bluuebunny/crossref_metadata_2025_split huggingface dataset:
Frailty and transcatheter valve intervention: A narrative review
Authors: Kempton Hannah , Hall Rachael , Hungerford Sara L. , Hayward Christopher S. , Muller David W. M. 
Published: May 2024

AbstractFrailty is a common clinical syndrome that portends poor peri‐procedural outcomes and increased mortality following transcatheter valve interventions. We reviewed frailty assessment tools in transcatheter intervention cohorts to recommend a pathway for preprocedural frailty assessment in patients referred for transcatheter valve procedures, and evaluated current evidence for frailty interventions and their efficacy in transcatheter intervention. We recommend the use of a frailty screening instrument to identify patients as frail, with subsequent referral for comprehensive geriatric assessment in these patients, to assist in selecting appropriate patients and then optimizing them for transcatheter valve interventions. Interventions to reduce preprocedural frailty are not well defined, however, data from limited cohort studies support exercise‐based interventions to increase functional capacity and reduce frailty in parallel with preprocedural medical optimization.
Multiple Pathways in the Triplet States Population for a Naphthalenediimide‐C60 Dyad
Authors: Ye Kaiyue , Carbonera Donatella , Liao Sheng , Zhang Xue , Chen Xi , Xiao Xiao , Zhao Jianzhang , Shanmugam Muralidharan , Li Mingde , Barbon Antonio 
Published: May 2024

AbstractThe link of an antenna dye with an electron spin converter, in this case naphthalenediimide and C60, produces a system with a rich photophysics including the detection of more than one triplet state on the long timescale (tens of μs). Beside the use of optical spectroscopies in the ns and in the fs time scale, we used time‐resolved Electron Paramagnetic Resonance (TREPR) to study the system evolution following photoexcitation. TREPR keeps track of the formation path of the triplet states through specific spin polarization patterns observed in the spectra. The flexibility of the linker and solvent polarity play a role in favouring either electron transfer or energy transfer processes.
peri‐Benzo‐Diindenotetracenyl: Helically π‐Extended Allyl Radical with Robust Stability
Authors: Hamamoto Hodaka , Shimizu Daiki , Matsuda Kenji 
Published: May 2024

AbstractHere is described the synthesis and characterization of a stable hydrocarbon radical, peri‐benzo‐diindenotetracenyl, with a helical structure. Although the helical π‐radical has no peripheral substituents, it was stable in the solid and solutions. According to the X‐ray diffraction analysis and quantum chemical calculations, the radical was best described as an allyl radical fused by five Clar's sextets. The optically resolved enantiomers exhibited mirror image CD spectra with |gCD| of 2.4×10−4 at 522 nm. The racemization barrier was determined to be 95.9 kJ/mol at 298 K, which is compatible with that of [5]helicene (108 kJ/mol).
Thiocarbonyl Pseudohalides – The Curious Case of Thiocarbonyl Dithiocyanate
Authors: Pfeiffer Jonathan , Günther Hennes , Fuzon Patrick , Weigend Florian , Tambornino Frank 
Published: May 2024

AbstractThiocarbonyl dithiocyanate (1) and chlorothiocarbonyl thiocyanate (2) were synthesized from thiophosgene and ammonium or silver thiocyanate, respectivley. Their crystal structures show syn‐anti (1) and syn (2) conformations, which were confirmed in the bulk phases by powder X‐ray diffraction, vibrational spectroscopy and DFT calculations. Further calculations explain the isolation of the kinetic reaction products by a lower transition states opposed to the thermodynamic reaction products. Reaction of 1 with ethanol gave a dithiobiuret derivative (3). In a proof‐of‐principle study we show that it in turn can be used for the complexation of nickel to yield (4).
Unravelling the Role of Structural Factors in the Luminescence Properties of Persulfurated Benzenes
Authors: Fermi Andrea , D'Agostino Simone , Dai Yasi , Brunetti Filippo , Negri Fabrizia , Gingras Marc , Ceroni Paola 
Published: May 2024

AbstractRoom temperature phosphorescence rarely occurs from pure organic molecules, especially in the solid‐state. A strategy for the design of highly emissive organic phosphors is still hard to predict, thus impeding the development of new functional materials with the desired optical properties. Herein, we analyze a family of alkyl and aryl‐substituted persulfurated benzenes, the latter representing a class of organic solid‐state triplet emitters able to show very high emission quantum yield at room temperature. In this work, we correlate structural parameters with the photophysical properties observed in different experimental conditions (diluted solution, crystalline and amorphous phase at RT and low temperature). Our results, corroborated by a detailed computational analysis, indicate a close relationship between the luminescence properties and i) the nature of the substituents on the persulfurated core, ii) the adopted conformations in the solid state, both in crystalline and amorphous phases. These factors contribute to characterize the lowest‐energy lying excited‐state, its deactivation pathways, the phosphorescence lifetime and quantum yield. These findings provide a useful roadmap for the development of highly performing purely organic solid‐state emitters based on the persulfurated benzene platform.
1,4‐Pyrazolyl‐Containing SAFit‐Analogues are Selective FKBP51 Inhibitors With Improved Ligand Efficiency and Drug‐Like Profile
Authors: Buffa Vanessa , Meyners Christian , Sugiarto Wisely Oki , Bauder Michael , Gaali Steffen , Hausch Felix 
Published: May 2024

AbstractThe FK506 binding protein 51 (FKBP51) is an appealing drug target due to its role in several diseases such as depression, anxiety, chronic pain and obesity. Towards this, selectivity versus the close homolog FKBP52 is essential. However, currently available FKBP51‐selective ligands such as SAFit2 are too large and lack drug‐like properties. Here, we present a structure activity relationship (SAR) analysis of the pipecolic ester moiety of SAFit1 and SAFit2, which culminated in the discovery of the 1,4‐pyrazolyl derivative 23 d, displaying a binding affinity of 0.077 μM for FKBP51, reduced molecular weight (541.7 g/mol), lower hydrophobicity (cLogP=3.72) and higher ligand efficiency (LE=0.25). Cocrystal structures revealed the importance of the 1,4‐ and 1,3,4‐ substitution patterns of the pyrazole ring versus the 1,4,5 arrangement.
An OpenMP‐based breadth‐first search implementation using the bag data structure
Authors: Gonzaga de Oliveira S. L. , Santana M. I. , Brandão D. N. , Osthoff C. 
Published: May 2024

SummaryThe breadth‐first search procedure is an algorithm that traverses the vertices of a graph, determining the distance from each vertex to the initial vertex. The distance is infinite for a non‐reachable vertex from the starting vertex. Despite having an efficient serial version, this important algorithm is irregular, making its effective parallel implementation a daunting task. This paper shows the results of an OpenMP‐based implementation of the breadth‐first search procedure using the bag data structure. Furthermore, the code relied on the C++ programming language. This paper reimplements an existing proposal coded using the Cilk++ programming language. The experiments relied on 32 strongly connected graphs and 31 disconnected graphs in executions performed on two machines. The first machine contained 28 cores and two threads per core. The second machine comprised 48 processing cores, with hyperthreading disabled. Regarding the serial version, the parallel implementation yielded a speedup of up to 20× when using 28 processing cores and up to 25× when using 56 threads in tests performed on a machine with the first generation of Intel® Xeon® Scalable processors. Furthermore, the new parallel implementation yielded speedups of up to 45× when using 48 cores in experiments performed on a machine with the second generation of Intel® Xeon® Scalable processors.
Theoretical Investigation on the Reversible Photoswitch Mechanism of Benzylidene–Oxazolone System
Authors: Geng Xuehui , Wang Jiangyue , Liu Yuxuan , Yan Wenhui , Xu Zhijie , Chen Junsheng , Zhao Li 
Published: May 2024

AbstractThe design and application of molecular photoswitches have attracted much attention. Herein, we performed a detailed computational study on the photoswitch benzylidene–oxazolone system based on static electronic structure calculations and on‐the‐fly excited‐state dynamic simulations. For the Z and E isomer, we located six and four minimum energy conical intersections (MECIs) between the first excited state (S1) and the ground state (S0), respectively. Among them, the relaxation pathway driven by ring‐puckering motion is the most competitive channel with the photoisomeization process, leading to the low photoisomerization quantum yield. In the dynamic simulations, about 88 % and 66 % trajectories decay from S1 to S0 for Z and E isomer, respectively, within the total simulation time of ~2 ps. The photoisomeization quantum yields obtained in our study (0.20 for Z→E and 0.12 for E→Z) agree well with the experimental measured values (0.25 and 0.11), even though the number of trajectories is limited to 50. Our study sheds light on the complexity of the benzylidene–oxazolone system ′s deactivation process and the competitive mechanisms among different reaction channels, which provides theoretical guidance for further design and development of benzylidene–oxazolone based molecular photoswitches.
A Stable Perovskite Sensitized Photonic Crystal P−N Junction with Enhanced Photoelectrochemical Hydrogen Production
Authors: Nwaji Njemuwa , Kang Hyojin , Bayissa Gicha Birhanu , Osial Magdalena , Vapaavuori Jaana , Lee Jaebeom , Giersig Michael 
Published: May 2024

AbstractThe slow photon effect in inverse opal photonic crystals represents a promising approach to manipulate the interactions between light and matter through the design of material structures. This study introduces a novel ordered inverse opal photonic crystal (IOPC) sensitized with perovskite quantum dots (PQDs), demonstrating its efficacy for efficient visible‐light‐driven H2 generation via water splitting. The rational structural design contributes to enhanced light harvesting. The sensitization of the IOPC with PQDs improves optical response performance and enhances photocatalytic H2 generation under visible light irradiation compared to the IOPC alone. The designed photoanode exhibits a photocurrent density of 3.42 mA cm−2 at 1.23 V vs RHE. This work advances the rational design of visible light‐responsive photocatalytic heterostructure materials based on wide band gap metal oxides for photoelectrochemical applications.
A case of metastatic HPV‐related cervical small cell neuroendocrine carcinoma with varying cytomorphology found in cytological specimens of a solid organ transplant recipient
Authors: Fasanya‐Maku Henrietta , Petty Danielle , Knapik Jaquelyn , Leon Marino , Gonsalves Catherine 
Published: May 2024

AbstractSmall cell neuroendocrine carcinoma (NEC) of the cervix is a rare gynecological malignancy, constituting 2%–5% of all such cases. As high‐risk Human Papilloma Virus (HR‐HPV) infections contribute to 85% of these tumors, small cell NEC poses a significant risk for solid organ transplant recipients, increasing their risk of progressive disease. We present a case of an uterine cervix small cell NEC with metastasis to the bladder and pleural cavities in a 53‐year‐old woman with a past medical history of kidney transplantation, who presented with abnormal uterine bleeding. The initial liquid preparation (ThinPrep) cytology stained with Papanicolaou (Pap) showed an adenocarcinoma not otherwise specified. At the time of diagnosis, the patient had diffusely metastatic disease. A subsequent uterine cervix biopsy was consistent with a small cell NEC. Despite treatment with chemotherapy, the patient's condition deteriorated, evidenced by a worsening right‐sided pleural effusion one‐month postdiagnosis. A pleural effusion showed a tumor with glandular features, with immunohistochemistry suggestive of metastatic adenocarcinoma. HR HPV E6/E7 RNA in situ hybridization (ISH) was positive. Bladder washing showed cytopathologic findings consistent with bladder involvement by small cell carcinoma. The patient's lesions in both urine and pleural fluids showed distinct cytomorphology. Within a year of diagnosis, the patient was declared deceased. This case highlights the existence of carcinoma admixed with NEC tumor, such as an HPV associated adenocarcinoma admixed with a NEC and underscores the elevated risk of HPV‐related genital lesions in renal transplant patients. In patients with a history of solid organ transplant or other immunosuppressive conditions, there is an increased necessity for enhanced surveillance and appropriate cancer screening.
Harnessing open science practices to teach ecology and evolutionary biology using interactive tutorials
Authors: Griffith Jory E. , Houghton Elizabeth , Slein Margaret A. , Fraser Franco Maxime , Chávez Jhoan , Forsythe Amy B. , Glynn Victoria M. , Katkov Egor , Palmier Kirsten M. , Sang Zihaohan , Trejo‐Pérez Rolando , Wiley Bryn , Sunday Jennifer M. , Bernhardt Joey R. 
Published: May 2024

AbstractOpen science skills are increasingly important for a career in ecology and evolutionary biology (EEB) as efforts to make data and analyses publicly available continue to become more commonplace. While learning core concepts in EEB, students are also expected to gain skills in conducting open science to prepare for future careers. Core open science skills like programming, data sharing, and practices that promote reproducibility can be taught to undergraduate students alongside core concepts in EEB. Yet, these skills are not always taught in biology undergraduate programs, and a major challenge in developing open science skills and learning EEB concepts simultaneously is the high cognitive load associated with learning multiple disparate concepts at the same time. One solution is to provide students with easily digestible, scaffolded, pre‐formatted code in the form of vignettes and interactive tutorials. Here, we present six open source teaching tutorials for undergraduate students in EEB. These tutorials teach fundamental ecological concepts, data literacy, programming (using R software), and analysis skills using publicly available datasets while introducing students to open science concepts and tools. Spanning a variety of EEB topics and skill levels, these tutorials serve as examples and resources for educators to integrate open science tools, programming, and data literacy into teaching EEB at the undergraduate level.
Woodland caribou calving fidelity: Spatial location, habitat, or both?
Authors: Walker P. D. , Rodgers A. R. , Shuter J. , Fryxell J. M. , Merrill E. H. 
Published: May 2024

AbstractIndividuals that isolate themselves to give birth can use more than one strategy in choosing birth sites to maximize reproductive success. Previous research has focused on the consistency in the use of the same birth‐site across years (i.e., spatial fidelity), but individuals alternatively may use similar habitat conditions across years (i.e., habitat fidelity). Using GPS telemetry, we determined whether woodland caribou expressed spatial or habitat fidelity during calving, and evaluated intrinsic and extrinsic factors associated with expressing either type of fidelity. We identified 56 individuals with ≥2 putative birth events, via a movement‐based model, across northern Ontario between 2010 and 2014. Individuals were classified as expressing (1) spatial fidelity by comparing sequential calving locations to a random spatial distribution of available calving locations, (2) habitat fidelity using a logistic use model compared to a null (intercept only) model, (3) no fidelity (neither criterion met), or (4) both spatial and habitat fidelity (both criteria met). Across all individuals, 37% expressed no fidelity (36 of 98), 15% expressed only spatial fidelity (15 of 99), 35% expressed only habitat fidelity (34 of 98), and 14% expressed both spatial and habitat fidelity (14 of 98). Older individuals were more likely to express spatial fidelity, whereas lower availability of upland and lowland conifer forests without linear features increased the probability an individual expressed habitat fidelity. Our results indicate that managing for caribou calving needs to consider protecting both specific, known birthing sites, but also broad‐scale areas of preferred habitat for calving. Understanding the mechanisms that influence caribou expressing calving fidelity, and associated fitness costs, is crucial for the conservation of the species.
Phenotypic plasticity in the sailfin molly III: Geographic variation in reaction norms of growth and maturation to temperature and salinity
Authors: Travis Joseph , Trexler Joel C. 
Published: May 2024

AbstractPhenotypic plasticity, the ability of a single genotype to produce different phenotypes under different environmental conditions, plays a profound role in several areas of evolutionary biology. One important role is as an adaptation to a variable environment. While plasticity is extremely well documented in response to many environmental factors, there is controversy over how much of that plasticity is adaptive. Evidence is also mixed over how often conspecific populations display qualitative differences in the nature of plasticity. We present data on the reaction norms of growth and maturation to variation in temperature and salinity in male and female sailfin mollies (Poecilia latipinna) from three locally adjacent populations from South Carolina (SC). We compare these reaction norms to those previously reported in locally adjacent populations from north Florida (NF). In general, patterns of plasticity in fish from SC were similar to those in fish from NF. The magnitude of plasticity differed; fish from SC displayed less plasticity than fish from NF. This was because SC fish grew faster and matured earlier at the lower temperatures and salinities compared to NF fish. This is a countergradient pattern of variation, in which SC fish grew faster and matured earlier in conditions that would otherwise slow growth and delay maturity. Among fish from both regions, males were much less plastic than females, especially for length at maturity. While there was no detectable heterogeneity among populations from NF, males from one of the SC populations, which is furthest from the other two, displayed a qualitatively different response in age at maturity to temperature variation than did males from the other two SC populations. The pattern of population variation in plasticity within and among regions suggests that gene flow, which diminishes with distance in sailfin mollies, plays a critical role in constraining divergence in norms of reaction.
Sulthiame use in children with pharmacoresistant epilepsies: A retrospective study
Authors: Laliberté Alexandra , Berrahmoune Saoussen , Myers Kenneth A. 
Published: May 2024

AbstractObjectiveThis retrospective study aimed to assess the efficacy and tolerability of sulthiame as an add‐on treatment in children with pharmacoresistant epilepsies.MethodsAll patients with epilepsy who received sulthiame at Montreal Children's Hospital over an 11‐year period were included. Medical charts were reviewed, and extracted data included patient age and sex, seizure types, epilepsy syndrome, electroencephalography (EEG) reports, brain imaging reports, antiseizure treatments trialed, starting and final dose of sulthiame, duration of sulthiame treatment, adverse events attributed to sulthiame, and seizure frequency before and after sulthiame treatment. EEG studies were also analyzed and spike–wave index (SWI) in the first 10 min of sleep was calculated.ResultsSixteen patients were included, all of whom had pharmacoresistant epilepsies (mean of 9.9 trials of other antiseizure treatments). Six had genetic diagnoses, four had in utero/perinatal acquired brain injury, one had a suspected focal cortical dysplasia, and five were idiopathic. Ten patients had developmental and epileptic encephalopathy with spike–wave activation in sleep, three had Lennox–Gastaut syndrome, and one each had sleep‐related hyperkinetic epilepsy, self‐limited epilepsy with centrotemporal spikes, and mixed generalized and multifocal epilepsy. Of the 12 patients with uncontrolled seizures at the time of sulthiame initiation, 4 had improvement in seizure frequency, including 2 who became seizure free. Eight patients had EEG data available that allowed calculation of sleep SWI; from this group, SWI decreased from 81.1% +/− 17.6% to 45.1% +/− 36.5% (p = .007). The most common adverse events reported were somnolence/drowsiness, aggression, and increased seizure frequency. Of the patients with genetic etiologies, significant positive responses were seen in patients with pathogenic variants in NDUFS1 and SATB1.SignificanceThese data demonstrate the therapeutic potential of sulthiame, even in patients with highly pharmacoresistant epilepsy. Improvements may be seen in both seizure frequency and sleep SWI.
Peri‐ictal psychiatric manifestations in people with epilepsy: An umbrella review
Authors: Alva‐Diaz Carlos , Cabanillas‐Lazo Miguel , Navarro‐Flores Alba , Martinez‐Rivera Raisa N. , Valdeiglesias‐Abarca Maria , Acevedo‐Marino Krystel , Pacheco‐Barrios Kevin , Ruiz‐Garcia Ramiro , Burneo Jorge 
Published: May 2024

AbstractObjectiveWe aimed to conduct an umbrella review to summarize the existing evidence regarding the prevalence of peri‐ictal psychiatric manifestations (PM) in people with epilepsy (PWE) including pre‐ictal, ictal, and postictal stages.MethodsDatabases were searched up to June 2023 for systematic reviews (SR) of observational studies that included patients with epilepsy peri‐ictal PM. Data selection, data extraction, and risk of bias assessment (with the AMSTAR‐2 instrument) were performed by two independent reviewers. We performed a narrative synthesis using previous guidelines. We used a self‐developed decision table according to the GRADE system adapted for narrative outcomes if the certainty of outcomes was not determined by systematic review authors.ResultsFour SRs were included comprising 66 primary studies (n = 10 217). Three SRs evaluated one period (pre‐ictal, ictal, and postictal), and one did not determine it. During the pre‐ictal period, the more prevalent symptom was confusion, although with a low certainty (due to the heterogeneity and serious risk of bias). One systematic review that only included case reports evaluated the ictal period, finding mood/anxiety disorders, psychosis, and personality changes. The postictal period included the most PM (anxiety: 45.0% and depressive symptoms: 43.0%), with very low certainty, due to risk of bias, potential publication bias, heterogeneity, and failure to report the confidence intervals.SignificanceWith very low certainty, epileptic periods are characterized by a wide spectrum of PM, being postictal symptoms the most prevalent, predominantly anxiety, and depressive symptoms. Further understanding of these PM of epilepsy could improve the attention of the people with epilepsy.Plain Language SummaryIn this review of reviews, we summarize the frequency in which psychiatric manifestations occur in relation to an epileptic seizure. A total of 10 217 patients were reported in the reviews. The most common manifestations included symptoms of anxiety and depression, as well as changes in the normal behavior of the patient. These manifestations occurred most frequently right after the seizure finished.