CPL spectra of two double helicenes, namely DPC and DNH. Employing state‐of‐the‐art computations utilizing the FC‐HT1|VH model at the CAM−B3LYP/def2‐TZVP level, we unveiled the paramount impact of Franck–Condon (FC), Herzberg‐Teller (HT), and Duschinsky effects on their chiroptical responses. Our research underscores the pivotal role of structural deformations associated with the S1‐to‐S0 electronic transition in molding CPL spectra and wavelength‐dependent dissymmetry (g) factor values, as well as the significance of HT effects in shaping and enhancing CPL responses. This extensive investigation not only advances our comprehension of the vibronic characteristics in configurationally distinct double helicenes but also offers valuable insights for the design of chiral molecules featuring controllable or finely‐tunable CPL responses.
Uncovering Photoelectronic and Photothermal Effects in Plasmon‐Mediated Electrocatalytic CO2 Reduction
Authors: Wei Yan , Mao Zijie , Jiang Tian‐Wen , Li Hong , Ma Xian‐Yin , Zhan Chao , Cai Wen‐Bin 
Published: February 2024

AbstractPlasmon‐mediated electrocatalysis that rests on the ability of coupling localized surface plasmon resonance (LSPR) and electrochemical activation, emerges as an intriguing and booming area. However, its development seriously suffers from the entanglement between the photoelectronic and photothermal effects induced by the decay of plasmons, especially under the influence of applied potential. Herein, using LSPR‐mediated CO2 reduction on Ag electrocatalyst as a model system, we quantitatively uncover the dominant photoelectronic effect on CO2 reduction reaction over a wide potential window, in contrast to the leading photothermal effect on H2 evolution reaction at relatively negative potentials. The excitation of LSPR selectively enhances the CO faradaic efficiency (17‐fold at −0.6 VRHE) and partial current density (100‐fold at −0.6 VRHE), suppressing the undesired H2 faradaic efficiency. Furthermore, in situ attenuated total reflection‐surface enhanced infrared absorption spectroscopy (ATR‐SEIRAS) reveals a plasmon‐promoted formation of the bridge‐bonded CO on Ag surface via a carbonyl‐containing C1 intermediate. The present work demonstrates a deep mechanistic understanding of selective regulation of interfacial reactions by coupling plasmons and electrochemistry.
Li+ Cations Activate NiFeOOH for Oxygen Evolution in Sodium and Potassium Hydroxide
Authors: van der Heijden Onno , Eggebeen Jordy J. J. , Trzesniowski Hanna , Deka Nipon , Golnak Ronny , Xiao Jie , van Rijn Maartje , Mom Rik V. , Koper Marc T. M. 
Published: February 2024

AbstractThe efficiency of electrolysis is reduced due to the sluggish oxygen evolution reaction (OER). Besides catalyst properties, electrocatalytic activity also depends on the interaction of the electrocatalyst with the electrolyte. Here, we show that the addition of small amounts of Li+ to Fe‐free NaOH or KOH electrolytes activates NiFeOOH for the OER compared to single‐cation electrolytes. Moreover, the activation was maintained when the solution was returned to pure NaOH. Importantly, we show that the origin of activation by Li+ cations is primarily non‐kinetic in nature, as the OER onset for the mixed electrolyte does not change and the Tafel slope at low current density is ~30 mV/dec in both electrolytes. However, the increase of the apparent Tafel slope remains lower at increasing current densities in the presence of Li+. Based on electrochemical quartz crystal microbalance and in situ X‐ray absorption spectroscopy measurements, we show that this reduction of non‐kinetic effects is due to enhanced intercalation of sodium, water and hydroxide. This enhanced electrolyte penetration facilitates the OER, especially at higher current densities and for increased catalyst loading. Our work shows that mixed electrolytes where distinct cations can have different roles provide a simple and promising strategy towards improved OER rates.
NHC‐Supported 2‐Sila and 2‐Germavinylidenes: Synthesis, Dynamics, First Reactivity and Theoretical Studies
Authors: Kumar Sandeep , Maurer Leonard R. , Schnakenburg Gregor , Das Ujjal , Filippou Alexander C. 
Published: February 2024

Abstract2‐tetrelavinylidenes (C=EH2; E=Si, Ge) are according to quantum chemical studies the least stable isomers on the [E,C,2H] potential energy hypersurface isomerizing easily via the trans‐bent tetrelaacetylenes HE≡CH to the thermodynamically most stable 1‐tetrelavinylidenes (E=CH2). Consequently, experimental studies on 2‐tetrelavinylidenes (C=ER2) and their derivatives are lacking. Herein we report experimental and theoretical studies of the first N‐heterocyclic carbene (NHC) supported 2‐silavinylidene (NHC)C=SiBr(Tbb) (1‐Si: NHC=C[N(Dipp)CH]2, Dipp=2,6‐diisopropylphenyl, Tbb=2,6‐bis[bis(trimethylsilyl)methyl]‐4‐tert‐butylphenyl) and the isovalent 2‐germavinylidenes (NHC)C=GeBr(R) (1‐Ge, 1‐GeMind: R=Tbb, Mind (1,1,3,3,5,5,7,7‐octamethyl‐s‐hydrindacene‐4‐yl)). The NHC‐supported 2‐tetrelavinylidenes were obtained selectively from the 1,2‐dibromoditetrelenes (E)‐(R)BrE=EBr(R) using the diazoolefin (NHC)CN2 as vinylidene transfer reagent. 1‐E (E=Si, Ge) have a planar vinylidene core, a bent‐dicoordinated vinylidene carbon atom (CVNL), a very short E=CVNL bond and an almost orthogonal orientation of the NHC five‐membered ring to the vinylidene core. Quantum chemical analysis of the electronic structures of 1‐E suggest a significantly bent 1‐tetrelaallene and tetrelyne character. NMR studies shed light into the dynamics of 1‐E involving NHC‐rotation around the CVNL−CNHC bond with a low activation barrier. Furthermore, the synthetic potential of 1‐E is demonstrated by the synthesis and full characterization of the unprecedented NHC‐supported bromogermynes BrGe=C(EBr2Tbb)(NHC) (2‐SiGe: E=Si; 2‐GeGe: E=Ge).
Effect of acrylic acid on water‐whitening resistance of polyacrylate latex films and its mechanism
Authors: Xie Huarong , Wu Xuanhan , Huang He 
Published: February 2024

AbstractTwo groups of polyacrylate latexes with higher (21 ~ 35 °C) or lower (−33 ~ −43 °C) glass transition temperatures (Tg) were prepared by adjusting the monomer ratio of butyl acrylate (BA) and styrene (St), and the effect of acrylic acid (AA) on water‐whitening resistance of these latex films was investigated. It was found that the water‐whitening resistance of the two groups of latex films was different. With the increase of AA content, the water whitening resistance of the latex films with higher Tg continued to improve, while that of the latex films with lower Tg increased first and then decreased. A series of characterizations, such as light transmittance, water whitening, water absorption, static water contact angle, surface morphology, and optical microscope test of the latex film, and so forth, showed that the reason for this difference was that under higher AA content (≥5%), compared with the polyacrylate latex films with lower Tg, the latex films with higher Tg could reach the saturation state of water absorption quickly, and water in these latex films exhibited continuous and large area distribution, rather than formation of many so‐called micro‐ or nano‐scale water sacs that can scatter light as found in the latex films with lower Tg.
Of mice (dogs, horses, sheep) and men: A novel comparative anatomy dissection course in a United Kingdom university
Authors: Johnson Craig I. , Hyde Lucy E. , Cornwall Thomas , Spear Michelle 
Published: February 2024

AbstractAt the University of Bristol, we established a novel dissection course to complement our anatomy degree. Students enrolled in this undergraduate course are trained as comparative anatomists, with equal time given to both human and veterinary anatomy. Historically, students opted to dissect either human or veterinary donors as part of the course. To fully reflect the comparative nature of the degree, the dissection course was redesigned so students could dissect both human and veterinary specimens as part of the same course. This facilitated a wide‐ranging experience of anatomy, encouraging detailed knowledge of a multitude of species and allowing for multifaceted anatomy graduates to be ready for employment in a wide and competitive job market. Across three iterations of the amended version of the course, median marks ranged from 58.7% to 62.0%, with between 22 and 39 students enrolled. In comparison to the course prior to the introduction of the change, median marks ranged from 59.8% to 62.8%, with between 16 and 24 students enrolled. There was no significant difference between marks before or after the introduction of the concurrently comparative aspect. This paper describes the course, with learning materials and assessments considered, along with some reflection on its value. The course offers benefits to students by widening their perspective on anatomical knowledge and making them more equipped for the job market. It also broadens their understanding of form‐function relationships. However, student feedback implied that having the choice between human or veterinary dissection was preferable, and this may outweigh the perceived benefits of the course.
On potential equations of finite symmetric games
Authors: Wang Yanfei , Li Yiliang , Feng Jun‐e 
Published: February 2024

AbstractIn this paper, potential equations of finite symmetric games are proposed to verify whether a symmetric game is potential or not. Some simpler verification conditions allowing a finite symmetric game to be a potential game are presented, along with a minimum number of verification equations. The obtained verification method is extended to other types of symmetric games, such as weighted symmetric games and skew‐symmetric games. Finally, two illustrative examples are given to demonstrate the effectiveness of the theoretical results.
Effect of varicella‐zoster virus infection and antiviral treatment on the risk for dementia: A meta‐analysis of observational studies
Authors: Zhu Li‐fei , Hu Chuan‐cai , Mei Yu , Zhu Min‐jing , Ye Ting‐yun 
Published: February 2024

AbstractBackground and purpose:There is increasing evidence to support a role for human herpes viruses in the development of neurodegenerative disorders; however, the association between varicella‐zoster virus (VZV) infection and dementia, and the effect of antiviral therapy on the risk for dementia remain unclear.MethodsWe searched PubMed, Embase, and the Cochrane Library databases from their dates of inception to May 2023. Odds ratios (ORs) with 95% confidence intervals (CIs) served as indicators of effect sizes in evaluations of the effect of VZV infection and antiviral treatment on dementia risk. Subgroup analyses based on study design, study location, diagnostic criteria of dementia, and VZV subtype classification were also performed.ResultsA total of 10 studies with 316,846 dementia cases were included in the meta‐analysis. We found that any VZV infection (OR: 1.04, 95% CI: .97–1.12; p = .22), herpes zoster (HZ) (OR: 1.05, 95% CI: .96–1.13; p = .28), or HZ involving the cranial nerves (OR: 1.36, 95% CI: .76–2.43; p  =  .304) was not associated with an increased risk of dementia. The results of subgroup analyses were consistent with these findings. However, patients infected with VZV who received antiviral treatment had a lower OR than untreated patients infected with VZV. Compared to individuals not infected with VZV, antiviral therapy in those infected with VZV was associated with reduced risk for dementia.ConclusionThe association between VZV infection and dementia may be masked by antiviral treatment. Further studies with longer follow‐up times that consider the severity of VZV infection and antiviral treatment are needed to clarify the contribution of VZV infection to the risk for dementia.
Electrochemical activity of 3d transition metal ions in polyanionic compounds for sodium‐ion batteries
Authors: Jiang Shikang , Wang Hanlin , Wang Ting , Zhou Limin , Xia Hui , Liu Hua‐Kun , Dou Shi‐Xue , Chen Mingzhe 
Published: February 2024

AbstractSodium‐ion batteries are expected to replace lithium‐ion batteries in large‐scale energy storage systems due to their low cost, wide availability, and high abundance. Polyanionic materials are considered to be the most promising cathode materials for sodium‐ion batteries because of their cycling stability and structural stability. However, limited by its poor electronic conductivity, the electrochemical performance needs to be further improved. This paper reviews the characterization and development of 3d transition metal ions polyanionic compounds, along with the summarized effect of structure and particle size on the performance and improvement of electrochemical properties. Meanwhile, crystal structure modulation, transition metal ion choice, and transition metal ion doping can improve the electrochemical performance and energy density of polyanionic compounds. Finally, this review points out the challenges of polyanionic compounds and puts forward some particular standpoints, contributing to the promising development of polyanionic compounds in the large‐scale energy storage market.
Hirsutinolide‐ and Cadinanolide‐type Sesquiterpene Lactones from Lessingianthus rubricaulis (Vernonieae, Asteraceae)
Authors: Colhado Arêas Drielli Rhiane P. , Porto Carla , Cabral Márcia R. P. , Ramos Anderson V. G. , Peixoto Juliana L. B. , Barrotto do Carmo Marta R. , da Costa Willian F. , Baldoqui Debora C. , Sarragiotto Maria Helena 
Published: February 2024

AbstractSesquiterpene lactones are an important class of secondary metabolites frequently isolated from Lessingianthus genus that present a variety of biological properties, such as antimalarial, anti‐inflammatory, antileishmanial, antitrypanosomal and anticancer. The limited phytochemical studies and the importance of this class of compounds isolated from Lessingianthus led us to study this genus. In this work, we focused on the phytochemical investigation and dereplication based on UHPLC‐HRMS/MS and molecular networking of L. rubricaulis. Chemical investigation resulted in the isolation of several hirsutinolide‐type sesquiterpene lactones including a new hirsutinolide derivative, 8,10α‐hydroxy‐1,13‐bis‐O‐methylhirsutinolide, besides a cadinanolide and flavonoids. The dereplication study resulted in the identification of three known flavonoids, six known hirsutinolides and two known cadinanolides. Moreover, a fragmentation pathway for cadinanolide‐type sesquiterpene lactones was proposed. These results contribute to chemotaxonomic studies and demonstrates the potential of Lessingianthus genus.
Cecal volvulus following appendectomy in a teenage patient: A case report
Authors: Khanal N. , Subedi R. , Shrestha N. , Pradhan S. B. , Shah P. , Shrestha S. , Wagle S. 
Published: February 2024

Key Clinical MessagePatients mimicking appendicitis symptoms in a rural setting or those post‐appendectomy, indicating cecal volvulus, should always be considered. Swift action can prevent catastrophic consequences.AbstractWe present a case of a 14‐year‐old female who initially underwent open appendectomy for acute appendicitis and subsequently experienced symptoms of abdominal distention, vomiting, and fever. Her condition deteriorated following the appendectomy, despite a prior appendectomy for similar symptoms at a different facility. A computed tomography (CT) scan identified cecal volvulus as the underlying issue. This led to the performance of a laparotomy, cecopexy, and decompressive ileostomy. After six weeks, ileostomy closure was successfully carried out, and the patient currently enjoys good health. This case highlights the significance of considering uncommon factors as potential contributors to postoperative complications in young patients.
Operating Behavior of Pulse Jet‐Cleaned Filters Regarding Energy Demand and Particle Emissions – Part 2: Modeling
Authors: Bächler Peter , Meyer Jörg , Dittler Achim 
Published: February 2024

AbstractBaghouse filters applied for gas cleaning are subject to digitalization concepts, including process modeling and the development of digital twins in order to improve energy efficiency and lower particle emissions. Modeling equations from literature were adapted to match experimental data from part 1 of this study to calculate the effect of varying filter face velocities, dust concentrations, or tank pressures on energy demand and particle emissions. Based on the model approaches, an operation curve that enables the evaluation of filter operation regarding the trade‐off between energy demand and particle emissions can be constructed. The identification of energetically optimal cycle times and favorable operation regions is possible due to the extensive experimental framework of the model.
Frontex goes global: A two‐level experimentalist governance analysis of Frontex's international action and its role within the externalisation of EU borders
Authors: Zhong Yichen , Carrapico Helena 
Published: February 2024

AbstractThe European Border and Coast Guard Agency (Frontex) has progressively expanded its international footprint by collaborating with non‐European Union (EU) partners to enhance the management and security of the EU's external borders. This article examines the development of Frontex's external relations through a two‐level experimentalist governance lens and considers its impact on the EU's externalisation policy. The article contends that Frontex has enhanced its international profile in a context where EU policy actors' allocated goals have remained vague. The agency has had considerable autonomy in implementing these goals and has actively broadened its operational scope. The accountability dimension of Frontex's external relations, however, remains an important concern. To address this challenge, the article advocates greater transparency and disclosure, along with increased parliamentary and public oversight of Frontex.
Electrochemical Dearomatizing Methoxylation of Phenols and Naphthols: Synthetic and Computational Studies
Authors: Tomczyk Ireneusz , Kalek Marcin 
Published: February 2024

AbstractThe electrochemical oxidative dearomatizing methoxylation of phenols and naphthols was developed. It provides an alternative route for the preparation of methoxycyclohexadienones, important and versatile synthetic intermediates, that eliminates the need for stoichiometric high‐energy chemical oxidants and generates hydrogen as a sole by‐product. The reaction proceeds in a simple constant current mode, in an undivided cell, and it employs standardized instrumentation. A collection of methoxycyclohexadienones derived from various 2,4,6‐tri‐substituted phenols and 1‐substituted‐2‐naphthols was obtained in moderate to excellent yields. These include a complex derivative of estrone, as well as methoxylated dearomatized 1,1′‐bi‐2‐naphthols (BINOLs). The mechanism of the reaction was subject to profound investigations using density functional theory calculations. In particular, the reactivity of two key intermediates, phenoxyl radical and phenoxenium ion, was carefully examined. The obtained results shed light on the pathway leading to the desired product and rationalize experimentally observed selectivities regarding a side benzylic methoxylation and the preference for the functionalization at theparaover theorthoposition. They also uncover the structure‐selectivity relationship, inversely correlating the steric bulk of the substrate with its propensity to undergo the side‐reaction. Moreover, the loss of stereochemical information from enantiopure BINOL substrates during the reaction is rationalized by the computations.
Mit Hochdruck zu Gold
Authors: Lehmann Friedrich , Kauer Henriette , Rammholdt Max , Stalling Simon 
Published: February 2024

AbstractBei der 18. Ausgabe des internationalen ChemCar‐Wettbewerbs, bei dem Studierende von Universitäten aus aller Welt ihre chemisch betriebenen Fahrzeuge gegeneinander antreten lassen, konnte sich das Team aus Berlin mit ihrem ChemCar RonnyV5, erstmalig gegen die Konkurrenz durchsetzen. Teilgenommen haben die Mannschaften DOppertunity der TU Dortmund, HyFuel AC der RWTH Aachen und die Reactics von der indonesischen Universität Gadjah Mada.
Kosteneffiziente und nachhaltige Dual‐Ionen‐Batterien
Authors: Jost Birgit 
Published: February 2024

AbstractNeue Dual‐Ionen‐Batterien (DIB) eignen sich als wiederaufladbare stationäre Energiespeicher, die für die Zwischenspeicherung regenerativ erzeugter Energie dringend benötigt werden. Die im BMBF‐Projekt TransDIB entwickelten DIB werden vollständig aus in Deutschland verfügbaren Ressourcen hergestellt, was Deutschland autarker von kritischen Rohstoffquellen macht. Die DIB sind gut recycelbar, kostengünstig und das wässrige Elektrolytsystem macht sie umweltfreundlich und sicher.
Hochtemperatur‐Wärmepumpe für die Industrie
Authors: Mück Andreas 
Published: February 2024

AbstractHochtemperatur‐Wärmepumpen können ungenutzte Abwärme aus Produktionsprozessen recyceln und daraus Prozesswärme in Form von Dampf und Heißwasser mit Temperaturen bis 200°C erzeugen. Industrie‐Wärmepumpen steigern so die Energieeffizienz und senken den CO2‐Ausstoßes.
Targeting peptide based therapeutics: Integrated computational and experimental studies of autophagic regulation in host‐parasite interaction
Authors: Guhe Vrushali , Singh Shailza 
Published: February 2024

AbstractCutaneous leishmaniasis caused by the intracellular parasiteLeishmania major, exhibits significant public health challenge worldwide. With limited treatment options available, the identification of novel therapeutic targets is of paramount importance. Present study manifested the crucial role of ATG8 protein as a potential target in combatingL. majorinfection. Using machine learning algorithms, we identified non‐conserved motifs within the ATG8 inL. major. Subsequently, a peptide library was generated based on these motifs, and three peptides were selected for further investigation through molecular docking and molecular dynamics simulations. Surface Plasmon Resonance (SPR) experiments confirmed the direct interaction between ATG8 and the identified peptides. Remarkably, these peptides demonstrated the ability to cross the parasite membrane and exert profound effects onL. major. Peptide treatment significantly impacted parasite survival, inducing alterations in the cell cycle and morphology. Furthermore, the peptides were found to modulate autophagosome formation, particularly under starved conditions, indicating their involvement in autophagy regulation withinL. major. In vitrostudies revealed that the selected peptides effectively decreased the parasite load within the infected host cells. Encouragingly,in vivoexperiments corroborated these findings, demonstrating a reduction in parasite burden upon peptide administration. Additionally, the peptides were observed to affect the levels of LC3II, a known autophagy marker within the host cells. Collectively, our findings highlight the efficacy of these novel peptides in targetingL. majorATG8 and disrupting parasite survival, wherein P2 is showing prominent effect onL. majoras compared to P1. These results provide valuable insights into the development of innovative therapeutic strategies against leishmaniasis.