bluuebunny/crossref_metadata_2025_split huggingface dataset:
DFT and CIS(D) theoretical study on the ground and excited states of pentanitrogen cation
Authors: Mkadmh Ahmed M. 
Published: August 2020

AbstractDifferent isomers of N5+ were modeled at DFT(PBE0)/aug‐cc‐pV(Q + d)Z, and their ground(transition) state characteristics were assessed through frequency calculations. Single‐point energies were accomplished at PBE0/aug‐cc‐pV(5 + d)Z. Nonlinear optical susceptibilities (NLO) of isomers were accomplished using Firefly, while the linear optical invariant was examined using the finite‐field method, Firefly, and modified dipole field tensor in the presence of two different screening factors. The excited states, singlets and triplets, of were modeled at the CIS and CIS(D) and then their optical parameters were estimated at TDFT(PBE0)/aug‐cc‐pV(Q + d)Z using Firefly. The singlet is found the most stable isomer, with the inversional rate constant larger than that of the Cs isomer and high energy barrier with the triplet counterpart. Isomers 2, 3, and 4 are found local minima, while 5 and 6 are saddle points: transition states between equivalent invertomers. Energy calculations of the singlet and triplet isomers were in excellent agreement with the literature. An excellent correlation is found between the average polarizability and the impulse factor. Substantial variations were found between the singlet and triplet excited states in terms of energy, geometry, and optical properties from one side and with from the other side. Reactivity indices showed that N1 and N5 are the optimum nucleophilic and electrophilic reactivity sites.
Molecular structure determination of solid carbon dioxide phase IV at high pressures and temperatures based on Møller‐Plesset perturbation theory
Authors: Han Yanqiang , Liu Jinyun , Li Jinjin 
Published: August 2020

AbstractCarbon dioxide has attracted considerable attention owing to its physics and abundant polymorphs. Despite decades of extensive experiments and theoretical simulations, the structure and properties of carbon dioxide under extreme pressures and temperatures are yet to be properly understood. Particularly, the intermediate phase IV of solid carbon dioxide, which separates the molecular phases at low pressures from the non‐molecular phases at high pressures, has not been fully investigated, and its structure remains controversial. Here, based on the second‐order Møller‐Plesset perturbation (MP2) theory and the embedded fragment method, we study the crystal structure, equation of state, and Raman spectra of solid carbon dioxide phase IV at high pressures and temperatures. We demonstrate that the solid carbon dioxide phase IV is a molecular structure that remains in a molecular state rather than the bent state shown in other literature works, which is consistent with the experimental work by Datchi et al and denies the observed results by Park et al. The proposed work is of great significance in determining the structure of the high‐pressure phases of carbon dioxide and further exploring the new phase of molecular crystals.
Computational classification of core and outer fucosylation of N‐glycoproteins in human plasma using collision‐induced dissociation in mass spectrometry
Authors: Jeong Hoi Keun , Hwang Heeyoun , Kang Young‐Mook , Lee Hyun Kyoung , Park Gun Wook , Lee Ju Yeon , Kim Dong Geun , Lee Ji Won , Lee Sang Yoon , An Hyun Joo , Kim Jin Young , Yoo Jong Shin 
Published: August 2020

RationaleGlycoprotein fucosylation, one of the major posttranslational modifications, is known to be highly involved in proteins related to various cancers. Fucosylation occurs in the core and/or outer sites of N‐glycopeptides. Elucidation of the fucosylation type of N‐glycoproteins is therefore important. However, it has remained a challenge to classify the fucosylation types of N‐glycopeptides using collision‐induced dissociation (CID) tandem mass (MS/MS) spectra.MethodsThe relative intensities of the Y1F, Y2F, Y3F, and Y4F product ions in the CID‐MS/MS spectra of the IgG N‐glycopeptides were measured for core fucosylation. The Core Fucose Index (CFI) was then calculated by multiplication of the relative intensities with a weight factor from logistic regression to differentiate between the core and none fucosylation. From the relative intensities of the B2F and B3SF ions of the MS/MS spectra of the AGP N‐glycopeptides for outer fucosylation, the Outer Fucose Index (OFI) was calculated to differentiate between the outer and none fucosylation.ResultsIn order to classify core and/or outer fucosylation of N‐glycoproteins, we defined the fucosylation score (F‐score) by a sigmoidal equation using a combination of the CFI and the OFI. For application, we classified the fucosylation types of N‐glycoproteins in human plasma with 99.7% accuracy from the F‐score. Human plasma samples showed 54.4%, 33.3%, 10.3%, and 1.6% for none, core, outer, and dual fucosylated N‐glycopeptides, respectively. Core fucosylation was abundant at mono‐ and bi‐antennary N‐glycopeptides. Outer fucosylation was abundant at tri‐ and tetra‐antennary N‐glycopeptides. In total, 113 N‐glycopeptides of 29 glycoproteins from 3365 glycopeptide spectral matches (GPSMs) were classified for different types of fucosylation.ConclusionsWe established an F‐score to classify three different fucosylation types: core, outer, and dual types of N‐glycopeptides. The fucosylation types of 20 new N‐glycopeptides from 11 glycoproteins in human plasma were classified using the F‐score. Therefore, the F‐score can be useful for the automatic classification of different types of fucosylation in N‐glycoproteins of biological fluids including plasma, serum, and urine.
Review: An insight into coronaviruses: Challenges, security and scope
Authors: Shah Niyati , Davariya Vipul , Gupta Sanjeev K. , Gajjar Pankaj , Parmar Jitendra , D'Cruz Lancelot 
Published: August 2020

SummarySARS‐CoV2 is a novel coronavirus; the seventh of its species to infect humans. The spread of this virus emerged in Wuhan, China in late December, 2019. Since then, this virus has spread to more than 200 countries and has caused a worldwide pandemic. Being a new species of coronaviruses, any cure or vaccines for this virus has not yet been obtained. A large amount of scientific studies and clinical trials are being carried out across the world to find a potential vaccine for this virus. Current work reports a review of potential drugs and vaccines that may be effective against this virus. Different scientific therapies that may potentially be effective against the SARS‐CoV2 virus are also reviewed. The mechanisms of various drugs, their efficiency in various clinical trials and their side effects are also studied.
AMZ Driverless: The full autonomous racing system
Authors: Kabzan Juraj , Valls Miguel I. , Reijgwart Victor J. F. , Hendrikx Hubertus F. C. , Ehmke Claas , Prajapat Manish , Bühler Andreas , Gosala Nikhil , Gupta Mehak , Sivanesan Ramya , Dhall Ankit , Chisari Eugenio , Karnchanachari Napat , Brits Sonja , Dangel Manuel , Sa Inkyu , Dubé Renaud , Gawel Abel , Pfeiffer Mark , Liniger Alexander , Lygeros John , Siegwart Roland 
Published: August 2020

AbstractThis paper presents the algorithms and system architecture of an autonomous racecar. The introduced vehicle is powered by a software stack designed for robustness, reliability, and extensibility. To autonomously race around a previously unknown track, the proposed solution combines state of the art techniques from different fields of robotics. Specifically, perception, estimation, and control are incorporated into one high‐performance autonomous racecar. This complex robotic system, developed by AMZ Driverless and ETH Zürich, finished first overall at each competition we attended: Formula Student Germany 2017, Formula Student Italy 2018 and Formula Student Germany 2018. We discuss the findings and learnings from these competitions and present an experimental evaluation of each module of our solution.
Reduction of CO2 to Value‐Added Products on a Cu(II)‐Salen Complex Coated Graphite Electrocatalyst
Authors: Bose Paulomi , Mukherjee Chandan , Kumar Golder Animes 
Published: August 2020

AbstractThis work synthesizes a four‐coordinate Cu(II) complex {[CuII(LNH2)]; 1} of the tetradentate H2LNH2 ligand. The synthesized complex acted as an electrocatalyst for the CO2 conversion towards C1 and C2 products by activating the stable C−O bond. The catalyst ink (complex 1+DMF+Nafion; catalyst concentration ∼2 mg cm−2) was surface‐coated over the graphite plate to carry out the reduction reaction in a three‐electrode electrochemical system. An H‐type electrolyzer was employed in 0.5 M KHCO3 electrolyte solution at neutral pH in the carbonated system. A maximum amount of 36 % FE was achieved at −1.80 V vs. Ag/AgCl for 60 min of reaction. The total TON and TOF of the catalyst were calculated to be 9230 and 2.6 s−1, respectively. The CO2‐reduced products were obtained as HCOOH>CH3COOH>CH3OH>C2H5OH, which were formed through multiple–electrons transfer (2 e− to 12 e−) proton‐insertion reactions. The catalytic activity of the Cu(II) complex was enhanced by the presence of the terminal ‐NH2 anchoring‐group in the ligand backbone. The fact was confirmed by electrocatalytic CO2 conversion experiments in the presence of complex 2 {[CuII(L)]; 2} as the electrocatalyst, which did not contain the anchoring group in the salen ligand structure.
Green Preparation and Environmental Application of Porous Carbon Microspheres
Authors: Sun Zhiwei , Liu Yanhua , Srinivasakannan Chandrasekar 
Published: August 2020

AbstractPorous carbon microspheres (PCM) show bright application prospects in the fields of adsorption, supercapacitors, hydrogen storage, catalysis and sustained release. In this work, PCM were prepared by properly designed hydrothermal and activated processes using waste peanut shell as raw material. PCM maintained the size of hydrothermal carbon microspheres (HCM) with an ultra‐high specific surface area of 3126 m2⋅g−1 and a hierarchical pore structure from micropores to mesopores. X‐ray diffraction pattern and Raman spectrum indicated that the PCM were amorphous and locally graphitized. The adsorption test for methylene blue demonstrated that the PCM had a monolayer adsorption capacity of 1368 mg⋅g−1. The adsorption equilibrium was achieved at 3 h and reached 81.6% of the equilibrium adsorption amount in the initial 0.5 h. The adsorption thermodynamics analysis demonstrated that the adsorption was a spontaneous physicochemical process. In addition, the adsorption performance of PCM displayed satisfactory pH stability.
Flash Solid–Solid Synthesis of Silicon Oxide Nanorods
Authors: Yan Xiaoliang , Sun Wei , Wang Wu , Duchesne Paul N. , Deng Xiaonan , He Jiaqing , Kübel Christian , Li Ruifeng , Yang Deren , Ozin Geoffrey A. 
Published: August 2020

Abstract1D silicon‐based nanomaterials, renowned for their unique chemical and physical properties, have enabled the development of numerous advanced materials and biomedical technologies. Their production often necessitates complex and expensive equipment, requires hazardous precursors and demanding experimental conditions, and involves lengthy processes. Herein, a flash solid–solid (FSS) process is presented for the synthesis of silicon oxide nanorods completed within seconds. The innovative features of this FSS process include its simplicity, speed, and exclusive use of solid precursors, comprising hydrogen‐terminated silicon nanosheets and a metal nitrate catalyst. Advanced electron microscopy and X‐ray spectroscopy analyses favor a solid–liquid–solid reaction pathway for the growth of the silicon oxide nanorods with vapor–liquid–solid characteristics.
An Alternative Perspective towards Reducing the Risk of Engineered Nanomaterials to Human Health
Authors: Clift Martin J. D. , Jenkins Gareth J. S. , Doak Shareen H. 
Published: August 2020

AbstractTo elucidate the impact of human exposure to engineered nanomaterials, advanced in vitro models are a valid non‐animal alternative. Despite significant gains over the last decade, implementation of these approaches remains limited. This work discusses the current state‐of‐the‐art and how future developments can lead to advanced in vitro models better supporting nano‐hazard assessment.
Stabilizing Atomically Dispersed Catalytic Sites on Tellurium Nanosheets with Strong Metal–Support Interaction Boosts Photocatalysis
Authors: Shi Li , Ren Xiaohui , Wang Qi , Li Yunxiang , Ichihara Fumihiko , Zhang Hongwei , Izumi Yasuo , Ren Long , Zhou Wei , Yang Yang , Ye Jinhua 
Published: August 2020

AbstractThe utilization of appropriate supports for constructing single‐atom‐catalysts is of vital importance to achieve high catalytic performances, as the strong mutual interactions between the atomically dispersed metal atoms and supports significantly influence their electronic properties. Herein, it is reported that atomic cobalt species (ACS) anchored 2D tellurium nanosheets (Te NS) can act as a highly active single‐atom cocatalyst for boosting photocatalytic H2 production and CO2 reduction reactions under visible light irradiation, wherein Te NS serves as the ideal support material to bridge the light absorbers and ACS catalytic sites for efficient electron transfer. X‐ray absorption near‐edge structure spectroscopy reveals that the ACS are built by a Co center coordinated with five CoO bonding, which are anchored on Te NS through one CoTe bonding. The strong mutual interaction between the Te NS and ACS alters the electronic structure of Te NS, inducing the introduction of intermediate energy states, which act as trap sites to accommodate the photogenerated electrons for promoting photocatalytic reactions. This work may inspire further capability in designing other Te‐based single‐atom‐catalysts for highly efficient solar energy conversion.
Milkweed Establishment in Restored Central Missouri Prairie
Authors: Kurzejeski Eric W. , Vangilder Larry D. , Saltsgaver Nason L. , Hanks Wesley A. 
Published: August 2020

ABSTRACTThe decline of the Eastern North American monarch butterfly (Danaus plexippus) population continues to be a major concern among conservationists. Numerous publications and organizations suggest that establishing milkweed (Asclepias spp.), at a landscape scale, is necessary to increase the monarch population. The translocation of commercially grown containerized plugs is commonly recommended to establish milkweed. During 2017, we used a split‐plot design to examine the factors of age of prairie restoration, plant type, and land preparation method on survival of translocated milkweed in restored prairie in central Missouri, USA. Milkweeds were translocated to 16 0.81‐ha sites, half classified as young (<8 yr) and half as old (>9 yr) prairie restorations. We randomly selected 8 sites to establish bare‐root milkweed seedlings and 8 sites were planted with milkweed seedling plugs. Each site contained paired 0.4‐ha plots. At the plot level we tested 2 land preparation techniques, disking with the application of pre‐emergent herbicide and application of a grass herbicide. Milkweeds were planted at the density of 200 milkweeds/0.40 ha as suggested by the Missouri Monarch and Pollinator Conservation Plan. We conducted a census to determine milkweed survival 2 growing seasons after establishment. Two‐year survival of translocated bare‐root milkweed ( = 0.26, 95% CI = 0.12–0.49) was nearly 5 times greater than that of milkweed seedling plugs ( = 0.05, 95% CI = 0.02–0.13). Milkweed in disked plots had greater survival ( = 0.18, 95% CI = 0.10–0.31) than in plots treated with grass herbicide ( = 0.08, 95% CI = 0.04–0.16). Milkweed survival in older restored prairies ( = 0.07, 95% CI = 0.03–0.18) was lower than that in newer prairie plantings ( = 0.21, 95% CI = 0.09–0.41). Our results suggest translocation of bare‐root milkweed seedlings, combined with disking and application of pre‐emergent herbicide, is the preferred alternative. We suggest translocation of milkweed may be a feasible method of enhancing monarch habitat. However, meeting the challenge of restoring milkweed at recommended densities in established grasslands may be limited if milkweed seedling plugs are used. © 2020 The Wildlife Society.
Combining Noninvasive Electromagnetic and Hemodynamic Measures of Human Brain Activity
Authors: Lin Fa-Hsuan , Witzel Thomas , Hämäläinen Matti S. , Nummenmaa Aapo 
Published: August 2020

AbstractMagnetoencephalography (MEG) is directly sensitive to postsynaptic neuronal activity with the millisecond temporal resolution. MEG is ideally to complement functional MRI (fMRI), which measures hemodynamic responses secondary to neuronal activity with the millimeter spatial resolution, for noninvasive imaging of human brain function. Here, using the Minimum-Norm Estimate as an example, we review how fMRI can be integrated with MEG (and electroencephalography, EEG) source modeling and summarize potential advantages and pitfalls of this data fusion technique. Neurovascular coupling as the physiological basis for MEG/EEG/fMRI integration is also discussed. Ultimately, we expect to develop multimodal MEG/EEG/fMRI neuroimaging methodology for characterizing spatiotemporal functional connectivity in large-scale neural networks of the human brain with high sensitivity and accuracy.
Using Anatomical Human Body Model for FEM SAR Simulation of a 3T MRI System
Authors: Prokop Alexander , Wittig Tilmann , Morey Abhay 
Published: August 2020

AbstractSpecific absorption rate (SAR) is calculated according to the upcoming IEC/IEEE 62704-4 Standard for Determining the Peak Spatial-Average SAR in the Human Body from Wireless Communications Devices, 30 MHz–6 GHz: General Requirements for Using the Finite Element Method on a tetrahedral mesh and compared to results with the finite integration technique on the hexahedral mesh according to IEC/IEEE 62704-1. The Female Visible Human body model Nelly is applied in a generic magnetic resonance imaging (MRI) coil tuned for a 3 Tesla MRI system. Accuracy and computational effort are compared.
Profiling General-Purpose Fast Multipole Method (FMM) Using Human Head Topology
Authors: Pham Dung Ngoc 
Published: August 2020

AbstractIn this study, we characterize the performance of the fast multipole method (FMM) in solving the Laplace and Helmholtz equations. We use the FMM library developed by the group of Dr. L. Greengard. This version of the FMM algorithm is multilayer with no priori limit on the number of levels of the FMM tree, although, after about thirty levels, there may be floating point issues. A collection of high-resolution human head models is used as test objects. We perform a detailed analysis of the runtime and memory consumption of the FMM in a wide range of frequencies, problem sizes, and precisions required. Although we focus on two-manifold test cases, the results are generalizable to other topologies as well. The tests are conducted on both Windows and Linux platforms. The results obtained in this study can serve as a general benchmark for the performance of FMM. It can also be employed to pre-estimate the efficiency of numerical modeling methods (e.g., the boundary element method) accelerated by FMM.
Example of Steady-State Electric-Current Modeling of a Complicated Cellular Topology with Boundary Element Fast Multipole Method
Authors: Iyer Vishwanath , Wartman William A. , Nummenmaa Aapo , Makarov Sergey N. 
Published: August 2020

AbstractIn this study, we demonstrate the ability of the boundary element fast multipole method (BEM-FMM) to perform electrical modeling of a rather complicated microbiological surface topology in a reasonable amount of time. As an example, we consider a Computer Aided Design (CAD)-based SARS-CoV-2 spike glycoprotein structure. This structure is crucial to the mechanism by which the coronavirus attaches to a target object. Only classic DC steady-state modeling has been performed, in an isotropic continuous medium.
Improving Tumor-Treating Fields with Skull Remodeling Surgery, Surgery Planning, and Treatment Evaluation with Finite Element Methods
Authors: Mikic Nikola , Korshoej Anders R. 
Published: August 2020

AbstractTumor-treating fields (TTFields) are alternating fields (200 kHz) used to treat glioblastoma (GBM), which is one of the deadliest cancer diseases of all. Glioblastoma is a type of malignant brain cancer, which causes significant neurological deterioration and reduced quality of life, and for which there is currently no curative treatment. TTFields were recently introduced as a novel treatment modality in addition to surgery, radiation therapy, and chemotherapy. The fields are induced noninvasively using two pairs of electrode arrays placed on the scalp. Due to low electrical conductivity, significant currents are shielded from the intracranial space, potentially compromising treatment efficacy. Recently, skull remodeling surgery (SR-surgery) was proposed to address this issue. SR-surgery comprises the formation of skull defects or thinning of the skull over the tumor to redirect currents toward the pathology and focally enhance the field intensity. Safety and feasibility of this concept were validated in a clinical phase 1 trial (OptimalTTF-1), which also indicated promising survival benefits. This chapter describes the FE methods used in the OptimalTTF-1 trial to plan SR-surgery and assess treatment efficacy. We will not present detailed modeling results from the trial but rather general concepts of model development and field calculations. Readers are kindly referred to Wenger et al. [1] for a more general overview of the clinical implications and applications of TTFields modeling.
A Computational Parcellated Brain Model for Electric Field Analysis in Transcranial Direct Current Stimulation
Authors: Callejón-Leblic M. A. , Miranda Pedro C. 
Published: August 2020

AbstractRecent years have seen the use of increasingly realistic electric field (EF) models to further our knowledge of the bioelectric basis of noninvasive brain techniques such as transcranial direct current stimulation (tDCS). Such models predict a poor spatial resolution of tDCS, showing a non-focal EF distribution with similar or even higher magnitude values far from the presumed targeted regions, thus bringing into doubt the classical criteria for electrode positioning. In addition to magnitude, the orientation of the EF over selected neural targets is thought to play a key role in the neuromodulation response. This chapter offers a summary of recent works which have studied the effect of simulated EF magnitude and orientation in tDCS, as well as providing new results derived from an anatomically representative parcellated brain model based on finite element method (FEM). The results include estimates of mean and peak tangential and normal EF values over different cortical regions and for various electrode montages typically used in clinical applications.