bluuebunny/crossref_metadata_2025_split huggingface dataset:
A Many‐Body Perturbation Theory Approach to Energy Band Alignment at the Crystalline Tetracene–Silicon Interface
Authors: Klymenko Mykhailo V. , Tan Liang Z. , Russo Salvy P. , Cole Jared H. 
Published: August 2022

AbstractHybrid inorganic–organic semiconductor (HIOS) interfaces are of interest for new photovoltaic devices operating above the Shockley–Queisser limit. Predicting energy band alignment at the interfaces is crucial for their design, but represents a challenging problem due to the large scales of the system, the energy precision required and a wide range of physical phenomena that occur at the interface. To tackle this problem, many‐body perturbation theory in the non‐self‐consistent GW approximation, orbital relaxation corrections for organic semiconductors, and line‐up potential method for inorganic semiconductors which allows for tractable and accurate computing of energy band alignment in crystalline van‐der‐Waals hybrid inorganic–organic semiconductor interfaces are used. In this work, crystalline tetracene physisorbed on the clean hydrogen‐passivated 1 × 2 reconstructed (100) silicon surface is studied. Using this computational approach, it is found that the energy band alignment is determined by an interplay of the mutual dynamic dielectric screening of two materials and the formation of a dipole layer due to a weak hybridization of atomic/molecular orbitals at the interface. The significant role of the exchange‐correlation effects in predicting band offsets for the hybrid inorganic–organic semiconductor interfaces is also emphasized.
First‐Principles Investigation of Phase Stability in Substoichiometric Zirconium Carbide under High Pressure
Authors: Thiel Scott D. , Walsh James P. S. 
Published: August 2022

AbstractNaCl‐type carbides of the early transition metals can exhibit a substantial sub‐stoichiometry at the carbon site, impacting a host of bulk properties that depend upon carbon concentration including melting points, mechanical and elastic properties, and superconducting transition temperatures. Unfortunately, control over vacancies remains challenging with current preparation methods, motivating the search for new synthetic approaches that will allow for the prescription of specific vacancy configurations. Here, density functional theory is augmented with alloy cluster expansion to examine the structure and zero kelvin enthalpy of millions of structures across composition and pressure space. The results are used to examine how extreme pressures might be used to access novel ordered and disordered phases of ZrC, many of which have been calculated to be thermodynamically stable yet remain synthetically elusive. High pressure is shown to significantly reduce sub‐stoichiometry and drive the system toward fully stoichiometric ZrC. They examine the root of these changes and find that pressure exerts an influence over the distribution and abundance of specific nearest‐neighbor vacancy pairs. These results suggest that pressure is a powerful tool for the control of vacancies, and can offer a new synthetic handle on the bulk properties exhibited in this industrially important class of materials.
Tuning Ambipolarity of the Conjugated Polymer Channel Layers of Floating‐Gate Free Transistors: From Volatile Memories to Artificial Synapses
Authors: Yang Yu‐Ting , Wu Ying‐Sheng , He Waner , Tien Hsin‐Chiao , Yang Wei‐Chen , Michinobu Tsuyoshi , Chen Wen‐Chang , Lee Wen‐Ya , Chueh Chu‐Chen 
Published: August 2022

AbstractThree‐terminal synaptic transistor has drawn significant research interests for neuromorphic computation due to its advantage of facile device integrability. Lately, bulk‐heterojunction‐based synaptic transistors with bipolar modulation are proposed to exempt the use of an additional floating gate. However, the actual correlation between the channel's ambipolarity, memory characteristic, and synaptic behavior for a floating‐gate free transistor has not been investigated yet. Herein, by studying five diketopyrrolopyrrole–benzotriazole dual‐acceptor random conjugated polymers, a clear correlation among the hole/electron ratio, the memory retention characteristic, and the synaptic behavior for the polymer channel layer in a floating‐gate free transistor is described. It reveals that the polymers with balanced ambipolarity possess better charge trapping capabilities and larger memory windows; however, the high ambipolarity results in higher volatility of the memory characteristics, namely poor memory retention capability. In contrast, the polymer with a reduced ambipolarity possesses an enhanced memory retention capability despite showing a reduced memory window. It is further manifested that this enhanced charge retention capability enables the device to present artificial synaptic characteristics. The results highlight the importance of the channel's ambipolarity of floating‐gate free transistors on the resultant volatile memory characteristics and synaptic behaviors.
Implementing Complex Oxides for Efficient Room‐Temperature Spin–Orbit Torque Switching
Authors: Tang Aihua , Xu Teng , Liu Shengsheng , Liang Yuhan , Chen Hetian , Yan Dayu , Shi Youguo , Yu Pu , Yu Rong , Lin Yuanhua , Nan Tianxiang , Jiang Wanjun , Yi Di 
Published: August 2022

AbstractComplex oxides hosting 4d and 5d cations with significant spin–orbit coupling have recently been shown as promising materials for efficient spin‐charge interconversion. Through interfacing 4d and 5d oxides with magnet layers, a large spin–orbit torque (SOT) is reported. However, a room‐temperature SOT switching of perpendicular magnetization by using these oxides, which is essential for spintronic devices, is not demonstrated. Here, this is addressed yet missing aspect by studying heterostructures comprised of two representative complex oxides (4d SrRuO3 and 5d SrIrO3) and a compensated ferrimagnet FeGd with perpendicular magnetic anisotropy. A room temperature current‐induced SOT switching of perpendicular magnetization in both SrRuO3/FeGd and SrIrO3/FeGd bilayers, with the critical switching current density on the order of 106 A cm−2 is demonstrated. The SOT efficiencies of SrRuO3 and SrIrO3 are further quantified by using harmonic Hall voltage measurements. The results suggest that the strongly correlated oxides could be another promising platform for enabling energy‐efficient spin‐orbitronic applications.
Impact of the COVID‐19 pandemic on colorectal cancer surgery in Japan: Clinical Study Group of Osaka University―A multicenter retrospective study
Authors: Miyo Masaaki , Mizushima Tsunekazu , Nishimura Junichi , Hata Taishi , Tei Mitsuyoshi , Miyake Yuichiro , Kagawa Yoshinori , Noura Shingo , Ikenaga Masakazu , Danno Katsuki , Ogawa Atsuhiro , Chinen Yoshinao , Hata Tsuyoshi , Miyoshi Norikatsu , Takahashi Hidekazu , Uemura Mamoru , Yamamoto Hirofumi , Murata Kohei , Doki Yuichiro , Eguchi Hidetoshi ,   Clinical Study Group of Osaka University Colorectal Group
Published: August 2022

AbstractAimDue to the overwhelming spread of SARS‐CoV‐2 and its disruption of the healthcare system, delays and reduced numbers were reported for colorectal cancer screening, colonoscopies, and surgery during the COVID‐19 pandemic. This multicenter retrospective study investigated the still poorly understood impact of the COVID‐19 pandemic on colorectal cancer treatment in Japan.MethodsThis study was organized by the Clinical Study Group of Osaka University, which comprised 32 major institutions in Osaka. We retrospectively analyzed the number of surgeries and colonoscopies performed and the characteristics of patients who underwent surgery for colorectal cancer between March 2019 and February 2021. We compared data collected before and during the COVID‐19 pandemic. We also assessed the methods used for detecting colorectal cancer, including fecal occult blood test, abdominal symptoms, and anemia.ResultsThe COVID‐19 pandemic caused reductions in the annual numbers of surgeries (3569 vs 3198) and colonoscopies (67 622 vs 58 183) performed in the 2020 fiscal year, compared to the 2019 fiscal year. During the COVID‐19 pandemic, a significantly lower proportion of patients were treated for clinical stages ≤I (24.2% vs 26.9%; P = .011), compared to the proportion treated before the pandemic. Fecal occult blood tests for detecting colorectal cancer were used significantly less frequently during the COVID‐19 pandemic (26.2% vs 29.6%; P = .002). These trends were more significant in larger institutions.ConclusionThe COVID‐19 pandemic reduced the number of colonoscopies and surgeries performed for colorectal cancer and hindered the detection of asymptomatic early‐stage cancers, and its impact varied by hospital size.
Objective evaluation of facial features in Congolese newborns by facial measurements. The need for population‐specific measurements
Authors: Mubungu Gerrye , Roelants Mathieu , Lumaka Aimé , Makay Prince , Tshika Dahlie , Lubala Toni , Tshilobo Lukusa Prosper , Devriendt Koenraad 
Published: August 2022

AbstractThe evaluation of dysmorphism is often subjective because many continuous traits are not easily measured or lack normal values. Because many common morphologic profiles vary between populations, population‐specific reference ranges of relevant traits are needed. We aim to evaluate the objective assessment of facial dysmorphism in 553 Congolese newborns based on facial measurements. Measurements taken with a ruler were on average larger compared to those with a caliper, but the bias did not depend on the size of the measurement. We therefore introduced a correction factor that allows to use both techniques for facial measurements interchangeably in future studies. The outer canthal distance, palpebral fissure length, and mouth width were significantly larger in Congolese newborns (respectively mean 6.59 [SD 0.48]; mean 2.20 [SD 0.24]; mean 2.78 [SD 0.26]) when compared to references based on European newborns (respectively mean 3.59 [SD 1.76]; mean 4.20 [SD 2.26]; mean 0.47 [SD 1.21]), while the rest of measurements were significantly smaller. The interpupillary distance (IPD) calculated from inner canthal distance and outer canthal distance was not significantly different. We observed a poor agreement between clinical evaluation and measured features (kappa of 0.432). Clinicians were more likely to recognize a face as having wide‐spaced eyes when it had been recognized as such during the clinical examination, more than if the child had a high interpupillary distance. This suggests that the measured IPD is not precisely reflecting what is clinically evaluated as wide‐spaced eyes.
Expanding the genotypic and phenotypic landscapes of rhizomelic chondrodysplasia punctata type 3 (RCDP3) with two novel families, and a review of the literature
Authors: İli Ezgi Gökpınar , Gezdirici Alper , Di Pietro Erminia , Yergeau Christine , Braverman Nancy 
Published: August 2022

AbstractRhizomelic chondrodysplasia punctata (RCDP) are a group of peroxisomal disorders caused by plasmalogen synthesis defects. Patients with RCDP present with rhizomelic short stature, characteristic punctate epiphyseal calcifications, congenital cataracts, severe intellectual disability, seizures, and facial dysmorphism. Pathogenic variants in AGPS result in RCDP type 3 (RCDP3) which is an extremely rare disorder characterized by isolated ADHAPS deficiency. Six patients with RCDP3 have been identified, upto‐date. We report two new patients with RCDP3 and their novel variants, c.154dupG (p.Ala52GlyfsTer6) and c.637+1G>A, in the AGPS gene. We also present a review of previously reported RCDP3 patients.
Polycyclic Hydrocarbons from [4n]Annulenes: Correlation versus Hybridization Forces in the Formation of Diradicaloids
Authors: Moles Quintero Sergio , Haley Michael M. , Kertesz Miklos , Casado Juan 
Published: August 2022

AbstractThe conceptual connections between [4n] Hückel antiaromaticity, disjoint orbitals, correlation energy, pro‐aromaticity and diradical character for a variety of extended π‐conjugated systems, including some salient recent examples of nanographenes and polycyclic aromatic radicals, are provided based on their [4n]annulene peripheries. The realization of such structure–property relationships has led to a beneficial pedagogic exercise establishing design guidelines for diradicaloids. The antiaromatic fingerprint of the [4n]annulene peripheries upon orbital interactions due to internal covalent connectors gives insights into the diradicaloid property of a diversity of π‐conjugated molecules that have fascinated chemists recently.
New polyimides containing methyl benzamidobenzoate or dimethyl benzamidoisophthalate as bulky pendant groups. Effects on solubility, thermal and gas transport properties
Authors: Terraza Claudio A. , Cruz Yennier , Rodríguez Ary , Velázquez‐Tundidor María Victoria , Hauyon René A. , Rodríguez‐González Fidel E. , Niebla Vladimir , Aguilar‐Vega Manuel , Sulub‐Sulub Rita , Coll Deysma , Ortiz Pablo A. , Pérez Yasmín P. , Comesaña‐Gándara Bibiana , Tundidor‐Camba Alain 
Published: August 2022

AbstractThis work reports the synthesis of six new polyimides obtained by the reaction of two novel diamine monomers: methyl 4‐(3,5‐diaminobenzamido)benzoate and dimethyl 5‐(3,5‐diaminobenzamido)isophthalate, bearing one or two methyl ester groups in their phenyl rings, respectively, with three known dianhydrides, 4,4′‐(hexafluoroisopropylidene) diphatalic anhydride (6FDA), 4,4′‐(dimethylsilanediyl) dipthalic anhydride (SiDA) and 4,4′‐oxydiphthalic anhydride (ODPA). The polyimides were synthesized using the “two‐step” method, which first involves forming a poly(amic acid) precursor that is subsequently cyclodehydrated to form the imide linkage. The yields were higher than 95% in all cases, and the structural characterization was performed by spectroscopic techniques like FT‐IR, 1H, 13C, and 29Si NMR. In addition, the effect on the solubility in common organic solvents and thermal and gas transport properties of these polyimides were studied as a function of the nature of the respective side group and the dianhydride used.
Influence of different stirring setups on mass transport, gas hydrate formation, and scale transfer concepts for technical gas hydrate applications
Authors: Filarsky Florian , Hagelstein Maurice , Schultz Heyko J. 
Published: August 2022

AbstractThis contribution describes the influence of turbulent flow conditions in the liquid and/or gas phase and directly in the phase interface, different flow patterns (axial/radial), volume‐specific power inputs, mass‐specific energy consumptions, as well as volume‐specific mass transfer coefficients on the gas hydrate formation, derived from an experimental investigation of five different reactor setups. The results correspond to all fields of gas hydrate research, especially actually discussed technical hydrate applications, like hydrate‐based desalination, gas storage, gas separation, biogas and green hydrogen handling, carbon dioxide deposition, new phase transfer materials, and even electrical power supply. Two main objectives, first, to determine favorable hydrate forming conditions in stirred systems to provide competitive hydrate formation processes, and second, the search for a concept to enable the transfer of experimental results, for example, from a stirred reactor to a pipeline system for inhibitor research, through the targeted adjustment of similar and comparable turbulent flow conditions in different reactor setups could be achieved. So far, the targeted formation of gas hydrates has been investigated essentially from the point of view of optimizing the formation conditions with regard to pressure and temperature as well as the addition of auxiliary materials and promoters. In addition, some studies consider different reactor types and setups, for example, spray reactors or bubble columns. In many publications, stirred and cooled pressure autoclaves are described, whereby the gas and the liquid phase are brought into contact with each other by mixing to a greater or lesser extent by an agitator, then forming a solid gas hydrate phase. Often missing in previous research work is a systematic approach for determining the influence of flow conditions on gas hydrate formation. Many different influencing factors in a stirred reactor system can strongly affect the kinetics and formation of gas hydrates, for example, stirrer type, rotational frequency, stirrer and reactor geometry, and filling level. This is the starting point of the present investigation that deals with the influence of the flow conditions on the formation of gas hydrates. Tests were performed in a stirred autoclave to measure the effects of different stirrer configurations. The results obtained contribute to the explanation of the hydrate formation mechanism and can be used to optimize the targeted production of gas hydrates in technical hydrate applications. A rapid, immediate, hydrate formation is advantageous and can be achieved by suitable flow conditions in stirred reactors, which is successfully proven within this study contribution.
Analysis of shell anomalies in the Spanish upper cretaceous basal pan‐pleurodire Dortoka vasconica (Dortokidae)
Authors: Guerrero Andrea , Pérez‐García Adán 
Published: August 2022

AbstractThe study of pathological bone modifications of extinct organisms of lineages, which are still living today, in combination with extant representatives, allows to infer data about population dynamics, lifestyle, and diseases they were subject to. Pathological studies in turtles are extensive; however, these contributions are mainly focused on extant representative records of survival rates or on non‐skeletonized material, and do not generally include morphological descriptions, illustrations, or data concerning their etiology and pathogenesis. As a consequence, paleopathology in turtles remains relatively poorly understood, especially considering extinct forms. In this context, we herein analyze marks of possible pathological origin recognized in two disarticulated plastral plates of the Spanish freshwater basal pan‐pleurodiran turtle Dortoka vasconica (Dortokidae), from its type locality, the Upper Cretaceous (late Campanian‐early Maastrichtian) fossil site of Laño 1 (Treviño County, Burgos, Spain). As a result, information regarding the possible etiology, pathogenesis, and stages of healing of the marks studied here are provided. A probable infectious origin is recognized as the etiology in both plates, these marks being considered as pathologies. This study contributes to our understanding of pathologies in extinct turtle taxa, specifically a stem‐pleurodiran turtle.
Cytotoxic derivatives of dichloroacetic acid and some metal complexes
Authors: Hossain Mohammad , Roth Shayne , Dimmock Jonathan R. , Das Umashankar 
Published: August 2022

AbstractThis study outlines a number of studies of dichloroacetic acid (DCA) and some of its derivatives. Although DCA has low cytotoxic potencies, various structural modifications are described which result in potent cytotoxins. In particular, hybrid molecules created from DCA and other bioactive molecules whose modes of action differ from DCA are particularly promising as candidate anticancer agents. Considerable emphasis in this review is placed on various series of compounds that incorporate both platinum and DCA into their structures. In addition, the importance of the formulation of some of the bioactive compounds described herein is revealed.
Self‐assembling Peptides with Internal Ionizable Unnatural Amino Acids: A General Approach to pH‐responsive Peptide Materials
Authors: Asokan‐Sheeja Haritha , Yang Su , Adones Ashley A. , Chen Weike , Fulton Brandon B. , Chintapula Uday K. , Nguyen Kytai T. , Lovely Carl J. , Brautigam Chad A. , Nam Kwangho , Dong He 
Published: August 2022

AbstractSelf‐assembled peptides are an emerging family of biomaterials that show great promise for a range of biomedical and biotechnological applications. Introducing and tuning the pH‐responsiveness of the assembly is highly desirable for improving their biological activities. Inspired by proteins with internal ionizable residues, we report a simple but effective approach to constructing pH‐responsive peptide assembly containing unnatural ionic amino acids with an aliphatic tertiary amine side chain. Through a combined experimental and computational investigation, we demonstrate that these residues can be accommodated and stabilized within the internal hydrophobic compartment of the peptide assembly. The hydrophobic microenvironment shifts their pKa significantly from a basic pH typically found for free amines to a more biologically relevant pH in the weakly acidic range. The pH‐induced ionization and ionization‐dependent self‐assembly and disassembly are thoroughly investigated and correlated with the biological activity of the assembly. This new approach has unique advantages in tuning the pH‐responsiveness of self‐assembled peptides across a large pH range in a complex biological environment. We anticipate the ionizable amino acids developed here can be widely applicable to the synthesis and self‐assembly of many amphiphilic peptides with endowed pH‐responsive properties to enhance their biological activities toward applications ranging from targeted therapeutic delivery to proton transport.
Selenium‐Electrocatalytic Cyclization of 2‐Vinylanilides towards Indoles of Peptide Labeling
Authors: Zeng Shaogao , Fang Songlin , Cai Haiping , Wang Dong , Liu Weiliang , Hu Xinwei , Sun Pinghua , Ruan Zhixiong 
Published: August 2022

AbstractA novel selenium‐electrocatalytic intramolecular cyclization of 2‐vinylanilides for synthesis of functionalized indoles and azaindoles has been developed. In contrast to the previous synthetic methods, this sustainable protocol enabled unparalleled broad substrates scope for viable indoles with highly functional and sensitive groups by employing recyclable selenium catalyst, under mild, metal‐ and external‐oxidant‐free conditions. The approach can be used to the late‐stage modification of complex bioactive molecular system, thereby setting the stage for versatile syntheses of decorated indoles with peptide labeling. A plausible catalytic pathway was proposed.
Evaluation of fungal consortium lignozyme for biodelignification of agricultural residues
Authors: Kaur Gill Mandeep , Kocher Gurvinder Singh , Singh Panesar Alla 
Published: August 2022

AbstractTwo fungal cultures Pleurotus ostreatus (PAU03) and Phanerochaete chrysosporium (MTCC 787) were investigated for their ability to produce ligninolytic enzymes – mainly laccase (Lacc), manganese peroxidase (MnP) and lignin peroxidase (LiP) – under solid‐state fermentation (SSF) conditions, using corn stover as a substrate. Crude LiP, MnP, and Lacc demonstrated specific activity of 11.65 U/mg, 14.9 U/mg and 9.84 U/mg, respectively. The precipitation of crude extract by 70% acetone and subsequent Diethyl amino ethyl (DEAE)‐cellulose ion exchange chromatography resulted in 2.24, 1.23 and 2.60‐fold purification of LiP, MnP and Lac activities, respectively with corresponding specific activities of 26.14 U/mg (LiP), 18.33 U/mg (MnP) and 25.67 U/mg (Lacc) in the partially purified ligninozymes. The latter showed three distinct bands of 40–56 kDA when resolved with sodium dodecyl‐sulfate polyacrylamide gel electrophoresis (SDS‐PAGE). The optimum pH was 6.5 for Lacc and LiP, and 3.0 for MnP, with an optimum temperature of 40 °C. The partially purified laccase had Km of 0.044 mmol L−1/min and Vmax of 222.22 U/mL. Ca2+ and Mn2+ ions increased ligninozyme activity with an increase in concentration from 0.5–5 mmol L−1. Cu2+ ions inhibited ligninozyme activity. The ligninozyme‐assisted pretreatment of wheat straw, rice straw, corn stover, and corn cobs revealed delignification in the range of 70 to 80.3%. The corresponding cellulose and hemicellulose recovery ranged between 58.5 to 65.4% and 38.4 to 47.6%, respectively. © 2022 Society of Chemical Industry and John Wiley & Sons, Ltd.