bluuebunny/crossref_metadata_2025_split huggingface dataset:
Self‐Assembled Amphiphilic Monolayer for Efficient and Stable Wide‐Bandgap Perovskite Solar Cells
Authors: Liu Lu , Yang Yang , Du Minyong , Cao Yuexian , Ren Xiaodong , Zhang Lu , Wang Hui , Zhao Shuai , Wang Kai , Liu Shengzhong (Frank) 
Published: December 2022

AbstractThe applications of wide‐bandgap (WBG) perovskite solar cells (PSCs) are limited by their subpar efficiency and stability due to their high density of defects, especially those at interfaces. Theoretical analyses suggest a monolayer of molecules, which is of minimum thickness and, hence, minimum resistance across the interface, possessing multifunctional groups and a permanent dipole, should effectively passivate the defects and minimize energy losses at interfaces. Herein, a self‐assembled monolayer (SAM) composed of amphiphilic molecules is designed and assembled as the interface layer to reduce the energy loss and enhance interface coupling between the perovskite and hole transport layer. It is found that the SAM also builds a back surface field through a p‐type doping effect, which promotes hole extraction and suppress the carrier recombination. Consequently, a remarkable power conversion efficiency (PCE) of 20.4% in parallel with a high open‐circuit voltage up to 1.25 V is attained. Additionally, an indoor PCE of 38.7% is realized. Both are among the best in their respective categories. Moreover, an all‐perovskite tandem solar cell is configured, presenting a decent PCE of 23.2%. This work emphasizes the significance of WBG PSCs for optoelectronic applications and indicates the eminent effects of SAMs for optimization of WBG PSCs.
Presynaptic membrane protein dysfunction occurs prior to neurodegeneration and predicts faster cognitive decline
Authors: Lan Guoyu , Li Anqi , Liu Zhen , Ma Shaohua , Guo Tengfei ,   for the Alzheimer's Disease Neuroimaging Initiative
Published: December 2022

AbstractIntroductionAlthough presynaptic loss measured by cerebrospinal fluid (CSF) growth‐associated protein‐43 (GAP‐43) is significantly involved in Alzheimer's disease (AD), the sequential association between CSF GAP‐43 and AD‐typical neurodegeneration is poorly understood.MethodsWe compared baseline CSF GAP‐43 levels (n = 730) and longitudinal CSF GAP‐43 changes (n = 327) in various biological stages of AD, and investigated their relationships with cross‐sectional and longitudinal measures of residual hippocampal volume, 18F‐fluorodeoxyglucose PET, regional gray matter volume and cortical thickness, and cognition.ResultsElevated CSF GAP43 levels were significantly associated with faster rates of hippocampal atrophy, AD‐signature hypometabolism and cortical thinning, and middle temporal gray matter atrophy‐related and AD‐signature hypometabolism‐related cognitive decline. In contrast, baseline levels of all these neurodegeneration biomarkers did not predict longitudinal CSF GAP‐43 increases.DiscussionThese findings suggest that presynaptic loss may occur prior to neurodegeneration, highlighting the importance of lowing tau aggregation and tau‐related synaptic dysfunction in elderly adults and AD patients.
Designing Solid Electrolyte Interfaces towards Homogeneous Na Deposition: Theoretical Guidelines for Electrolyte Additives and Superior High‐Rate Cycling Stability
Authors: Wang Lifeng , Ren Naiqing , Yao Yu , Yang Hai , Jiang Wei , He Zixu , Jiang Yang , Jiao Shuhong , Song Li , Wu Xiaojun , Wu Zhong‐Shuai , Yu Yan 
Published: December 2022

AbstractMetallic Na is a promising metal anode for large‐scale energy storage. Nevertheless, unstable solid electrolyte interphase (SEI) and uncontrollable Na dendrite growth lead to disastrous short circuit and poor cycle life. Through phase field and ab initio molecular dynamics simulation, we first predict that the sodium bromide (NaBr) with the lowest Na ion diffusion energy barrier among sodium halogen compounds (NaX, X=F, Cl, Br, I) is the ideal SEI composition to induce the spherical Na deposition for suppressing dendrite growth. Then, 1,2‐dibromobenzene (1,2‐DBB) additive is introduced into the common fluoroethylene carbonate‐based carbonate electrolyte (the corresponding SEI has high mechanical stability) to construct a desirable NaBr‐rich stable SEI layer. When the Na||Na3V2(PO4)3cell utilizes the electrolyte with 1,2‐DBB additive, an extraordinary capacity retention of 94 % is achieved after 2000 cycles at a high rate of 10 C. This study provides a design philosophy for dendrite‐free Na metal anode and can be expanded to other metal anodes.
A Deep‐Blue‐Emitting Heteroatom‐Doped MR‐TADF Nonacene for High‐Performance Organic Light‐Emitting Diodes**
Authors: Madayanad Suresh Subeesh , Zhang Le , Hall David , Si Changfeng , Ricci Gaetano , Matulaitis Tomas , Slawin Alexandra M. Z. , Warriner Stuart , Olivier Yoann , Samuel Ifor D. W. , Zysman‐Colman Eli 
Published: December 2022

AbstractWe present a p‐ and n‐doped nonacene compound, NOBNacene, that represents a rare example of a linearly extended ladder‐type multiresonant thermally activated delayed fluorescence (MR‐TADF) emitter. This compound shows efficient narrow deep blue emission, with a λPL of 410 nm, full width at half maximum, FWHM, of 38 nm, photoluminescence quantum yield, ΦPL of 71 %, and a delayed lifetime, τd of 1.18 ms in 1.5 wt % TSPO1 thin film. The organic light‐emitting diode (OLED) using this compound as the emitter shows a comparable electroluminescence spectrum peaked at 409 nm (FWHM=37 nm) and a maximum external quantum efficiency (EQEmax) of 8.5 % at Commission Internationale de l’Éclairage (CIE) coordinates of (0.173, 0.055). The EQEmax values were increased to 11.2 % at 3 wt % doping of the emitter within the emissive layer of the device. At this concentration, the electroluminescence spectrum broadened slightly, leading to CIE coordinates of (0.176, 0.068).
Correlating Oxidation State and Surface Ligand Motifs with the Selectivity of CO2 Photoreduction to C2 Products
Authors: Ni Baoxin , Zhang Guiru , Wang Huiming , Min Yulin , Jiang Kun , Li Hexing 
Published: December 2022

AbstractThe design for non‐Cu‐based catalysts with the function of producing C2+ products requires systematic knowledge of the intrinsic connection between the surface state as well as the catalytic activity and selectivity. In this work, photochemical in situ spectral surface characterization techniques combined with the first principle calculations (DFT) were applied to investigate the relationships between the composition of surface states, coordinated motifs, and catalytic selectivity of a titanium oxynitride catalyst. When the catalyst mediates CO2 photoreduction, C2 product selectivity is positively correlated with the surface Ti2+/Ti3+ ratio and the surface oxidation state is regulated and controlled by coordinated motifs of N−Ti‐O/V[O], which can reduce the potential dimerization energy barriers of *CO−CO* and promote spontaneous formation of the subsequent *CO−CH2* intermediate. This phenomenon provides a new perspective for the design of heterogeneous catalysts for photoreduction of CO2 into useful products.
Fluorine‐Containing Passivation Layer via Surface Chelation for Inorganic Perovskite Solar Cells
Authors: Zhang Hao , Xiang Wanchun , Zuo Xuejiao , Gu Xiaojing , Zhang Shiang , Du Yachao , Wang Zhiteng , Liu Yali , Wu Haifeng , Wang Peijun , Cui Qingyue , Su Hang , Tian Qingwen , Liu Shengzhong (Frank) 
Published: December 2022

AbstractMinimizing surface defect is vital to further improve power conversion efficiency (PCE) and stability of inorganic perovskite solar cells (PSCs). Herein, we designed a passivator trifluoroacetamidine (TFA) to suppress CsPbI3−xBrxfilm defects. The amidine group of TFA can strongly chelate onto the perovskite surface to suppress the iodide vacancy, strengthened by additional hydrogen bonds. Moreover, three fluorine atoms allow strong intermolecular connection via intermolecular hydrogen bonds, thus constructing a robust shield against moisture. The TFA‐treated PSCs exhibit remarkably suppressed recombination, yielding the record PCEs of 21.35 % and 17.21 % for 0.09 cm2and 1.0 cm2device areas, both of which are the highest for all‐inorganic PSCs so far. The device also achieves a PCE of 39.78 % under indoor illumination, the highest for all‐inorganic indoor photovoltaic devices. Furthermore, TFA greatly improves device ambient stability by preserving 93 % of the initial PCE after 960 h.
Thermodynamic characterization of a macrocyclic Zika virus NS2B/NS3 protease inhibitor and its acyclic analogs
Authors: Hammerschmidt Stefan J. , Huber Simon , Braun Niklas J. , Lander Marc , Steinmetzer Torsten , Kersten Christian 
Published: December 2022

AbstractCyclization of small molecules is a widely applied strategy in drug design for ligand optimization to improve affinity, as it eliminates the putative need for structural preorganization of the ligand before binding, or to improve pharmacokinetic properties. In this work, we provide a deeper insight into the binding thermodynamics of a macrocyclic Zika virus NS2B/NS3 protease inhibitor and its linear analogs. Characterization of the thermodynamic binding profiles by isothermal titration calorimetry experiments revealed an unfavorable entropy of the macrocycle compared to the open linear reference ligands. Molecular dynamic simulations and X‐ray crystal structure analysis indicated only minor benefits from macrocyclization to fixate a favorable conformation, while linear ligands retained some flexibility even in the protein‐bound complex structure, possibly explaining the initially surprising effect of a higher entropic penalty for the macrocyclic ligand.
Effects consistent with behavioral contrast during a multiple schedule for discrimination training on mands for attention
Authors: Bayaruga Marylou , Pyles David A. 
Published: December 2022

AbstractThis study used a multiple schedule to assess the effects of an S+ or S‐ in the absence of rules on excessive mand rates with three school‐aged children with disabilities and assessed possible contrast effects occurring in conjunction with the intervention. Each of the three participants was exposed to the presence or absence of an S‐ (black baseball cap). When it was worn, mand approach rates decreased for all three participants; conversely, mand rates increased to twice the baseline rates when the experimenter was not wearing the black baseball cap. Generalization probes conducted for one of the three caregivers showed similar changes when the caregiver wore the cap. Results suggest that effects consistent with positive behavioral contrast occurred with all participants.
Structure–activity relationship of gallic acid from Paeonia lactiflora and its synthetic analogs against human breast cancer cells
Authors: Yoon Goo , Shim Jung‐Hyun , Kim Hyun Jung , Kim Su‐Nam , Bae Min‐Suk , Cho Seung‐Sik , Kim Eunae 
Published: December 2022

AbstractHigh‐performance liquid chromatography analysis of the ethyl acetate fraction of Paeonia lactiflora roots led to the detection of five compounds: gallic acid (GA) (1), methyl gallate (2), albiflorin (4), paeoniflorin (5), and pentagalloylglucose (6). Among them, pentagalloylglucose (6) showed cytotoxicity against human breast cancer cells MCF‐7 and MDA‐MB‐231 in vitro with IC50 values of 20.1 and 14.4 μM, respectively. Through the structure–activity relationship of GA, which is an important backbone of pentagalloylglucose, we found that its three hydroxy groups were important for its cytotoxicity, and that the 3‐O‐methylgallic acid structure was only effective against a triple‐negative breast cancer cell line. Furthermore, drug efficacy was confirmed by increasing its lipid affinity through the synthesis of various ester derivatives of gallic acid.
Fortifying angiogenic efficacy of conditioned media using phototoxic‐free blue light for wound healing
Authors: Kim Sung‐Won , Im Gwang‐Bum , Kim Yeong Hwan , Bhang Suk Ho 
Published: December 2022

AbstractWe used a blue organic light‐emitting diode (bOLED) to increase the paracrine factors secreted from human adipose‐derived stem cells (hADSCs) for producing conditioned medium (CM). Our results showed that while the bOLED irradiation promotes a mild‐dose reactive oxygen generation that enhances the angiogenic paracrine secretion of hADSCs, it does not induce phototoxicity. The bOLED enhances paracrine factors via a cell‐signaling mechanism involving hypoxia‐inducible factor 1 alpha. This study demonstrated that the CM resulting from bOLED treatment shows improved therapeutic effects on mouse wound‐healing models. This method contributes to overcoming the barriers to stem‐cell therapies, including the toxicity and low yields from other methods such as nanoparticles, synthetic polymers, and even cell‐derived vesicles.
KMT2A‐D pathogenicity, prevalence, and variation according to a population database
Authors: Larson Jenna K. , Hunter‐Schlichting DeVon N. , Crowgey Erin L. , Mills Lauren J. , Druley Todd E. , Marcotte Erin L. 
Published: December 2022

AbstractIntroductionThe KMT2 family of genes is essential epigenetic regulators promoting gene expression. The gene family contains three subgroups, each with two paralogues: KMT2A and KMT2B; KMT2C and KMT2D; KMT2F and KMT2G. KMT2A‐D are among the most frequent somatically altered genes in several different cancer types. Somatic KMT2A rearrangements are well‐characterized in infant leukemia (IL), and growing evidence supports the role of additional family members (KMT2B, KMT2C, and KMT2D) in leukemogenesis. Enrichment of rare heterozygous frameshift variants in KMT2A and C has been reported in acute myeloid leukemia (AML), IL, and solid tumors. Currently, the non‐synonymous variation, prevalence, and penetrance of these four genes are unknown.MethodsThis study determined the prevalence of pathogenic/likely pathogenic (P/LP) germline KMT2A‐D variants in a cancer‐free adult population from the Genome Aggregation Database (gnomAD). Two methods of variant interpretation were utilized: a manual genomic variant interpretation and an automated ACMG pipeline.ResultsThe ACMG pipeline identified considerably fewer P/LP variants (n = 89) compared to the manual method (n = 660) in all 4 genes. Consequently, the total P/LP prevalence and allele frequency (AF) were higher in the manual method (1:112, AF = 4.46E‐03) than in ACMG (1:832, AF = 6.01E‐04). Multiple ancestry‐exclusive P/LP variants were identified along with an increased frequency in males compared to females. Many of these variants identified in this population database are also associated with severe juvenile conditions.ConclusionThese data demonstrate that putatively functional germline variation in these developmentally important genes is more common than previously appreciated and identification in cancer‐free adults may indicate incomplete penetrance for many of these variants. Future research should examine a genetic predisposing role in IL and other pediatric cancers.
More than words: Rethinking sustainability communications through neuroscientific methods
Authors: Ćirović Marko , Dimitriadis Nikolaos , Janić Milan , Alevizou Panayiota , Dimitriadis Neda Jovanović 
Published: December 2022

AbstractIn the era when the overarching problem of climate change, threatening the entire humanity and all life on earth, demands actions and behavioural change from all of the societal agents, including governments, organizations, companies and individuals, the world fails to achieve unity on the matter of existence of the problem, cause of the problem and on the solution of the problem. Since the scientific consensus on climate change is achieved, this article tries to examine why it is so hard to convey the message of needed behavioural change. The neuromarketing study presented in this article focuses on marketing communications that try to convey the message that would lead to the consumers' mental, emotional and behavioural change. Effectiveness of the branded environmental videos was evaluated utilizing the neuroscience approach. Electroencephalogram and an eye‐tracking device were used to register the implicit brain reactions of the study participants viewing the branded videos. For comparison reasons, the branded videos selected for the study use two different approaches for conveying the message. The first approach relies on narrative, words and logic, whilst the second one appeals primarily to emotions. The aim of the study was to answer the question whether the words are enough or is there more to it?
Potential Therapeutic Agents on Alzheimer's Disease through Molecular Docking and Molecular Dynamics Simulation Study of Plant‐Based Compounds
Authors: Borah Kasmika , Bora Kangkana , Mallik Saurav , Zhao Zhongming 
Published: December 2022

AbstractGlobally Alzheimer's disease (AD) is a highly complex, heterogeneous, and multifactorial neurological disease. AD is categorized clinically through a steady loss in memory and progressive decline of cognitive function. So far, there is no effective cure is available for the treatment of AD. Here, we identified Plant‐based compounds (PBCs) from seven therapeutic plants through pharmacophore and pharmacokinetics approaches. Subsequently, we retrieved 65 AD associated proteins by Text Mining approach .We observed the interactions between 39 PBCs with 65 AD‐associated targets by using molecular docking. Further, we carried out Molecular dynamics simulation analysis to predict the steady binding of top drug‐target complexes. The entire MD simulation results analysis was evidence that seven drug‐target complexes consistently interacted during the in silico experiment. The top complexes were the target CHLE interacted with 2 PBCs (Pseudojujubogenin and Anahygrine), target VDAC1 interacted with Withanolide R, target THOP1 interacted with Withaolide R, target AOFB interacted with 2 PBCs (Nardostachysin and Viscosalactone B), and target ACHE interacted with the drug (12‐Deoxywithastramonolide). These PBCs have stably and flexibly interacted at the protein‘s active site region. Our results suggest that these PBCs and targets are potential therapeutic candidates for molecular development in AD.
RAB5C, a new mRNA binding target of HuR, regulates breast cancer cell proliferation
Authors: Wang Zhenzhen , Li Fang , Zhang Huahua , Hu Xiaoyi , Chen Yanke , Huang Chen 
Published: December 2022

AbstractThe posttranscriptional control of gene expression mediated by RNA‐binding proteins (RBPs) is essential to determine tumor cell fate. HuR is an RBP with increased expression in various cancer types. This study aimed to clarify the regulatory mechanism of HuR's contribution to breast cancer (BC) cell proliferation by inducing RAB5C expression. First, we analyzed the expression level of HuR and RAB5C in BC tissues and cell lines by immunohistochemistry, qRT‐PCR, and western blot. Next, to further investigate the effect of HuR on RAB5C expression, we used short hairpin RNAs (shRNAs) to silence endogenous HuR expression in BC cell lines MCF7 and MDA‐MB‐231. The binding site of RAB5C mRNA and HuR was confirmed by RNA immunoprecipitation. Finally, the function of RAB5C was investigated using flow cytometry, colony formation, and MTT assays. We found that the expression of HuR and RAB5C was significantly upregulated in BC tissues and MCF‐7 and MDA‐MB231 cell lines. Importantly, RAB5C mRNA stability was increased through binding of HuR to its 3′UTR. Inhibition of HuR expression using shRNA decreased RAB5C mRNA, suggesting that HuR plays a role in regulating RAB5C expression level. In addition, suppression of RAB5C expression reduced BC cell growth. These results suggest RAB5C functions as an oncogene in BC cells, HuR promoted BC cell survival by facilitating RAB5C expression. Our findings suggest that HuR and RAB5C play important roles in BC cell survival.
Incorporating economic analysis in interventional cardiology research
Authors: O'Byrne Michael L. , Wilensky Robert , Glatz Andrew C. 
Published: December 2022

AbstractEvaluative research in interventional cardiology has focused on clinical and technical outcomes. Inclusion of economic data can enhance evaluative research by quantifying the relative economic burden incurred by different therapies. When combined with clinical outcomes, cost data can provide a measure of value (e.g., marginal cost‐effectiveness). In some select situations, cost data can also be used as surrogates for complexity of care and morbidity. In this narrative review, we aim to provide a framework for the application of cost data in clinical trials and observational research, detailing how to incorporate this kind of data into interventional cardiology research.
Generalized fixed drug eruption following Pfizer‐BioNtech COVID‐19 vaccination
Authors: Kabir Soodeh , Feit Eric J. , Heilman Edward R. 
Published: December 2022

AbstractFixed drug eruption is a cutaneous drug reaction which recurs at the same site when the individual is exposed to the causative drug, characterized by single or multiple round sharply demarcated erythematous‐to‐violaceous patches. Here, we report a patient with generalized non‐bullous fixed drug eruption following mRNA‐based Pfizer‐BioNTech COVID‐19 vaccine.
Olefin Metathesis under Spatial Confinement and Continuous Flow: Investigation of Isomeric Side Reactions with a Grubbs–Hoveyda Type Catalyst
Authors: Böth André , Roider Thomas , Ziegler Felix , Xie Xiulan , Buchmeiser Michael R. , Tallarek Ulrich 
Published: December 2022

AbstractA 2nd‐generation Grubbs–Hoveyda type catalyst was immobilized inside mesoporous silica and used in the ring‐closing metathesis (RCM) of an α,ω‐diene to a large macro(mono)cycle. The goal was to investigate the relationship between substrate concentration, reaction time, and overall experiment time on the rate of isomerization under spatial (mesopore space) confinement with continuous‐flow microreactors. RCM reactions are commonly monitored by 1H NMR analysis, however, elucidation of reaction mixtures yielding large rings with a difference of only a single carbon atom remains difficult, because NMR signals are sometimes indistinguishable. In this work, an analytical platform with on‐line separation and detection of UV‐active substrate as well as (side) products by high‐performance liquid chromatography and a UV/Vis‐diode array detector (DAD) plus mass spectrometry served as enabling technology to quantify yield and selectivity under the respective reaction conditions. Using this setup, competitive reaction equilibria and isomerization reactions, in particular, could be resolved. Identification and quantification of relevant compounds of the reaction scheme under spatial confinement became possible despite chemical similarity. Kinetic data revealed that isomerization increases with higher substrate concentrations (up to 250 mM) and longer reaction times (from 1.2 to 18.6 min), but shows a distinct decline for prolonged overall experiment times (up to ∼250 min).
IR/UV Double Resonance Study of the 2‐Phenylallyl Radical and its Pyrolysis Products
Authors: Preitschopf Tobias , Sturm Floriane , Stroganova Iuliia , Lemmens Alexander K. , Rijs Anouk M. , Fischer Ingo 
Published: December 2022

AbstractIsolated 2‐phenylallyl radicals (2‐PA), generated by pyrolysis from a nitrite precursor, have been investigated by IR/UV ion dip spectroscopy using free electron laser radiation. 2‐PA is a resonance‐stabilized radical that is considered to be involved in the formation of polycyclic aromatic hydrocarbons (PAH) in combustion, but also in interstellar space. The radical is identified based on its gas‐phase IR spectrum. Furthermore, a number of bimolecular reaction products are identified, showing that the self‐reaction as well as reactions with unimolecular decomposition products of 2‐PA form several PAH efficiently. Possible mechanisms are discussed and the chemistry of 2‐PA is compared with the one of the related 2‐methylallyl and phenylpropargyl radicals.