bluuebunny/crossref_metadata_2025_split huggingface dataset:
Improving the heterointerface in hybrid organic–inorganic perovskite solar cells by surface engineering: Insights from periodic hybrid density functional theory calculations
Authors: Su Jun , Zhu Tao , Pauporté Thierry , Ciofini Ilaria , Labat Frédéric 
Published: April 2020

AbstractA periodic hybrid density functional theory computational strategy is presented to model the heterointerface between the methylammonium lead iodide (MAPI) perovskite and titanium dioxide (TiO2), as found in perovskite solar cells (PSC), where the 4‐chlorobenzoic acid (CBA) ligand is used to improve the stability and the band alignment at the interface. The CBA ligand acts as a bifunctional linker to efficiently connect the perovskite and the oxide moieties, ensuring the stability of the interface through Ti–O and Pb–Cl interactions. The computed density of states reveals that the perovskite contributes to the top of the valence band while the oxide contributes to the bottom of the conduction band with a direct bandgap of 2.16 eV, indicating a possible electron transfer from MAPI to TiO2. Dipole moment analysis additionally reveals that the CBA ligand can induce a favorable effect to improve band alignment and thus electron transfer from MAPI to TiO2. This latter has been quantified by calculation of the spin density of the reduced MAPI/CBA/TiO2 system and indicates an almost quantitative (99.94%) electron transfer from MAPI to TiO2 for the surface engineered system, together with an ultrafast electron injection time in the femtosecond timescale. Overall, the proposed DFT‐based computational protocol therefore indicates that surface engineering and the use of a bifunctional linker can lead to a better stability, together with improved band alignment and electron injection in PSC systems.
Accurate prediction of relative binding affinities of a series of HIV‐1 protease inhibitors using semi‐empirical quantum mechanical charge
Authors: Peng Cheng , Wang Jinan , Xu Zhijian , Cai Tingting , Zhu Weiliang 
Published: April 2020

AbstractA major challenge in computer‐aided drug design is the accurate estimation of ligand binding affinity. Here, a new approach that combines the adaptive steered molecular dynamics (ASMD) and partial atomic charges calculated by semi‐empirical quantum mechanics (SQMPC), namely ASMD‐SQMPC, is suggested to predict the ligand binding affinities, with 24 HIV‐1 protease inhibitors as testing examples. In the ASMD‐SQMPC, the relative binding free energy (ΔG) is reflected by the average maximum potential of mean force (<PMF>max) between bound and unbound states. The correlation coefficient (R2) between the <PMF>max and experimentally determined ΔG is 0.86, showing a significant improvement compared with the conventional ASMD (R2 = 0.52). Therefore, this study provides an efficient approach to predict the relative ΔG and reveals the significance of precise partial atomic charges in the theoretical simulations.
Medicinal signaling cells: A potential antimicrobial drug store
Authors: Hosseiniyan Khatibi Seyed Mahdi , Kheyrolahzadeh Keyvan , Barzegari Abolfazl , Rahbar Saadat Yalda , Zununi Vahed Sepideh 
Published: April 2020

AbstractMedicinal signaling cells (MSCs) are multipotent cells derived from mammalian bone marrow and periosteum that can be extended in culture. They can keep their ability in vitro to form a variety of mesodermal phenotypes and tissues. Over recent years, there has been great attention over MSCs since they can impact the organ transplantation as well as autoimmune and bacterial diseases. MSCs can secrete different bioactive factors such as growth factors, antimicrobial peptides/proteins and cytokines that can suppress the immune system and prevent infection via direct and indirect mechanisms. Moreover, MSCs are able to increase bacterial clearance in sepsis models by producing antimicrobial peptides such as defensins, cathelicidins, lipocalin and hepcidin. It is the aim of the present review to focus on the antibacterial effector functions of MSCs and their mechanisms of action against the pathogenic microbes.
A case of successful transarterial stenting for pseudoaneurysm after pancreaticoduodenectomy
Authors: Kitamura Fumimasa , Okabe Hirohisa , Yamashita Yo‐ichi , Miyata Tatsunori , Hayashi Hiromitsu , Imai Katsunori , Chikamoto Akira , Baba Hideo 
Published: April 2020

AbstractPostpancreaticoduodenectomy (PD) bleeding, which is reported to occur in 5–7%, is a major complication that often causes life‐threatening secondary events. A transarterial catheter technique with coil embolization is a widespread procedure that could potentially cause massive hepatic infarction and subsequent sepsis with hepatic abscess, which can be a fatal complication. Here, we introduce a new transarterial technique that uses a hemostat with a stent graft, which successfully rescued a patient had suffered post‐PD bleeding.
Relations between hepatobiliary scintigraphy findings and histopathological factors in patients with recurrent biliary colic
Authors: Ahn Hyein , Jang Si‐Hyong , Lee Hyun Ju , Lee Ji‐Hye , Jung Hae Il , Oh Mee‐Hye , Lee Sang Mi , Lee Jeong Won 
Published: April 2020

AbstractBackground/PurposeThe aim of the present study was to investigate the relationship between hepatobiliary scintigraphy findings and histopathological results in patients with recurrent biliary colic.MethodsWe retrospectively enrolled 107 patients who underwent hepatobiliary scintigraphy for recurrent biliary colic and subsequent cholecystectomy. According to the hepatobiliary scintigraphy findings, patients were categorized into a nonvisualization of gallbladder activity (nonvisualized GB) group, low gallbladder ejection fraction (GBEF) group, and normal GBEF group. Differences in histopathologic factors between the three groups were evaluated and multivariate logistic regression analyses were performed to identify histopathological predictors for hepatobiliary scintigraphy findings.ResultsThe nonvisualized group had a higher frequency of patients with empyema and severe infiltration by neutrophils, lymphoplasma cells, and eosinophils. The low GBEF group had a higher muscle‐to‐total wall thickness ratio and muscle‐to‐fibrosis thickness ratio of the gallbladder wall than those in the normal GBEF group. On multivariate logistic regression analyses, severe degrees of lymphoplasma cell infiltration and eosinophil infiltration were independent predictors for nonvisualization of gallbladder activity, and a higher muscle‐to‐fibrosis thickness ratio was an independent predictor for low GBEF.ConclusionsIn patients with recurrent biliary colic, nonvisualization of gallbladder activity on hepatobiliary scintigraphy was related to the degree of inflammation in the gallbladder, while low GBEF was related to muscular hypertrophy of the gallbladder.
Long‐term oncologic outcomes of robotic and open pancreatectomy in a national cohort of pancreatic adenocarcinoma
Authors: Nassour Ibrahim , Winters Sharon B. , Hoehn Richard , Tohme Samer , Adam Mohamed A. , Bartlett David L. , Lee Kenneth K. , Paniccia Alessandro , Zureikat Amer H. 
Published: April 2020

AbstractBackgroundRobotic pancreatectomy is gaining momentum; however, limited data exist on the long‐term survival of this approach for pancreatic ductal adenocarcinoma (PDAC). The objective of this study is to compare the long‐term oncologic outcomes of robotic pancreaticoduodenectomy (RPD) and robotic distal pancreatectomy (RDP) to open surgery in patients with PDAC.Study DesignRobotic and open pancreatectomy for stages I‐III PDAC were obtained from the 2010 to 2016 National Cancer Database.ResultsWe identified 17 831 pancreaticoduodenectomies and 2718 distal pancreatectomies of which 626 (4%) and 332 (12%) were robotic, respectively. There was no difference in median overall survival between RPD (22.0 months) and open pancreatoduodenectomy (21.8 months; logrank P = .755). The adjusted hazard ratio [HR] was 1.014 (95% confidence interval [CI]: 0.903‐1.139). The median overall survival for RDP (35.3 months) was higher than open distal pancreatectomy (ODP) (24.9 months; logrank P = .001). The adjusted HR suggests a benefit to RDP compared to ODP (HR, 0.744; 95% CI: 0.632‐0.868)ConclusionIn a national cohort of resected pancreatic adenocarcinoma, the robotic platform was associated with similar long‐term survival for pancreaticoduodenectomy, but improved survival for distal pancreatectomy.
A detailed analysis of the recurrence timing and pattern after curative surgery in patients undergoing neoadjuvant therapy or upfront surgery for gastric cancer
Authors: Agnes Annamaria , Biondi Alberto , Laurino Antonio , Strippoli Antonia , Ricci Riccardo , Pozzo Carmelo , Persiani Roberto , D'Ugo Domenico 
Published: April 2020

AbstractBackground and ObjectivesThe aim of this study was to determine whether the administration of neoadjuvant therapy (NAD) affects the incidence, timing, and pattern of recurrence in patients treated by curative gastrectomy.MethodsSixty‐nine patients undergoing NAD and R0 gastrectomy were compared with 198 patients undergoing upfront surgery using the propensity score matching (PSM) method. Disease‐free survival (DFS), disease‐specific survival (DSS), and progression‐free survival (PFS) analyses were conducted with a log‐rank test and Cox regression. Risk factors for recurrence were assessed by logistic regression.ResultsAmong 69 patients with NAD, 28 (40.6%) experienced recurrence, and signet‐ring cell (SRC) carcinoma was the only factor independently associated with recurrence.In the whole sample, NAD did not influence DFS, DSS, rate of recurrence, or PFS. After PSM, the variables associated with DFS were cN1, type of gastrectomy, the presence of SRCs, and the presence of lymphovascular invasion. Variables independently associated with recurrence were cN1, type of gastrectomy, and the presence of SRCs.ConclusionsNAD had no impact on DFS, DSS, or the pattern of recurrence in any patients with gastric cancer. To define a better treatment strategy, future studies should focus on subtypes that do not respond to the current neoadjuvant regimens.
Preoperative Prediction of Cervical Lymph Node Metastasis in Papillary Thyroid Carcinoma via Conventional and Contrast‐Enhanced Ultrasound
Authors: Tao Lingling , Zhou Wei , Zhan Weiwei , Li Weiwei , Wang Yi , Fan Jinfang 
Published: April 2020

ObjectivesTo investigate the independent risk factors for cervical lymph node metastasis (CLNM) in patients with papillary thyroid carcinoma (PTC) and establish a prediction model via conventional ultrasound (US) and contrast‐enhanced ultrasound (CEUS).MethodsA total of 275 patients with single PTC, who were admitted to our hospital from January 2016 to December 2018, were enrolled in this study. The clinical characteristics and features of the tumor on conventional US and CEUS were retrospectively analyzed. A binary logistic regression model was established, and the diagnostic efficacy of conventional US and CEUS was compared.ResultsThe binary logistic regression analysis showed that age younger than 38 years, size of 10.0 mm or greater, solid composition, peak of the nodule interior of 28.3750 or greater, and area under the curve (AUC) of the peripheral ring of less than 3.2500 were independent risk factors of CLNM (P < .05, for all). Prediction model: Logit (p) = −4.135 + 1.040 (age) + 1.920 (size) + 1.769 (composition) + 1.230 (peak of nodule interior) + 0.812 (AUC of peripheral ring). The model positively predicted CLNM at a value of L > −0.199. The AUC, sensitivity, and negative predictive value of the receiver operating characteristic curve for the model were 0.727, 71.7%, and 75.2%, respectively, which were significantly higher than those of conventional US (Z = −2.403; P = .016; Z = −5.330; P < .001; and Z = −2.390; P = .017). The specificity of the model was 73.7%, which was lower than that of conventional US (Z = 3.508; P < .001).ConclusionsThe preoperative prediction model established via conventional US and CEUS may be helpful to evaluate CLNM in patients with PTC and determine the appropriate treatment options.
Contrasting fine‐scale distributional patterns of zooplankton driven by the formation of a diatom‐dominated thin layer
Authors: Greer Adam T. , Boyette Adam D. , Cruz Valerie J. , Cambazoglu Mustafa Kemal , Dzwonkowski Brian , Chiaverano Luciano M. , Dykstra Steven L. , Briseño‐Avena Christian , Cowen Robert K. , Wiggert Jerry D. 
Published: April 2020

AbstractAlthough plankton thin layers have been described and modeled in a variety of environments, the physical structure surrounding the layer, associated biological rates, and distributions of multiple trophic levels are rarely examined simultaneously. Similar combinations of measurements, such as growth, mortality, and spatial relationships among plankton, are key to understanding how physical processes generating thin layers can influence abundances, composition, and predator‐prey interactions. An in situ imaging system was deployed along a southward‐oriented transect to describe the full ~ 2.3‐km extent of a thin layer arching from 8 to 4 m deep, with Chlorophyll a enhanced by an order of magnitude inside the layer (23.9 mg m−3 peak concentration). Physical oceanographic measurements, distributions of different plankton groups, and output from a high‐resolution model indicated that surface convergence and vertical shear drove the formation of the layer, which was dominated by Odontella sp. diatoms that were relatively scarce in the broader study region. Phytoplankton apparent growth (0.64 d−1) balanced microzooplankton grazing rates (0.52 d−1) within the layer, whereas grazing mortality (2.23 d−1) greatly exceeded phytoplankton growth (−0.39 d−1) outside the thin layer. Mesozooplankton had starkly differing distributions; copepods aggregated south of the layer near the surface, and doliolids followed the thin layer trajectory. A physical oceanographic model run over a 1‐month time period, including the time of sampling, indicated that similar surface convergences occurred frequently. Thin layers driven by convergence and shear may be common, with behavioral and buoyancy differences among plankton likely contributing to community structure and modification of trophic transfer.
Core–Shell Structured Cellulose Nanofibers/Graphene@Polypyrrole Microfibers for All‐Solid‐State Wearable Supercapacitors with Enhanced Electrochemical Performance
Authors: Chen Mengwei , Wu Bo , Li Dagang 
Published: April 2020

AbstractThanks to their considerable electrochemical and mechanical properties, fiber‐shaped supercapacitors have become the most potential energy storage devices for portable and wearable electronics in the future; however, challenges still exist in the pursuit of practical applications among them. In this work, ternary microfibers, which are composed of TEMPO‐oxidized cellulose nanofibers/reduced graphene oxide microfiber cores coated with polypyrrole shell layers, are successfully fabricated through industrializable and sustainable wet‐spinning and interfacial polymerization strategies. The prepared microfibers possess well‐defined microstructures and outstanding mechanical properties (559 MPa). When assembled into symmetrical all‐solid‐state fiber‐shaped supercapacitors (FSCs), they exhibit remarkable electrochemical properties (647 mF cm−2, 14.37 µWh cm−2 at 0.1 mA cm−2), prominent cycling stability (92.5% capacitance retention and 92.6% coulomb efficiency after 10 000 cycles), and extraordinary flexibility (no significant decay in capacitance after 5000 bending cycles), which are superior to all the congeneric FSCs reported to date. The prominent performances are ascribed to the synergistic effect of the well‐designed ternary system and synergistic effects between interior components. The advantages in electrochemical, mechanical, and industrial properties of the ternary FSCs can provide reference and boost the development of flexible energy storage applications.
Production of New Functionalized Polymer Nanoparticles and Use for Manufacture of Novel Nanobiocatalysts
Authors: Pinto Martina C. C. , Cipolatti Eliane P. , Manoel Evelin A. , Freire Denise M. G. , Becer Çağlar Remzi , Pinto José Carlos 
Published: April 2020

AbstractNew nanoparticles are synthesized through emulsion polymerization, using distinct comonomers (styrene, divinylbenzene, glycidyl methacrylate and pentafluorostyrene). Then, for the first time, two strategies are adopted to functionalize such nanoparticles using benzylamine and thiophenol: (i) after the manufacture of the nanoparticles; and (ii) in situ during the polymerization reaction. Afterwards, the functionalized nanoparticles are used as nanosupports for immobilization of lipase B from Candida antarctica and the performance of the novel nanobiocatalysts are evaluated. It is shown that the nanoparticles exhibit different properties (specific areas ranging from 34 m2 g−1 to 324 m2 g−1; and contact angles ranging from 29° to 126°), indicating that both procedures can be used to adjust the properties of the polymer supports. Moreover, the nanobiocatalysts are applied successfully in hydrolysis and esterification reactions, exhibiting higher activities than the non‐functionalized biocatalysts. It is also observed that more hydrophilic supports result in more active biocatalysts in hydrolysis (27 ± 1 U g−1) and intermediate hydrophobic matrices conduct to more active biocatalysts in esterification reactions (1564 ± 50 U g−1). It is shown that highly hydrophobic surfaces may cause a significant decrease in the activity of such biocatalysts, probably due to distortions on the enzyme active center and to more intense chemical partitioning effects.
Bioinspired Poly(vinyl alcohol) Film Actuator Powered by Water Evaporation under Ambient Conditions
Authors: Wang Sitong , Yan Shuang , Zhang Li , Zhao Huhu , Yang Tian , Li Feibo , Li Huanjun 
Published: April 2020

AbstractSoft humidity‐responsive materials are highly desirable for applications such as actuators, sensors, generators, and soft robots. However, it remains a huge challenge to develop a durable, cost‐effective, fast responsive version of such a smart material powered by water evaporation at ambient conditions. Herein, this challenge is addressed to demonstrate sustained response to humidity gradient from ambient water evaporation by using common poly(vinyl alcohol) (PVA) film as an actuator. The resultant PVA film displays strong mechanical properties in both dry and wet conditions, which cause rapid adsorption and desorption of water vapor to drive the film undergoing swift locomotion with flipping frequency of up to 65 r min‐1. Based on these features, a mimosa inspired humidity‐responsive actuator is developed which is far superior in response speed and durability than real mimosa. Furthermore, it is demonstrated that the film actuator can convert water evaporation energy into electricity when attached to a piezoelectric element.
Influence of the Stabilization Process on the Piezotronic Performance of Electrospun Silk Fibroin
Authors: Sencadas Vitor 
Published: April 2020

AbstractThe ability to provide the energy needed while keeping the product ergonomic, lightweight and non‐intrusive, is the ultimate challenge for wearable technologies. In this work, silk fibroin (SF) is electrospun and immersed in liquid methanol (MeOH) over 3 and 48 h. A phase transformation from water‐soluble α‐helix (silk I) to insoluble β‐sheets (silk II) is observed, increasing the protein crystallinity and the membrane stability against aqueous environments. The phase transformation from silk I to silk II leads to a reorganization of the polymer chains inside the protein fibers, which influences the dipolar reorientation of the SF molecules. A cost‐effective energy harvester device is built, showing an open‐circuit output voltage of 4.5 V, a power density around 1 µmW cm−2, with an efficiency up to 6%, and a mechano‐sensitivity of 0.078 ± 0.01 V kPa−1. This work provides new insights into the effect of the stabilization process of the SF membranes and its influence on the electroactive properties of the protein. Overall, the electromechanical and energy harvesting performance of the SF membranes opens new opportunities for applications as wearable self‐powered microelectronics, with the potential to be fully integrated inside clothing, with potential applications in personalized healthcare devices and sports training systems.
Chronic Neuroleptic‐Induced Parkinsonism Examined With Positron Emission Tomography
Authors: Galoppin Manon , Berroir Pierre , Soucy Jean‐Paul , Suzuki Yoshitaka , Lavigne Gilles J. , Gagnon Jean‐François , Montplaisir Jacques Y. , Stip Emmanuel , Blanchet Pierre J. 
Published: April 2020

AbstractBackgroundNeuroleptic drug‐induced parkinsonism (NIP) is a leading cause of parkinsonism, particularly in aging. Based on abnormal dopamine transporter scan results, individuals displaying chronic NIP are often diagnosed with Lewy‐body Parkinson's disease (PD), but this assumption needs further substantiation.ObjectiveTo quantitate the profile of striatal dopaminergic nerve terminal density in NIP relative to PD.MethodsWe used the positron emission tomography ligand [11C](+)‐dihydrotetrabenazine targeting vesicular monoamine transporter type 2 (VMAT2) binding sites and collected various clinical parameters (motor ratings, olfaction, polysomnography to document rapid eye movement sleep muscle activity, quantitative sensory testing for pain thresholds) possibly predicting binding results in patients older than age 50 living with schizophrenia spectrum disorders under long‐term stable antipsychotic drug treatment, with (N = 11) or without (N = 11) chart documention of chronic NIP, and compared them to healthy volunteers (N = 11) and others medicated for PD (N = 12).ResultsStriatal VMAT2 binding was dichotomous in the NIP group between those with spared (N = 5) or low (N = 6) PD‐like values. Striatal binding reduction in the low VMAT2‐NIP group was asymmetric without the gradient of maximal involvement in the posterior putamen typical of PD. Anosmia was the only nonmotor parameter measured matching the abnormal striatal VMAT2 binding status.ConclusionThese preliminary observations suggest that striatal VMAT2 binding is abnormal in a fraction of chronic NIP cases and differs in spatial distribution from PD. The possibility of a drug‐induced axonopathy and resultant synaptopathy, as well as the evolution of the binding deficit, warrant further longitudinal studies in a large cohort. © 2020 International Parkinson and Movement Disorder Society