bluuebunny/crossref_metadata_2025 huggingface dataset:
Pin1 inhibition improves the efficacy of ralaniten compounds that bind to the N-terminal domain of androgen receptor
Authors: Leung Jacky K. , Imamura Yusuke , Kato Minoru , Wang Jun , Mawji Nasrin R. , Sadar Marianne D.
Published: March 2021

Therapies for lethal castration-resistant prostate cancer (CRPC) are an unmet medical need. One mechanism underlying CRPC and resistance to hormonal therapies is the expression of constitutively active splice variant(s) of androgen receptor (AR-Vs) that lack its C-terminus ligand-binding domain. Transcriptional activities of AR-Vs and full-length AR reside in its N-terminal domain (NTD). Ralaniten is the only drug proven to bind AR NTD, and it showed promise of efficacy in Phase 1 trials. The peptidyl-prolyl isomerase Pin1 is frequently overexpressed in prostate cancer. Here we show that Pin1 interacted with AR NTD. The inhibition of Pin1 expression or its activity selectively reduced the transcriptional activities of full-length AR and AR-V7. Combination of Pin1 inhibitor with ralaniten promoted cell cycle arrest and had improved antitumor activity against CRPC xenografts in vivo compared to individual monotherapies. These findings support the rationale for therapy that combines a Pin1 inhibitor with ralaniten for treating CRPC.
Gaussian states of continuous-variable quantum systems provide universal and versatile reservoir computing
Authors: Nokkala Johannes , Martínez-Peña Rodrigo , Giorgi Gian Luca , Parigi Valentina , Soriano Miguel C. , Zambrini Roberta
Published: March 2021

Quantum reservoir computing aims at harnessing the rich dynamics of quantum systems for machine-learning purposes. It can be used for online time series processing while having a remarkably low training cost. Here, we establish the potential of continuous-variable Gaussian states of linear dynamical systems for quantum reservoir computing. We prove that Gaussian resources are enough for universal reservoir computing. We find that encoding the input into Gaussian states is both a source and a means to tune the nonlinearity of the overall input-output map. We further show that the full potential of the proposed model can be reached by encoding to quantum fluctuations, such as squeezed vacuum, instead of classical fields or thermal fluctuations. Our results introduce a research paradigm for reservoir computing harnessing quantum systems and engineered Gaussian quantum states.
Stimuli-responsive nanobubbles for biomedical applications
Authors: Xiong Ranhua , Xu Ronald X. , Huang Chaobo , De Smedt Stefaan , Braeckmans Kevin
Published: March 2021

This review presents an overview of the recent advances in the development of stimuli-responsive nanobubbles and their novel biomedical applications including bio-imaging, drug delivery and ablation of tumor tissues.
Constant-adiabaticity ultralow magnetic field manipulations of parahydrogen-induced polarization: application to an AA'X spin system
Authors: Rodin Bogdan A. , Eills James , Picazo-Frutos Román , Sheberstov Kirill F. , Budker Dmitry , Ivanov Konstantin L.
Published: March 2021

Magnetic field sweeps are used to transfer parahydrogen-induced polarization from hydrogen atoms onto heteronuclear spins such as carbon-13. In this work we describe and implement constant adiabaticity field sweep profiles for this purpose.
Al-Doped Fe2O3 nanoparticles: advanced anode materials for high capacity lithium ion batteries
Authors: Yuan Yongqing , Liang Shijie , Liu Weipei , Zhao Qiong , Peng Puguang , Ding Rui , Gao Ping , Sun Xiujuan , Liu Enhui
Published: March 2021

We successfully synthesized Al-Fe2O3 anode with high initial discharge capacity of 1210 mAh g−1 under 0.5 A g−1 and maintained around 900 mAh g−1 during the cycles. The doping of Al assists in the stability and electrochemical behavior of the whole electrode.
Compatibility assessment of solid ceramic electrolytes and active materials based on thermal dilatation for the development of solid-state batteries
Authors: Bertrand M. , Rousselot S. , Aymé-Perrot D. , Dollé M.
Published: March 2021

Using HT-XRD to measure thermal dilation of CE and AM and help selecting mechanically compatible couples for dense crackless ASSB.
Comparison and optimization of nanoscale extracellular vesicle imaging by scanning electron microscopy for accurate size-based profiling and morphological analysis
Authors: Cavallaro Sara , Hååg Petra , Viktorsson Kristina , Krozer Anatol , Fogel Kristina , Lewensohn Rolf , Linnros Jan , Dev Apurba
Published: March 2021

Nanoscale extracellular vesicles (EVs) have emerged as a valuable source of disease biomarkers. Here, we present a direct visual approach for their accurate morphological and size-based profiling by using scanning electron microscopy.
Modeling and design guidelines of high-temperature photoelectrochemical devices
Authors: Gutierrez Ronald R. , Haussener Sophia
Published: March 2021

A quasi-integrated high-temperature device composed of a high-temperature solar cell and a planar solid oxide electrolyzer for the generation of H2 and syngas was computationally evaluated. We assess feasibility and provide design guidelines for improved device performance.
Revealing the role of defects in graphene oxide in the evolution of magnesium nanocrystals and the resulting effects on hydrogen storage
Authors: Han Dong Ju , Kim Sangtae , Cho Eun Seon
Published: March 2021

The roles of graphene oxide scaffolds in the nucleation and growth of Mg nanocrystals and the consequent hydrogen storage properties are revealed. This work lays the foundation for design guidelines towards more optimized hydrogen storage composites.
A facile strategy for synthesis of porous Cu2O nanospheres and application as nanozymes in colorimetric biosensing
Authors: Zhu Ying , Zhang Zhilu , Song Xinyu , Bu Yuxiang
Published: March 2021

Using NaClO as an oxidant, urea was oxidized as carbon source to prepare the Cu–Mg-precursors, which further reacted with sodium ascorbate to form porous Cu2O NPs. A high sensitivity and excellent selectivity for colorimetric detection of glucose andl-cysteine has been developed based on the nanozyme.
A bicyclic S-adenosylmethionine regeneration system applicable with different nucleosides or nucleotides as cofactor building blocks
Authors: Popadić Désirée , Mhaindarkar Dipali , Dang Thai Mike H. N. , Hailes Helen C. , Mordhorst Silja , Andexer Jennifer N.
Published: March 2021

The polyphosphate-driven bicyclic S-adenosylmethionine (SAM) regeneration system uses S-methylmethionine as a ‘2-in-1’ methyl donor without producing by-products and can be run with SAM nucleobase analogues such as S-cytidyl- and S-inosylmethionine.
Termination dependence and electric field modification of band alignment in a CNT/CH3NH3PbI3 heterojunction
Authors: Tan Qiuhong , Wang Qianjin , Zhang Chao , Gao Kunpeng , Wang Yuanfangzhou , Qing Chen , Liu Yingkai , Yu Dapeng
Published: March 2021

The different charge carrier transfer processes as well as termination dependence of band alignment in the CNT/CH3NH3PbI3 heterojunction.
Organoselenium ligands for heterogeneous and nanocatalytic systems: development and applications
Authors: Arora Aayushi , Oswal Preeti , Kumar Rao Gyandshwar , Kumar Sushil , Kumar Arun
Published: March 2021

Organoselenium ligands have attracted great attention among researchers during the past two decades.
Quasilinear 3d-metal(i) complexes [KM(N(Dipp)SiR3)2] (M = Cr–Co) – structural diversity, solution state behaviour and reactivity
Authors: Weller Ruth , Müller Igor , Duhayon Carine , Sabo-Etienne Sylviane , Bontemps Sébastien , Werncke C. Gunnar
Published: March 2021

The synthesis of quasilinear metal(i) silylamides [KM(N(Dipp)SiR3)2] of chromium to cobalt, their diverse speciation in solid state and solution as well as their reactivity towards alkynes are reported.
Maleimide-functionalized metal–organic framework for polysulfide tethering in lithium–sulfur batteries
Authors: Burns David A. , Benavidez Angelica , Buckner Jessica L. , Thoi V. Sara
Published: March 2021

A novel chemical tethering strategy is shown to anchor polysulfides during lithium–sulfur battery cycling, resulting in high capacity and cyclability.
Protective interlayer for trapping polysulfides and a conducting host for sulfur: dual role of candle soot carbon for the development of high performance lithium–sulfur batteries
Authors: Bharti Vikram K. , Gangadharan Ananya , Kumar S. Krishna , Pathak Anil D. , Sharma Chandra S.
Published: March 2021

Candle soot was investigated as conducting host and inbuilt interlayer for lithium–sulfur batteries. The material showed outstanding electrochemical performance with a specific capacity of 667 mAh g−1 at 1C after 200 cycles.
Electrografting amines onto silver nanoparticle-modified electrodes for electroreduction of CO2 at low overpotential
Authors: Abdinejad Maryam , Santos da Silva Iranaldo , Kraatz Heinz Bernhard
Published: March 2021

Electroreduction of CO2 to CO and formate using highly stable electrografted amines onto silver-nanoparticle modified electrodes.
Biomass-based flexible nanoscale carbon fibers: effects of chemical structure on energy storage properties
Authors: Zheng Hao , Cao Qiping , Zhu Mengni , Xu Dang , Guo Haoyu , Li Yao , Zhou Jinghui
Published: March 2021

The preparation of flexible nano-scale carbon materials with good energy storage properties using biomass is a challenging task.
A dual-template strategy to engineer hierarchically porous Fe–N–C electrocatalysts for the high-performance cathodes of Zn–air batteries
Authors: Wang Dan , Xu Hao , Yang Peixia , Xiao Lihui , Du Lei , Lu Xiangyu , Li Ruopeng , Zhang Jinqiu , An Maozhong
Published: March 2021

MgO and ZnCl2 dual templates significantly optimize the accessibility of Fe–Nx sites and mass transfer.
Multi-scale integrated design and fabrication of ultrathin broadband microwave absorption utilizing carbon fiber/Prussian blue/Fe3O4-based lossy lattice metamaterial
Authors: Li Yuexuan , Duan Yugang , Kang Xiaoqing
Published: March 2021

Microwave absorption materials (MAMs) are specialist kinds of composites applied in stealth technology and electromagnetic interference (EMI).
The Moon at thermal infrared wavelengths: a benchmark for asteroid thermal models
Authors: Müller T. G. , Burgdorf M. , Alí-Lagoa V. , Buehler S. A. , Prange M.
Published: March 2021

Thermal-infrared measurements of asteroids, satellites, and distant minor bodies are crucial for deriving the objects’ sizes, albedos, and in some cases, also the thermophysical properties of the surface material. Depending on the available measurements and auxiliary data, such as visual light curves, spin and shape information, or direct size measurements from occultations or high-resolution imaging techniques, a range of simple to complex thermal models are applied to achieve specific science goals. However, testing these models is often a difficult process and the uncertainties of the derived parameters are not easy to estimate. Here, we make an attempt to verify a widely accepted thermophysical model (TPM) against unique thermal infrared (IR), full-disk, and well-calibrated measurements of the Moon. The data were obtained by the High-resolution InfraRed Sounder (HIRS) instruments on board a fleet of Earth weather satellites that serendipitously scan the surface of the Moon. We found 22 Moon intrusions, taken in 19 channels between 3.75 μm and 15.0 μm, and over a wide phase angle range from −73.1° (waxing Moon) to +73.8° (waning Moon). These measurements include the entire Moon in a single pixel, seen almost simultaneously in all bands. The HIRS filters are narrow and outside the wavelength regime of the Christiansen feature. The similarity between these Moon data and typical asteroid spectral-IR energy distributions allows us to benchmark the TPM concepts and to point out problematic aspects. The TPM predictions match the HIRS measurements within 5% (10% at the shortest wavelengths below 5 μm) when using the Moon’s known properties (size, shape, spin, albedo, thermal inertia, roughness) in combination with a newly established wavelength-dependent hemispherical emissivity. In the 5–7.5 μm and in the 9.5–11 μm ranges, the global emissivity model deviates considerably from the known lunar sample spectra. Our findings will influence radiometric studies of near-Earth and main-belt asteroids in cases where only short-wavelength data (from e.g., NEOWISE, the warm Spitzer mission, or ground-basedM-band measurements) are available. The new, full-disk IR Moon model will also be used for the calibration of IR instrumentation on interplanetary missions (e.g., for Hayabusa-2) and weather satellites.
Computation of free boundary minimal surfaces via extremal Steklov eigenvalue problems
Authors: Oudet Édouard , Kao Chiu-Yen , Osting Braxton
Published: March 2021

Recently Fraser and Schoen showed that the solution of a certain extremal Steklov eigenvalue problem on a compact surface with boundary can be used to generate a free boundary minimal surface, i.e., a surface contained in the ball that has (i) zero mean curvature and (ii) meets the boundary of the ball orthogonally (doi:10.1007/s00222-015-0604-x). In this paper, we develop numerical methods that use this connection to realize free boundary minimal surfaces. Namely, on a compact surface, Σ, with genus γ and b boundary components, we maximize σj(Σ, g) L(∂Σ, g) over a class of smooth metrics, g, where σj(Σ, g) is the jth nonzero Steklov eigenvalue and L(∂Σ, g) is the length of ∂Σ. Our numerical method involves (i) using conformal uniformization of multiply connected domains to avoid explicit parameterization for the class of metrics, (ii) accurately solving a boundary-weighted Steklov eigenvalue problem in multi-connected domains, and (iii) developing gradient-based optimization methods for this non-smooth eigenvalue optimization problem. For genus γ = 0 and b = 2, …, 9, 12, 15, 20 boundary components, we numerically solve the extremal Steklov problem for the first eigenvalue. The corresponding eigenfunctions generate a free boundary minimal surface, which we display in striking images. For higher eigenvalues, numerical evidence suggests that the maximizers are degenerate, but we compute local maximizers for the second and third eigenvalues with b = 2 boundary components and for the third and fifth eigenvalues with b = 3 boundary components.
Dual mobility for total hip arthroplasty revision surgery: A systematic review and metanalysis
Authors: Giacomo Placella , Giulia Bettinelli , Valerio Pace , Vincenzo Salini , Pierluigi Antinolfi
Published: March 2021

Introduction: Revision THA (R-THA) is thought to have a higher complication rate if compared to primary THA. Dual Mobility (DM) implants have been designed aiming for achieving greater stability, with good clinical results. However, scarce material can be found about the real improvements provided by this type of implant compared to traditional implant in Revisions of Total Hip Arthroplasties. Methods: A systematic review and meta-analysis of comparative studies were performed in December 2019. This was in accordance with the guidelines of Preferred Reporting Items for Systematic reviews and Meta-Analyses (PRISMA). Our primary outcome measure was overall survivorship and dislocation rate, either treated with a conservative method or requiring surgery. Results: Regarding the overall implant survival, we found a slight significant risk ratio, with a statistically meaningful difference between the two groups in questions in favour of the DM implant. A statistically significant difference in favour of the DM group turned out considering only the Dislocation rate Risk ratio and the aseptic loosening risk as well. No statistical difference was found between the two groups about the risk ratio of infection. Discussion: A steady increase of evidence is demonstrating the efficacy of using a DM cup system in THA revisions with low dislocation rates, but currently there is no study in the literature that demonstrates with statistically significant evidence. The main finding of the present study is that implant’s Survivor and prevention of dislocation at medium follow-up showed better results with a DM if compared to a fixed-bearing cup, for Revision THA.
Einbindung eines systemischen Pflegemodells in die gemeindenahe Psychiatrie
Authors: Beatrix Uhl Birgit
Published: March 2021

Die gemeindenahe Psychiatrie wird seit Jahren in vielen Institutionen angewendet und von den psychiatrischen Pflegekräften gut akzeptiert. Dennoch wird sie unterschiedlich umgesetzt und bringt unterschiedliche Ergebnisse mit sich. Im folgenden Fachartikel wird die Einbindung eines systemischen Pflegemodells in die gemeindenahe Psychiatrie beschrieben. Dabei wird zunächst die Vorgehensweise mithilfe des Modells nach Marie-Luise Friedemann dargestellt und anschließend ein Praxisbeispiel aus einem ambulanten Hilfetermin erläutert.
Pflegetherapeutisches Gruppenangebot
Authors: Meilwes Jolien
Published: March 2021

Um die Gruppeninterventionen an der LWL-Klinik Paderborn zu optimieren, führte unsere Autorin von 2017–2020 ein Projekt hierzu durch. Entstanden ist unter anderem ein Musterkonzept, das sie in diesem Artikel ebenso vorstellt wie praktische Maßnahmen, mit denen sich pflegetherapeutische Gruppenangebote etablieren lassen.
Interfacial stress characterization of GaN epitaxial layer with sapphire substrate by confocal Raman spectroscopy
Authors: Zhang Zengqi , Xu Zongwei , Song Ying , Liu Tao , Dong Bing , Liu Jiayu , Wang Hong
Published: March 2021

As an important wide-bandgap semiconductor, gallium nitride (GaN) has attracted considerable attention. This paper describes the use of confocal Raman spectroscopy to characterize undoped GaN, n-type GaN, and p-type GaN through depth profiling using 405-, 532-, and 638-nm wavelength lasers. The Raman signal intensity of the sapphire substrate at different focal depths is studied to analyze the depth resolution. Based on the shift of the E2H mode of the GaN epitaxial layer, the interfacial stress for different types of GaN is characterized and calculated. The results show that the maximum interfacial stress appears approximately at the junction of the GaN and the sapphire substrate. Local interfacial stress analysis between the GaN epitaxial layer and the substrate will be very helpful in furthering the applications of GaN devices.
Impact of oxygen on band structure at the Ni/GaN interface revealed by hard X-ray photoelectron spectroscopy
Authors: Mizushima Hirotaka , Arai Ryoji , Inaba Yuta , Yamashita Shunsuke , Yamaguchi Yudai , Kanitani Yuya , Kudo Yoshihiro , Hamaguchi Tatsushi , Koda Rintaro , Yanashima Katsunori , Ohkubo Tadakatsu , Hono Kazuhiro , Tomiya Shigetaka
Published: March 2021

To investigate the impact of oxygen on the band structure at the Ni/p-type GaN interface, the crystal structure and nanoscale impurity distributions were evaluated using transmission electron microscopy and three-dimensional atom probe (3DAP) analysis, respectively. These measurements revealed that the oxygen region existed approximately 5 nm from the GaN surface and that the oxygen concentration was equal to or higher than the Mg acceptor concentration. The band bending and photoelectron spectrum were then simulated using the Mg and oxygen concentration profiles obtained by 3DAP to consider the impact of the interfacial oxygen donors on the photoelectron spectrum measured using hard X-ray photoelectron spectroscopy (HAXPES). The precise band bending was then determined by fitting the simulated spectrum onto the experimental measurements. This showed that the oxygen donors at the interface modulated the band structure and decreased the energy barrier by at least 0.1 eV, which demonstrates the importance of considering the existence of oxygen at the interface. It is, therefore, essential to use techniques like 3DAP and HAXPES to evaluate both the nanoscale impurity distributions and the resulting band structure to fabricate higher-performance devices.
Investigating microwave loss of SiGe using superconducting transmon qubits
Authors: Sandberg Martin , Adiga Vivekananda P. , Brink Markus , Kurter Cihan , Murray Conal , Hopstaken Marinus , Bruley John , Orcutt Jason S. , Paik Hanhee
Published: March 2021

Silicon-germanium (SiGe) is a material that possesses a multitude of applications ranging from transistors to electro-optical modulators and quantum dots. The diverse properties of SiGe also make it attractive to implementations involving superconducting quantum computing. Here, we demonstrate the fabrication of transmon quantum bits on SiGe layers and investigate the microwave loss properties of SiGe at cryogenic temperatures and single photon microwave powers. We find relaxation times of up to 100 μs, corresponding to a quality factor Q above 4 M for large pad transmons. The high Q values obtained indicate that the SiGe/Si heterostructure is compatible with state-of-the-art performance of superconducting quantum circuits.
Phase domain boundary motion and memristance in gradient-doped FeRh nanopillars induced by spin injection
Authors: Temple Rowan C. , Rosamond Mark C. , Massey Jamie R. , Almeida Trevor P. , Linfield Edmund H. , McGrouther Damien , McVitie Stephen , Moore Thomas A. , Marrows Christopher H.
Published: March 2021

The B2-ordered alloy FeRh shows a metamagnetic phase transition, transforming from antiferromagnetic to ferromagnetic order at a temperature Tt∼380 K in bulk. In addition to temperature, the phase transition can be triggered by many means such as strain, chemical doping, or magnetic or electric fields. Its first-order nature means that phase coexistence is possible. Here, we show that a phase boundary in a 300-nm-diameter nanopillar, controlled by a doping gradient during film growth, is moved by an electrical current in the direction of electron flow. We attribute this to spin injection from one magnetically ordered phase region into the other driving the phase transition in a region just next to the phase boundary. The associated change in resistance of the nanopillar shows memristive properties, suggesting potential applications as memory cells or artificial synapses in neuromorphic computing schemes.
A lacunary tungstomolybdophosphate as an electronic pendulum: The “blue” electron under examination
Authors: Bandeira Nuno A. G. , Liu Huizhang , Calhorda Maria José
Published: March 2021

The photoreduction of a Keggin type lacunary tungstomolybdophosphate, α-(Bu4N)4[H3PW9Mo2O39], in acetonitrile, led to the formation of a monoreduced lacunary heteropoly anion, or a one electron reduced “heteropoly blue” species, whereby the added “blue” electron was captured by the molybdenum atoms. The magnetic properties and behavior of the “blue” electron were studied by a modified Evans nuclear magnetic resonance method (small downshift of the 31P signal) and variable-temperature electron paramagnetic resonance (g = 1.936 for MoV). The intermolecular exchange of the “blue” electron was limited by a geometrical factor, which requires the contact between Mo caps to exchange it between the heteropoly couple. The intramolecular exchange of the “blue” electron between Mo atoms was rather fast (5.3 × 109 s−1), with a rate of more than six orders of magnitude larger than the intermolecular exchange rate. Density functional theory was used to determine the most prevalent protonation sites in the mixed lacunary isomers with the aim of studying the intramolecular electron transfer pathway in the isolated [H4PW9Mo2O39]4− species. The singly occupied molecular orbital (SOMO) is essentially localized in one of the two nonequivalent molybdenum sites. The kinetics of the intramolecular electron exchange equilibrium MoV + MoVI → MoVI + MoV between the two molybdenum atoms bridged by an oxygen atom was found to be fast in agreement with the experimental result. The transition state is of mixed-valence type, with the SOMO delocalized over the Mo—O—Mo group. Spectroscopic parameters were found to be in fair agreement with experimental results.
Assessing the derivation of time parameters from branched polymer coarse-grain model
Authors: Clavier Germain , Blaak Ronald , Dequidt Alain , Goujon Florent , Devémy Julien , Latour Benoit , Garruchet Sébastien , Martzel Nicolas , Munch Étienne , Malfreyt Patrice
Published: March 2021

The parameterization of rheological models for polymers is often obtained from experiments via the top-down approach. This procedure allows us to determine good fitting parameters for homogeneous materials but is less effective for polymer mixtures. From a molecular simulation point of view, the timescales needed to derive those parameters are often accessed through the use of coarse-grain potentials. However, these potentials are often derived from linear model systems and the transferability to a more complex structure is not straightforward. Here, we verify the transferability of a potential computed from linear polymer simulations to more complex molecular shapes and present a type of analysis, which was recently formulated in the framework of a tube theory, to a coarse-grain molecular approach in order to derive the input parameters for a rheological model. We describe the different behaviors arising from the local topological structure of molecular sub-units. Coarse-grain models and mean-field based tube theory for polymers form a powerful combination with potentially important applications.
A multi-magneto-inductive sensor array system for real-time magnetic field imaging of ferromagnetic targets
Authors: Liu Huan , Zhao Changfeng , Wang Xiaobin , Wang Zehua , Ge Jian , Dong Haobin
Published: March 2021

In this Note, we develop a real-time magnetic field imaging system by employing a multi-magneto-inductive (MI) sensor array. The sensor array consists of 3 × 3 tri-axial MI sensors, which we constructed by using three sensor coils. Outputs from several rows of sensors are routed to a master-controller responsible for data pre-processing and data reconstruction. The data are streamed to a host computer via a universal serial bus interface, and the image can be generated and displayed at a rate of several frames per second. The magnetic field imaging is implemented on a knowledge of the MI sensors’ response, magnetic field perturbations, and the nature of the ferromagnetic object respecting permeability and conductivity. The performance of the system has been further evaluated by extensive numerical modeling of magnetic field distribution patterns with partial differential equation solution. The proposed magnetic field imaging system can be employed in many potential applications, for instance, medicine, security screening, quality assurance, and other areas of nondestructive evaluation, designs associated with magnetic fields, teaching, and research.
Adsorption of constitutional isomers of cyclic monoterpenes on hydroxylated silica surfaces
Authors: Huang Liubin , Frank Elianna S. , Riahi Saleh , Tobias Douglas J. , Grassian Vicki H.
Published: March 2021

We present a study of four monoterpene isomers (limonene, γ-terpinene, terpinolene, and α-pinene) that are prevalent in indoor environments and their interaction with the hydroxylated SiO2 surface, a model for the glass surface, by combining infrared spectroscopy and computational simulations. These isomers are molecularly adsorbed onto SiO2 through π-hydrogen bonds with surface hydroxyl groups. However, experimental results suggest that the strength of interaction of these compounds with the SiO2 surface varies for each isomer, with α-pinene showing the weakest interaction. This observation is supported by molecular dynamics simulations that α-pinene adsorbed on the SiO2 surface has lower free energy of desorption and a lower mass accommodation coefficient compared to other isomers. Additionally, our ab initio molecular dynamics simulations show lower π-hydrogen bonding probabilities for α-pinene compared to the other three constitutional isomers. Importantly, these interactions are most likely present for a range of other systems involving organic compounds and solid surfaces and, thus, provide a thorough framework for comparing the interactions of organic molecules on indoor relevant surfaces.
Design optimization of tensile-strained SiGeSn/GeSn quantum wells at room temperature
Authors: Chen Z. , Ikonic Z. , Indjin D. , Kelsall R. W.
Published: March 2021

A direct bandgap can be engineered in Ge-rich group-IV alloys by increasing Sn content and by introducing tensile strain in GeSn. Here, we combine these two routes in quantum well (QW) structures and systematically analyze the properties of SiGeSn/GeSn quantum wells for a range of Sn content, strain, and well width values, within realistic boundaries. Using the k⋅p method, and including L-valley within the effective mass method, we find that 13–16 nm is a preferred range of well widths to achieve high gain for tensile-strained SiGeSn/GeSn quantum wells. Within the range of the well widths, a loss ridge caused by inter-valence band absorption and free carrier absorption is found in the region of parameter space where Sn content and strain in the well are related as Sn(%)≈−7.71εxx(%)+17.13. Limited by a practical strain boundary of 1.7%, for a 14 nm quantum well, we find that 7.5±1% Sn and 1±0.2% strain is a promising combination to get a good net gain for photon transition energy higher than ∼0.42 eV. A maximum utilization of strain is preferred to obtain the best gain with lower energies (<0.42 eV). By comparing these designs with a compressive strain example, an engineered tensile structure shows a better performance, with a low threshold current density (1.42 kA/cm2). Finally, the potential benefit of p-doping of the tensile-strained GeSn QW is also discussed.
Hybrid fluid–particle modeling of shock-driven hydrodynamic instabilities in a plasma
Authors: Cai Hong-bo , Yan Xin-xin , Yao Pei-lin , Zhu Shao-ping
Published: March 2021

Shock-driven hydrodynamic instabilities in a plasma usually lead to interfacial mixing and the generation of electromagnetic fields, which are nonequilibrium processes coupling kinetics with meso- and macroscopic dynamics. The understanding and modeling of these physical processes are very challenging tasks for single-fluid hydrodynamic codes. This work presents a new framework that incorporates both kinetics and hydrodynamics to simulate shock waves and hydrodynamic instabilities in high-density plasmas. In this hybrid code, ions are modeled using the standard particle-in-cell method together with a Monte Carlo description of collisions while electrons are modeled as a massless fluid, with the electron heat flux and fluid–particle energy exchange being considered in the electron pressure equation. In high-density plasmas, Maxwell’s equations are solved using Ohm’s law instead of Ampère’s law. This hybrid algorithm retains ion kinetic effects and their consequences for plasma interpenetration, shock wave propagation, and hydrodynamic instability. Furthermore, we investigate the shock-induced (or gravity-induced) turbulent mixing between a light and a heavy plasma, where hydrodynamic instabilities are initiated by a shock wave (or gravity). This study reveals that self-generated electromagnetic fields play a role in the formation of baroclinic vorticity along the interface and in late-time mixing of the plasmas. Our results confirm the ability of the proposed method to describe shock-driven hydrodynamic instabilities in a plasma, in particular, nonequilibrium processes that involve mixing and electromagnetic fields at the interface.
Are multi-quasiparticle interactions important in molecular ionization?
Authors: Mejuto-Zaera Carlos , Weng Guorong , Romanova Mariya , Cotton Stephen J. , Whaley K. Birgitta , Tubman Norm M. , Vlček Vojtěch
Published: March 2021

Photo-emission spectroscopy directly probes individual electronic states, ranging from single excitations to high-energy satellites, which simultaneously represent multiple quasiparticles (QPs) and encode information about electronic correlation. The first-principles description of the spectra requires an efficient and accurate treatment of all many-body effects. This is especially challenging for inner valence excitations where the single QP picture breaks down. Here, we provide the full valence spectra of small closed-shell molecules, exploring the independent and interacting quasiparticle regimes, computed with the fully correlated adaptive sampling configuration interaction method. We critically compare these results to calculations with the many-body perturbation theory, based on the GW and vertex corrected GWΓ approaches. The latter explicitly accounts for two-QP quantum interactions, which have often been neglected. We demonstrate that for molecular systems, the vertex correction universally improves the theoretical spectra, and it is crucial for the accurate prediction of QPs as well as capturing the rich satellite structures of high-energy excitations. GWΓ offers a unified description across all relevant energy scales. Our results suggest that the multi-QP regime corresponds to dynamical correlations, which can be described via perturbation theory.
Quantum signatures for screening metavalent solids
Authors: Giri Deepesh , Williams Logan , Mukherjee Arpan , Rajan Krishna
Published: March 2021

The objective of this paper is to describe a new data-driven framework for computational screening and discovery of a class of materials termed “metavalent” solids. “Metavalent” solids possess characteristics that are nominally associated with metallic and covalent bonding (in terms of conductivity and coordination numbers) but are distinctly different from both because they show anomalously large response properties and a unique bond-breaking mechanism that is not observed in either covalent or metallic solids. The paper introduces the use of Hirshfeld surface analysis to provide quantum level descriptors that can be used for rapid screening of crystallographic data to identify potentially new “metavalent” solids with novel and emergent properties.
High-level coupled-cluster energetics by Monte Carlo sampling and moment expansions: Further details and comparisons
Authors: Deustua J. Emiliano , Shen Jun , Piecuch Piotr
Published: March 2021

We recently proposed a novel approach to converging electronic energies equivalent to high-level coupled-cluster (CC) computations by combining the deterministic CC(P;Q) formalism with the stochastic configuration interaction (CI) and CC Quantum Monte Carlo (QMC) propagations. This article extends our initial study [J. E. Deustua, J. Shen, and P. Piecuch, Phys. Rev. Lett. 119, 223003 (2017)], which focused on recovering the energies obtained with the CC method with singles, doubles, and triples (CCSDT) using the information extracted from full CI QMC and CCSDT-MC, to the CIQMC approaches truncated at triples and quadruples. It also reports our first semi-stochastic CC(P;Q) calculations aimed at converging the energies that correspond to the CC method with singles, doubles, triples, and quadruples (CCSDTQ). The ability of the semi-stochastic CC(P;Q) formalism to recover the CCSDT and CCSDTQ energies, even when electronic quasi-degeneracies and triply and quadruply excited clusters become substantial, is illustrated by a few numerical examples, including the F–F bond breaking in F2, the automerization of cyclobutadiene, and the double dissociation of the water molecule.
Fluctuation correction for the order–disorder transition of diblock copolymer melts
Authors: Beardsley T. M. , Matsen M. W.
Published: March 2021

The order–disorder transition (ODT) of diblock copolymer melts is evaluated for an invariant polymerization index of N¯=104, using field-theoretic simulations (FTS) supplemented by a partial saddle-point approximation for incompressibility. For computational efficiency, the FTS are performed using the discrete Gaussian-chain model, and results are then mapped onto the continuous model using a linear approximation for the Flory–Huggins χ parameter. Particular attention is paid to the complex phase window. Results are found to be consistent with the well-established understanding that the gyroid phase extends down to the ODT. Furthermore, our simulations are the first to predict that the Fddd phase survives fluctuation effects, consistent with experiments.
Predicted gene 31453 (
Authors: Zhou Yang , Zhang Xiaona , Xiong Suping , Zeng Xuhui , Zhang Xiaoning
Published: March 2021

Numerous long non-coding (lnc) RNAs are highly enriched or exclusively expressed in the mammalian testis, even in spermatids. Spermatid perinuclear RNA-binding protein (STRBP) can bind many RNAs, and loss of STRBP impairs male fertility. However, the functions of lncRNAs interacting with STRBP are unknown. In this study, the roles of one STRBP-interacting lncRNA, namely predicted gene 31453 (Gm31453), and its potential target gene encoding carboxypeptidase A5 (Cpa5) in spermatogenesis were determined using gene-knockout (KO) mice. Gm31453 and Cpa5 are located adjacent to each other on the same chromosome and are highly expressed in the testis. Gm31453 and Cpa5 are primarily expressed from secondary spermatocytes to elongated spermatids, implying their involvement in spermiogenesis. Although deletion of Gm31453 disturbed the expression of both its target and interacting gene, as indicated by decreased Cpa5 and increased Strbp mRNA levels, both Gm31453- and Cpa5-KO mice showed normal spermatogenesis and fertility, and had no detectable abnormalities in terms of testicular and epididymal development, sperm production morphology or motility, pregnancy rate or litter size. Thus, Gm31453 and Cpa5 are dispensable for spermatogenesis and male fertility in mice. Their involvement in spermatogenesis may be a fine-tuning role, regulating gene expression at the molecular level.
Least-cost targets and avoided fossil fuel capacity in India’s pursuit of renewable energy
Authors: Deshmukh Ranjit , Phadke Amol , Callaway Duncan S.
Published: March 2021

Significance

This study examines electricity and carbon mitigation costs associated with achieving aggressive renewable energy targets in India’s electricity grid in 2030. We find that wind-majority or balanced wind–solar targets have the lowest carbon mitigation costs, which invites revisiting India’s proposed solar-majority targets. Contrary to prevailing assumptions, achieving high renewable energy targets will not avert the need to build new fossil fuel power plants. However, building significant numbers of wind and solar plants (600 GW) will reduce how often fossil fuel power plants must run, holding India’s 2030 electricity emissions at its 2018 level at costs comparable to a fossil fuel-dominated grid. As costs decrease, battery storage can cost-effectively avert the need for new fossil fuel power plants.
Cingulo-opercular control network and disused motor circuits joined in standby mode
Authors: Newbold Dillan J. , Gordon Evan M. , Laumann Timothy O. , Seider Nicole A. , Montez David F. , Gross Sarah J. , Zheng Annie , Nielsen Ashley N. , Hoyt Catherine R. , Hampton Jacqueline M. , Ortega Mario , Adeyemo Babatunde , Miller Derek B. , Van Andrew N. , Marek Scott , Schlaggar Bradley L. , Carter Alexandre R. , Kay Benjamin P. , Greene Deanna J. , Raichle Marcus E. , Petersen Steven E. , Snyder Abraham Z. , Dosenbach Nico U. F.
Published: March 2021

Significance

Many studies have examined plasticity in the primary somatosensory and motor cortex during disuse, but little is known about how disuse impacts the brain outside of primary cortical areas. We leveraged the whole-brain coverage of resting-state functional MRI (rs-fMRI) to discover that disuse drives plasticity of distant executive control regions in the cingulo-opercular network (CON). Two complementary analyses, pulse censoring and pulse addition, demonstrated that increased functional connectivity between the CON and disused motor regions was driven by large, spontaneous pulses of activity appearing during disuse. These results point to a role for the CON in motor plasticity and reveal spontaneous activity pulses as a potential mechanism for maintaining and reorganizing the brain’s functional connections.
Assembly of a dsRNA synthesizing complex: RNA-DEPENDENT RNA POLYMERASE 2 contacts the largest subunit of NUCLEAR RNA POLYMERASE IV
Authors: Mishra Vibhor , Singh Jasleen , Wang Feng , Zhang Yixiang , Fukudome Akihito , Trinidad Jonathan C. , Takagi Yuichiro , Pikaard Craig S.
Published: March 2021

Significance

Short interfering RNAs (siRNAs) can inhibit mRNA translation or guide chromatin modifications that inhibit transcription, thus impacting gene regulation. In plants, transcriptional gene silencing involves siRNAs whose double-stranded (ds) precursors are generated by the coupled activities of NUCLEAR RNA POLYMERASE IV and RNA-DEPENDENT RNA POLYMERASE 2. We present evidence that Pol IV-RDR2 association involves contact between RDR2 and NRPD1, Pol IV’s largest catalytic subunit. As the only subunit never shared by Pol II or Pol IV, NRPD1 interaction accounts for RDR2's specific association with Pol IV. The positions of the protein docking sites suggest that Pol IV transcripts are generated in close proximity to RDR2’s catalytic site, enabling RDR2 to efficiently engage Pol IV transcripts and convert them into dsRNAs.
Natural variability contributes to model–satellite differences in tropical tropospheric warming
Authors: Po-Chedley Stephen , Santer Benjamin D. , Fueglistaler Stephan , Zelinka Mark D. , Cameron-Smith Philip J. , Painter Jeffrey F. , Fu Qiang
Published: March 2021

Significance

Climate models have, on average, simulated substantially more tropical tropospheric warming than satellite data, with few simulations matching observations. It has been suggested that this discrepancy arises because climate models are overly sensitive to greenhouse gas increases. Tropical tropospheric temperature trends from a large ensemble of simulations performed with a single climate model span a wide range that is solely due to natural climate variability. A subset of these simulations have warming rates in accord with satellite observations. Simulations with diminished tropical tropospheric warming due to climate variability exhibit characteristic patterns of surface warming that are similar to the observed record. Our results indicate that multidecadal variability can explain current model–observational differences in the rate of tropical tropospheric warming.
New insights into ice multiplication using remote-sensing observations of slightly supercooled mixed-phase clouds in the Arctic
Authors: Luke Edward P. , Yang Fan , Kollias Pavlos , Vogelmann Andrew M. , Maahn Maximilian
Published: March 2021

Significance

During secondary ice events, ice particle number concentrations in mixed-phase clouds can increase by orders of magnitude with profound implications for the cloud evolution. However, characterization of secondary ice events in the natural environment has been a challenge for the community for decades. We show the long-term frequency of secondary ice events in Arctic supercooled clouds for temperatures warmer than −

10

 
○

C, made possible by applying a remote-sensing technique to 6 y of data. Secondary ice events are found to occur preferentially in the presence of drizzle droplets, compared with the better-known rime-splintering process, causing up to a 1,000-fold enhancement in ice number concentration. These results provide critical insights for model parameterizations and future laboratory experiments.
Conservation of the HBV RNA element epsilon in nackednaviruses reveals ancient origin of protein-primed reverse transcription
Authors: Beck Jürgen , Seitz Stefan , Lauber Chris , Nassal Michael
Published: March 2021

Significance

Hepadnaviruses, including hepatitis B virus (HBV) as a major human pathogen, are small, enveloped DNA viruses, which replicate by reverse transcription of an RNA intermediate. Unlike retroviruses, which use tRNA as primer for reverse transcription, hepadnaviruses employ a unique protein-priming mechanism involving de novo synthesis of a DNA primer covalently attached to the viral polymerase. Here, we show that this mechanism is highly conserved on the molecular level in distantly related non-enveloped fish viruses which diverged from ancestral hepadnaviruses more than 400 Mya. The exceptional level of conservation and the absence of known homologous cellular mechanisms renders HBV protein priming a promising, yet unexplored, antiviral target for the development of novel therapeutics against this highly relevant pathogen.
An enzyme-based biosensor for monitoring and engineering protein stability in vivo
Authors: Ren Chang , Wen Xin , Mencius Jun , Quan Shu
Published: March 2021

Significance

Protein stability is central to the pathogenesis of several major human diseases and is the key to extensive research. Improved methods are needed for protein stability engineering. Here, we present a high-throughput screening strategy to stabilize proteins by linking their stabilities to the fluorescent readout of cells expressing an engineered bacterial enzyme. This strategy is generally applicable to proteins of different sources, sizes, and structural characteristics, including industrial-related enzymes and disease-related proteins. We also combined this strategy with deep mutational scanning to comprehensively understand how mutations shape the stability landscape of an important epigenetic enzyme. Our strategy expands the current toolbox of protein research and will also facilitate a variety of protein design.
Renewing the coal mining past
Authors: Cornips Leonie , van den Hengel Louis
Published: March 2021

This article examines how inhabitants of Heerlen, a town in the province of Limburg in the southeast of the Netherlands, renew the cultural memory of coal mining in the area through parodic linguistic and cultural practices linked to the (re)articulation of collective local and social identities. Heerlen became a center for the coal mining industry in the Netherlands in the late nineteenth and early twentieth centuries. The closure of the mines between 1965 and 1974 had devastating consequences for the economic, social, and cultural developments of the area. Recent years have seen a resurgence of interest in the region’s mining past, creating new momentum for Heerlen in its transition from a struggling former mining area to a city focusing on long-term socio-economic development and cultural innovation. In this context, new practices of cultural memory are emerging through local performances of language and culture that operate to reconstruct Heerlen’s coal mining past through parodic repetition. By discussing two case studies exemplifying the creative ways in which dominant accounts of the mining past are being rearticulated, we explain how the use of parody may serve to undermine the interacting social norms, identities, and hierarchies that have come to shape cultural memories of mining in communities historically defined by working-class and male-dominated labor. The article integrates linguistic and sociolinguistic research, studies of regional history, and theories of parody rooted in contemporary literary criticism and gender studies, to demonstrate the importance of place-bound practices of languageculture as a compelling force of linguistic and socio-cultural renewal.
A Theory of Distributed Number
Authors: Dali Myriam , Mathieu Eric
Published: March 2021

The objective of this book is to develop a deeper understanding of the form and interpretation of number. Using insights from Generative syntax and Distributed Morphology, we develop a theory of distributed number, arguing that number can be associated with several functional heads and that these projections exist depending on the features they specify. In doing so, we make a strong claim for a close mapping between the syntactic structure and the semantics in the noun phrase, since each node corresponds to a different interpretation of number. Despite some technical implementations, the book is accessible to linguists working outside any particular syntax-semantic framework, since we propose generalizations that are applicable in many, if not all, models of grammar. The book focuses on Arabic, but also discusses a number of languages including English, French, Ojibwe, Blackfoot, Hebrew, Japanese, Korean, Chinese, Turkish, Persian, and Western Armenian.