cometadata/datacite-rtg-text-other-reclassification-records huggingface dataset:
Ab initio metadynamics determination of temperature-dependent free-energy landscape in ultrasmall silver clusters
Creators: name: Sucerquia, Daniel
name: Parra, Cristian
name: Cossio, Pilar
name: Lopez-Acevedo, Olga
Publisher: name: arXiv
Year: 2022
Subjects: subject: Materials Science (cond-mat.mtrl-sci)
subject: Statistical Mechanics (cond-mat.stat-mech)
subject: FOS: Physical sciences

description: Ab initio metadynamics enables extracting free-energy landscapes having the accuracy of first principles electronic structure methods. We introduce an interface between the PLUMED code that computes free-energy landscapes and enhanced-sampling algorithms and the ASE module, which includes several ab initio electronic structure codes. The interface is validated with a Lennard-Jones cluster free-energy landscape calculation by averaging multiple short metadynamics trajectories. We use this interface and analysis to estimate the free-energy landscape of Ag5 and Ag6 clusters at 10, 100 and 300 K with the radius of gyration and coordination number as collective variables, finding at most tens of meV in error. Relative free-energy differences between the planar and non-planar isomers of both clusters decrease with temperature, in agreement with previously proposed stabilization of non-planar isomers. Interestingly, we find that Ag6 is the smallest silver cluster where entropic effects at room temperature boost the non planar isomer probability to a competing state. The new ASE-PLUMED interface enables simulating nanosystem electronic properties at more realistic temperature-dependent conditions.
description: 17 pages, 7 figures
Smoothing Parameter and Model Selection for General Smooth Models
Creators: name: Wood, Simon N.
name: Pya, Natalya
name: Säfken, Benjamin
Publisher: name: Taylor & Francis
Year: 2017
Subjects: subject: Medicine
subject: Genetics
subject: FOS: Biological sciences
subject: Neuroscience
subject: Ecology
subject: 69999 Biological Sciences not elsewhere classified
subject: 19999 Mathematical Sciences not elsewhere classified
subject: FOS: Mathematics
subject: Inorganic Chemistry
subject: FOS: Chemical sciences

description: This article discusses a general framework for smoothing parameter estimation for models with regular likelihoods constructed in terms of unknown smooth functions of covariates. Gaussian random effects and parametric terms may also be present. By construction the method is numerically stable and convergent, and enables smoothing parameter uncertainty to be quantified. The latter enables us to fix a well known problem with AIC for such models, thereby improving the range of model selection tools available. The smooth functions are represented by reduced rank spline like smoothers, with associated quadratic penalties measuring function smoothness. Model estimation is by penalized likelihood maximization, where the smoothing parameters controlling the extent of penalization are estimated by Laplace approximate marginal likelihood. The methods cover, for example, generalized additive models for nonexponential family responses (e.g., beta, ordered categorical, scaled t distribution, negative binomial and Tweedie distributions), generalized additive models for location scale and shape (e.g., two stage zero inflation models, and Gaussian location-scale models), Cox proportional hazards models and multivariate additive models. The framework reduces the implementation of new model classes to the coding of some standard derivatives of the log-likelihood. Supplementary materials for this article are available online.
The good, the bad, and the unknown about job autonomy
Creators: name: Mücke, Simeon
Publisher: name: Universität Paderborn
Year: 2024

description: Arbeitsautonomie stellt seit Jahrzehnten ein zentrales Konzept in der Forschung zur Arbeitsgestaltung dar. Im Zuge der Veränderungen der Arbeitswelt in den letzten Jahrzehnten hat sich die Arbeitsautonomie jedoch zu einem sehr viel komplexeren und differenzierteren Arbeitsmerkmal entwickelt. Diese Dissertation fasst den bisherigen Forschungsstand zur Wirkung von Arbeitsautonomie auf Beschäftigte zusammen und erweitert frühere Forschung zur Arbeitsgestaltung in zweierlei Hinsicht. Erstens wird zwischen verschiedenen Formen von Autonomie unterschieden, die Wohlbefinden, Engagement und Leistung der Beschäftigten unterschiedlich beeinflussen. Zweitens werden eine Reihe von Kontextfaktoren identifiziert, die die Wirkungen der Arbeitsautonomie beeinflussen. Dadurch schließt diese Dissertation wichtige Forschungslücken im Bereich der Arbeitsgestaltung und kommt zu dem Schluss, dass wahrgenommene Autonomie am Arbeitsplatz für Mitarbeitende und Unternehmen eher von Vorteil als von Nachteil ist. Die Gewährung von Arbeitsautonomie wirkt sich positiv auf die Motivation und das Wohlbefinden der Mitarbeitenden aus und führt zu positivem Verhalten (z.B. zu einer besseren Arbeitsleistung). Es gibt jedoch auch eine Kehrseite der Autonomie, denn unter bestimmten Bedingungen können Mitarbeitende ihre Autonomie für negative Verhaltensweisen ausnutzen (z.B. für Zeitdiebstahl). Führungskräfte sollten daher die Form der Autonomie und die kontextuellen Bedingungen des Arbeitsplatzes berücksichtigen, wenn sie ihren Mitarbeitenden Autonomie gewähren.
description: Job autonomy has been a key concept in job design research for decades. However, as the nature of work has changed considerably over time, job autonomy has become a much more complex work characteristic. This dissertation takes stock of prior research on job autonomy and extends previous work design models in two ways. First, it distinguishes between different forms of autonomy that influence employee well-being, engagement and performance in unique ways. Second, it identifies a range of contextual factors that shape the effects of job autonomy. By addressing some of the unknowns about job autonomy, this dissertation suggests that job autonomy is more good than bad for employees and organizations. Granting employees job autonomy has favorable effects on employee motivation and well-being, which lead to positive behavior (i.e., job performance). However, there is also a downside to job autonomy, as under certain conditions employees may exploit their autonomy to engage in negative behaviors (i.e., time theft). Thus, managers should consider the form of autonomy and the contextual characteristics of the workplace before granting job autonomy to employees.
Smoothing parameter and model selection for general smooth models
Creators: name: Wood, Simon N.
name: Pya, Natalya
name: Säfken, Benjamin
Publisher: name: Taylor & Francis
Year: 2016
Subjects: subject: Medicine
subject: Genetics
subject: FOS: Biological sciences
subject: Neuroscience
subject: Ecology
subject: 69999 Biological Sciences not elsewhere classified
subject: 19999 Mathematical Sciences not elsewhere classified
subject: FOS: Mathematics
subject: Inorganic Chemistry
subject: FOS: Chemical sciences

description: This paper discusses a general framework for smoothing parameter estimation for models with regular likelihoods constructed in terms of unknown smooth functions of covariates. Gaussian random effects and parametric terms may also be present. By construction the method is numerically stable and convergent, and enables smoothing parameter uncertainty to be quantified. The latter enables us to fix a well known problem with AIC for such models, thereby improving the range of model selection tools available. The smooth functions are represented by reduced rank spline like smoothers, with associated quadratic penalties measuring function smoothness. Model estimation is by penalized likelihood maximization, where the smoothing parameters controlling the extent of penalization are estimated by Laplace approximate marginal likelihood. The methods cover, for example, generalized additive models for non-exponential family responses (for example beta, ordered categorical, scaled t distribution, negative binomial and Tweedie distributions), generalized additive models for location scale and shape (for example two stage zero inflation models, and Gaussian location-scale models), Cox proportional hazards models and multivariate additive models. The framework reduces the implementation of new model classes to the coding of some standard derivatives of the log likelihood.
A Channel to Form Fast-spinning Black Hole--Neutron Star Binary Mergers as Multi-messenger Sources
Creators: name: Hu, Rui-Chong
name: Zhu, Jin-Ping
name: Qin, Ying
name: Zhang, Bing
name: Liang, En-Wei
name: Shao, Yong
Publisher: name: arXiv
Year: 2022
Subjects: subject: High Energy Astrophysical Phenomena (astro-ph.HE)
subject: Solar and Stellar Astrophysics (astro-ph.SR)
subject: FOS: Physical sciences

description: After the successful detection of a gravitational-wave (GW) signal and its associated electromagnetic (EM) counterparts from GW170817, neutron star--black hole (NSBH) mergers have been highly expected to be the next type of multi-messenger source. However, despite the detection of several of NSBH merger candidates during the GW third observation run, no confirmed EM counterparts from these sources have been identified. The most plausible explanation is that these NSBH merger candidates were plunging events mainly because the primary BHs had near-zero projected aligned-spins based on GW observations. In view that NSs can be easily tidally disrupted by BHs with high projected aligned-spins, we study an evolution channel to form NSBH binaries with fast-spinning BHs, the properties of BH mass and spin, and their associated tidal disruption probability. We find that if the NSs are born firstly, the companion helium stars would be tidally spun up efficiently, and would thus finally form fast-spinning BHs. If BHs do not receive significant natal kicks at birth, these NSBH binaries that can merge within the Hubble time would have BHs with the projected aligned-spins $χ_{z}\gtrsim0.8$ and, hence, can certainly allow tidal disruption to happen. Even if significant BH kicks are considered for a small fraction of NSBH binaries, the projected aligned-spins of BHs are $χ_z\gtrsim0.2$. These systems can still be disrupted events unless the NSs are very massive. Thus, NS-first-born NSBH mergers would be promising multi-messenger sources. We discuss various potential EM counterparts associated with these systems and their detectability in the upcoming fourth observation run.
description: Minor changes to match the final version in ApJ
Spinor Boson Droplets Stabilized By Spin Fluctuations
Creators: name: Yogurt, T. A.
name: Keles, A.
name: Oktel, M. O.
Publisher: name: arXiv
Year: 2022
Subjects: subject: Quantum Gases (cond-mat.quant-gas)
subject: FOS: Physical sciences

description: Self-trapped droplets stabilized by quantum fluctuations have been experimentally realized in dipolar gases and binary Boson mixtures. We propose spinor Bose gases as another candidate for droplet formation in this work. For spin-1 gas, we find that spin fluctuations give a dilute but self-trapped state for two different order parameters where the mean-field picture predicts collapse. A polar droplet phase can be stabilized by spin fluctuations for both antiferromagnetic and ferromagnetic spin-dependent coupling. An antiferromagnetic droplet phase can be stabilized similarly with a negative quadratic Zeeman shift. Furthermore, the beyond mean-field energy of the system depends on the quadratic Zeeman coupling, which provides a mechanism to tune the droplet formation and its density. We discuss the parameters necessary for the experimental realization of such spinor droplets.
description: 8 pages, 4 figures
A Semiparametric Two-Sample Hypothesis Testing Problem for Random Graphs
Creators: name: Tang, Minh
name: Avanti Athreya
name: Sussman, Daniel L.
name: Lyzinski, Vince
name: Youngser Park
name: Priebe, Carey E.
Publisher: name: Taylor & Francis
Year: 2017
Subjects: subject: Neuroscience
subject: Evolutionary Biology
subject: FOS: Biological sciences
subject: 19999 Mathematical Sciences not elsewhere classified
subject: FOS: Mathematics
subject: Science Policy
subject: 111714 Mental Health
subject: FOS: Health sciences

description: Two-sample hypothesis testing for random graphs arises naturally in neuroscience, social networks, and machine learning. In this article, we consider a semiparametric problem of two-sample hypothesis testing for a class of latent position random graphs. We formulate a notion of consistency in this context and propose a valid test for the hypothesis that two finite-dimensional random dot product graphs on a common vertex set have the same generating latent positions or have generating latent positions that are scaled or diagonal transformations of one another. Our test statistic is a function of a spectral decomposition of the adjacency matrix for each graph and our test procedure is consistent across a broad range of alternatives. We apply our test procedure to real biological data: in a test-retest dataset of neural connectome graphs, we are able to distinguish between scans from different subjects; and in the C. elegans connectome, we are able to distinguish between chemical and electrical networks. The latter example is a concrete demonstration that our test can have power even for small-sample sizes. We conclude by discussing the relationship between our test procedure and generalized likelihood ratio tests. Supplementary materials for this article are available online.
Do Smart Glasses Dream of Sentimental Visions? Deep Emotionship Analysis for Eyewear Devices
Creators: name: Zhao, Yingying
name: Chang, Yuhu
name: Lu, Yutian
name: Wang, Yujiang
name: Dong, Mingzhi
name: Lv, Qin
name: Dick, Robert P.
name: Yang, Fan
name: Lu, Tun
name: Gu, Ning
name: Shang, Li
Publisher: name: arXiv
Year: 2022
Subjects: subject: Computer Vision and Pattern Recognition (cs.CV)
subject: FOS: Computer and information sciences

description: Emotion recognition in smart eyewear devices is highly valuable but challenging. One key limitation of previous works is that the expression-related information like facial or eye images is considered as the only emotional evidence. However, emotional status is not isolated; it is tightly associated with people's visual perceptions, especially those sentimental ones. However, little work has examined such associations to better illustrate the cause of different emotions. In this paper, we study the emotionship analysis problem in eyewear systems, an ambitious task that requires not only classifying the user's emotions but also semantically understanding the potential cause of such emotions. To this end, we devise EMOShip, a deep-learning-based eyewear system that can automatically detect the wearer's emotional status and simultaneously analyze its associations with semantic-level visual perceptions. Experimental studies with 20 participants demonstrate that, thanks to the emotionship awareness, EMOShip not only achieves superior emotion recognition accuracy over existing methods (80.2% vs. 69.4%), but also provides a valuable understanding of the cause of emotions. Pilot studies with 20 participants further motivate the potential use of EMOShip to empower emotion-aware applications, such as emotionship self-reflection and emotionship life-logging.
description: The EMO-Film dataset is available at: https://github.com/MemX-Research/EMOShip
Niching-based Evolutionary Diversity Optimization for the Traveling Salesperson Problem
Creators: name: Do, Anh Viet
name: Guo, Mingyu
name: Neumann, Aneta
name: Neumann, Frank
Publisher: name: arXiv
Year: 2022
Subjects: subject: Neural and Evolutionary Computing (cs.NE)
subject: FOS: Computer and information sciences

description: In this work, we consider the problem of finding a set of tours to a traveling salesperson problem (TSP) instance maximizing diversity, while satisfying a given cost constraint. This study aims to investigate the effectiveness of applying niching to maximize diversity rather than simply maintaining it. To this end, we introduce a 2-stage approach where a simple niching memetic algorithm (NMA), derived from a state-of-the-art for multi-solution TSP, is combined with a baseline diversifying algorithm. The most notable feature of the proposed NMA is the use of randomized improvement-first local search instead of 2-opt. Our experiment on TSPLIB instances shows that while the populations evolved by our NMA tend to contain clusters at tight quality constraints, they frequently occupy distant basins of attraction rather than close-by regions, improving on the baseline diversification in terms of sum-sum diversity. Compared to the original NMA, ours, despite its simplicity, finds more distant solutions of higher quality within less running time, by a large margin.
description: 14 pages
A semiparametric two-sample hypothesis testing problem for random graphs
Creators: name: Tang, Minh
name: Avanti Athreya
name: Sussman, Daniel L.
name: Lyzinski, Vince
name: Youngser Park
name: Priebe, Carey E.
Publisher: name: Taylor & Francis
Year: 2016
Subjects: subject: Genetics
subject: FOS: Biological sciences
subject: Neuroscience
subject: Physiology
subject: 19999 Mathematical Sciences not elsewhere classified
subject: FOS: Mathematics
subject: Science Policy
subject: 111714 Mental Health
subject: FOS: Health sciences

description: Two-sample hypothesis testing for random graphs arises naturally in neuroscience, social networks, and machine learning. In this paper, we consider a semiparametric problem of two-sample hypothesis testing for a class of latent position random graphs. We formulate a notion of consistency in this context and propose a valid test for the hypothesis that two finite-dimensional random dot product graphs on a common vertex set have the same generating latent positions or have generating latent positions that are scaled or diagonal transformations of one another. Our test statistic is a function of a spectral decomposition of the adjacency matrix for each graph and our test procedure is consistent across a broad range of alternatives. We apply our test procedure to real biological data: in a test-retest data set of neural connectome graphs, we are able to distinguish between scans from different subjects; and in the C.elegans connectome, we are able to distinguish between chemical and electrical networks. The latter example is a concrete demonstration that our test can have power even for small sample sizes. We conclude by discussing the relationship between our test procedure and generalized likelihood ratio tests.
Empirical Likelihood for Random Sets
Creators: name: Karun Adusumilli
name: Otsu, Taisuke
Publisher: name: Taylor & Francis
Year: 2017
Subjects: subject: Developmental Biology
subject: Cancer
subject: Inorganic Chemistry
subject: FOS: Chemical sciences
subject: Plant Biology
subject: FOS: Biological sciences

description: In many statistical applications, the observed data take the form of sets rather than points. Examples include bracket data in survey analysis, tumor growth and rock grain images in morphology analysis, and noisy measurements on the support function of a convex set in medical imaging and robotic vision. Additionally, in studies of treatment effects, researchers often wish to conduct inference on nonparametric bounds for the effects which can be expressed by means of random sets. This article develops the concept of nonparametric likelihood for random sets and its mean, known as the Aumann expectation, and proposes general inference methods by adapting the theory of empirical likelihood. Several examples, such as regression with bracket income data, Boolean models for tumor growth, bound analysis on treatment effects, and image analysis via support functions, illustrate the usefulness of the proposed methods. Supplementary materials for this article are available online.
Oxygen Deficient α-MoO3 with Promoted Adsorption and State-Quenching of H2O for Gas Sensor: A DFT Study
Creators: name: Huan, Changmeng
name: Wang, Pu
name: He, Binghan
name: Cai, Yongqing
name: Ke, Qingqing
Publisher: name: arXiv
Year: 2022
Subjects: subject: Materials Science (cond-mat.mtrl-sci)
subject: FOS: Physical sciences

description: Semiconducting oxides with reducible cations are ideal platforms for various functional applications in nanoelectronics and catalysts. Here we report an ultrathin monolayer alpha-MoO3 where tunable electronic properties and different gas adsorbing behaviors upon introducing the oxygen vacancies (VO). The unique property of alpha-MoO3 is that it contains three different types of oxygen atoms occupying three Wyckoff sites that are absent in other low-dimensional oxides and provides rich electronic hybridized states. The presence of VO triggers intermediate state in the gap at ~0.59 eV below the conduction band minimum and reduces the work function dramatically, together with new excitations at near infrared. The realigned Fermi level associated with the dangling state of VO reduces the neighboring Mo atoms and affects the gas adsorption thereafter. The binding energy of H2O molecules above VO is 2.5 times up to -0.75 eV compared with that of perfect lattice site and trends of transfer of electrons also reverse. The latter is related with the shallow localized state in the band gap due to H2O adsorbed above perfect MoO3 which becomes quenched upon adsorbing at the VO site. Those rich in-gap defective states in oxygen deficient MoO3, broadening the light absorption and promoting the uptake of water, are conductive to the application of alpha-MoO3 for optoelectronics, photothermal therapy, and sensor of moisture.
Effects of Defect on Work Function and Energy Alignment of PbI2: Implications for Solar Cell Applications
Creators: name: Chen, Hongfei
name: Yan, Hejin
name: Cai, Yongqing
Publisher: name: arXiv
Year: 2022
Subjects: subject: Materials Science (cond-mat.mtrl-sci)
subject: FOS: Physical sciences

description: Two-dimensional (2D) layered lead iodide (PbI2) is an important precursor and common residual species during the synthesis of lead-halide perovskites. There currently exist some debates and uncertainties about the effect of excess PbI2 on the efficiency and stability of the solar cell with respect to its energy alignment and energetics of defects. Herein, by applying the first-principles calculations, we investigate the energetics, changes of work function and the defective levels associated with the iodine vacancy (VI) and interstitial iodine (II) defects of monolayer PbI2 (ML-PbI2). We find that the PbI2 has a very low formation energy of VI of 0.77 and 0.19 eV for dilute and high concentration, respectively, reflecting coalescence tendency of isolated VI, much lower than that of vacancies in other 2D materials like phosphorene. Similar to VI, a low formation energy of II of 0.65 eV is found, implying a high population of such defects. Both defects generate in-gap defective levels which are mainly due to the unsaturated chemical bonds of p-orbitals of exposed Pb or inserted I. Such rich defective levels allow the VI and II as the reservoir or sinks of electron/hole carriers in PbI2. Our results suggest that the remnant PbI2 in perovskite MAPbI3 (or FAPbI3) would play dual opposite roles in affecting the efficiency of the perovskite: (1) Forming Schottky-type interface with MAPbI3 (or FAPbI3) in which the built-in potential would facilitate the electron-hole separation and prolong the carrier lifetime; (2) Acting as the recombination centers due to the deep defective levels. To promote the efficiency by the Schottky effect, our work reveals that the II defect is favored, and to reduce the recombination centers the VI defect should be suppressed. Our results shall be beneficial in improving strategies for the related optoelectronics applications.
Flatten the Li-ion Activation in Perfectly Lattice-matched MXene and 1T-MoS2 Heterostructures via Chemical Functionalization
Creators: name: Guan, Qiye
name: Yan, Hejin
name: Cai, Yongqing
Publisher: name: arXiv
Year: 2022
Subjects: subject: Materials Science (cond-mat.mtrl-sci)
subject: FOS: Physical sciences

description: MXene and its derivatives have attracted considerable attention for potential application in energy storage like batteries and supercapacitors owing to its ultrathin metallic structures. However, the complexity of the ionic and electronic dynamics in MXene based hybrids, which are normally needed for device integration, triggers both challenges and opportunities for its application. In this paper, as a prototype of metallic hybrids of MXene, heterostructures consisting of Ti3C2T2 (T= None, O and F atoms) and metallic MoS2 (1T phase) are investigated. Through density functional theory, we investigate the interfacial electronic variation, thermal activation, and anode performance in the lithium-ion battery (LIB) of Ti3C2T2/1T-MoS2. We found that different surface atomic groups in MXene can significantly alter the affinity, redox reaction and kinetics of Li atoms in the interface of the Ti3C2T2 and 1T-MoS2. Through examining the three possible pathways of Li by climbing image-nudged elastic band (CI-NEB) and ab-initio molecular dynamics (AIMD) simulation, the diffusion curve becomes significantly flattened from the naked to O- and F-terminated Ti3C2 MXene with activation barriers reducing from 0.80 to 0.22 and 0.29 eV, respectively, and room-temperature diffusion coefficients increasing from 1.20x10-6 to 2.75x10-6, 1.70x10-4 cm2 s-1, respectively. The functionalization with O or F eliminates the steric hindrance of Li intercalation by breaking the strong interaction between two layers and provides additional adsorption sites for Li diffusion in the meantime. Our work suggests that surface functional groups play a significant role in Ti3C2T2/1T-MoS2 modification and Ti3C2F2/1T-MoS2 with the high diffusion coefficient and theoretical capacity could be a promising anode material for LIBs.
Global calculation of two-neutrino double-$β$ decay within the finite amplitude method in nuclear density functional theory
Creators: name: Hinohara, Nobuo
name: Engel, Jonathan
Publisher: name: arXiv
Year: 2022
Subjects: subject: Nuclear Theory (nucl-th)
subject: FOS: Physical sciences

description: Two-neutrino double-beta ($2νββ$) decay has been used to constrain the neutron-proton part of effective interactions, which in turn is used to compute the nuclear matrix elements for neutrinoless double-beta decay, the observation of which would have important consequences for fundamental physics. We carefully examine $2νββ$ matrix elements within the proton-neutron quasiparticle random-phase approximation with nuclear energy density functionals. We work with functionals that are fit globally to single-beta-decay half-lives and charge-exchange giant-resonance energies, but not to $2νββ$ half-lives themselves, to evaluate the $2νββ$ nuclear matrix elements for all important nuclei, including those whose half-lives have not yet been measured. Such a comprehensive evaluation in large model spaces without configuration truncation requires an efficient computational scheme; we employ a double contour integration within the finite amplitude method. The results generally reproduce the nuclear matrix element extracted from half-lives well, without the use of any of those half-lives in the fitting procedure. We present predictions of the matrix elements in a total of 27 nuclei with half-lives that are still unmeasured.
description: 16 pages, 5 figures
Mutual modulation via charge transfer and unpaired electrons of catalyt-ic site for superior intrinsic activity of N2 reduction: from high-throughput computations assisted with machine learning perspective
Creators: name: Shu, Zheng
name: Yan, Hejin
name: Chen, Hongfei
name: Cai, Yongqing
Publisher: name: arXiv
Year: 2022
Subjects: subject: Materials Science (cond-mat.mtrl-sci)
subject: FOS: Physical sciences

description: Electrocatalysts of nitrogen reduction reaction (NRR) have attracted ever-growing attention due to its application for renewable energy alternative to fossil fuels. However, activation of inert N-N bond requires multiple complex charge injection which complicates the design of the catalysts. Here via combining atomic-scale screening and machine learning (ML) methods we explore the rational design of NRR single-atom catalysts (SACs) supported by molybdenum disulfide (MoS2). Our work reveals that the activity of NRR SACs is highly dependent on the number of unpaired d electrons of TM: positive samples with high activity favoring higher values while negative cases distributing at lower values, both varying with the doping conditions of the host. We find that the substitution of sulfur with boron can activate the intrinsic NRR activity of some TMs such as Ti and V which are otherwise inactive above pristine MoS2. Importantly, among the various de-scriptors used in ML, the charged state of adsorbed TM plays a key role in donating electron to pi-anti-bonding orbital of N2 via the back-donation mechanism. Our work shows a feasible strategy for rational design of NRR SACs and retrieval of the decisive feature of active catalysts.
Many-body topology of non-Hermitian systems
Creators: name: Kawabata, Kohei
name: Shiozaki, Ken
name: Ryu, Shinsei
Publisher: name: arXiv
Year: 2022
Subjects: subject: Strongly Correlated Electrons (cond-mat.str-el)
subject: Mesoscale and Nanoscale Physics (cond-mat.mes-hall)
subject: Quantum Physics (quant-ph)
subject: FOS: Physical sciences

description: Non-Hermiticity gives rise to unique topological phases that have no counterparts in Hermitian systems. Such intrinsic non-Hermitian topological phases appear even in one dimension while no topological phases appear in one-dimensional Hermitian systems. Despite the recent considerable interest, the intrinsic non-Hermitian topological phases have been mainly investigated in noninteracting systems described by band theory. It has been unclear whether they survive or reduce in the presence of many-body interactions. Here, we demonstrate that the intrinsic non-Hermitian topological phases in one dimension survive even in the presence of many-body interactions. We formulate a many-body topological invariant by the winding of the complex-valued many-body spectrum in terms of a U (1) gauge field (magnetic flux). As an illustrative example, we investigate the interacting Hatano-Nelson model and find a unique topological phase and skin effect induced by many-body interactions.
description: 12 pages, 4 figures
$μ$AFL: Non-intrusive Feedback-driven Fuzzing for Microcontroller Firmware
Creators: name: Li, Wenqiang
name: Shi, Jiameng
name: Li, Fengjun
name: Lin, Jingqiang
name: Wang, Wei
name: Guan, Le
Publisher: name: arXiv
Year: 2022
Subjects: subject: Cryptography and Security (cs.CR)
subject: Software Engineering (cs.SE)
subject: FOS: Computer and information sciences

description: Fuzzing is one of the most effective approaches to finding software flaws. However, applying it to microcontroller firmware incurs many challenges. For example, rehosting-based solutions cannot accurately model peripheral behaviors and thus cannot be used to fuzz the corresponding driver code. In this work, we present $μ$AFL, a hardware-in-the-loop approach to fuzzing microcontroller firmware. It leverages debugging tools in existing embedded system development to construct an AFL-compatible fuzzing framework. Specifically, we use the debug dongle to bridge the fuzzing environment on the PC and the target firmware on the microcontroller device. To collect code coverage information without costly code instrumentation, $μ$AFL relies on the ARM ETM hardware debugging feature, which transparently collects the instruction trace and streams the results to the PC. However, the raw ETM data is obscure and needs enormous computing resources to recover the actual instruction flow. We therefore propose an alternative representation of code coverage, which retains the same path sensitivity as the original AFL algorithm, but can directly work on the raw ETM data without matching them with disassembled instructions. To further reduce the workload, we use the DWT hardware feature to selectively collect runtime information of interest. We evaluated $μ$AFL on two real evaluation boards from two major vendors: NXP and STMicroelectronics. With our prototype, we discovered ten zero-day bugs in the driver code shipped with the SDK of STMicroelectronics and three zero-day bugs in the SDK of NXP. Eight CVEs have been allocated for them. Considering the wide adoption of vendor SDKs in real products, our results are alarming.
description: 44th International Conference on Software Engineering (ICSE 2022)
Empirical likelihood for random sets
Creators: name: Karun Adusumilli
name: Otsu, Taisuke
Publisher: name: Taylor & Francis
Year: 2016
Subjects: subject: Developmental Biology
subject: Cancer
subject: Plant Biology
subject: FOS: Biological sciences

description: In many statistical applications, the observed data take the form of sets rather than points. Examples include bracket data in survey analysis, tumor growth and rock grain images in morphology analysis, and noisy measurements on the support function of a convex set in medical imaging and robotic vision. Additionally, in studies of treatment effects, researchers often wish to conduct inference on nonparametric bounds for the effects which can be expressed by means of random sets. This article develops concept of nonparametric likelihood for random sets and its mean, known as the Aumann expectation, and proposes general inference methods by adapting the theory of empirical likelihood. Several examples, such as regression with bracket income data, Boolean models for tumor growth, bound analysis on treatment effects, and image analysis via support functions, illustrate the usefulness of the proposed methods.
A Longitudinal Mixed Logit Model for Estimation of Push and Pull Effects in Residential Location Choice
Creators: name: Steele, Fiona
name: Washbrook, Elizabeth
name: Charlton, Christopher
name: Browne, William J.
Publisher: name: Taylor & Francis
Year: 2016
Subjects: subject: Biotechnology
subject: Ecology
subject: FOS: Biological sciences
subject: 69999 Biological Sciences not elsewhere classified
subject: 19999 Mathematical Sciences not elsewhere classified
subject: FOS: Mathematics
subject: Inorganic Chemistry
subject: FOS: Chemical sciences
subject: Science Policy

description: We develop a random effects discrete choice model for the analysis of households’ choice of neighborhood over time. The model is parameterized in a way that exploits longitudinal data to separate the influence of neighborhood characteristics on the decision to move out of the current area (“push” effects) and on the choice of one destination over another (“pull” effects). Random effects are included to allow for unobserved heterogeneity between households in their propensity to move, and in the importance placed on area characteristics. The model also includes area-level random effects. The combination of a large choice set, large sample size, and repeated observations mean that existing estimation approaches are often infeasible. We, therefore, propose an efficient MCMC algorithm for the analysis of large-scale datasets. The model is applied in an analysis of residential choice in England using data from the British Household Panel Survey linked to neighborhood-level census data. We consider how effects of area deprivation and distance from the current area depend on household characteristics and life course transitions in the previous year. We find substantial differences between households in the effects of deprivation on out-mobility and selection of destination, with evidence of severely constrained choices among less-advantaged households. Supplementary materials for this article are available online.
Recherche empirique sur les processus de reequilibrage de l'attention dans le traitement des problemes educatifs
Creators: name: Wasserstein-Warnet, Marc M.
Publisher: name: Journal of Educational Thought / Revue de la Pensée Educative
Year: 2018

description: A growing number of researchers are reopening the issue of traditional conceptions related to strategies of problem treatment. Strictly deductive and ration a l approaches are described as inadequate for an educational world that must face up to, in many cases , a complexity of meanings : ill -structured situations, multiple objectives, conflicting and affective issue. The difficulty derives from the muddle of significances, diverse points of view on basic da ta, and thus from ways to address the problem. Efforts of centring/recentring and of heurism are required. This article suggests one unique method or mode of problem treatment, based on the identification and management of redirecting processes of attention. The article presents a discussion on data resulting from a research program on educational problem solving. The results of the study support theories which contend that, in the understanding of situations, a representation may work either as a tool or as an obstacle. Practically, the article identifies the main factor blocking understanding of a problem, and suggests four strategic ways to redirect attention: overcoming a ninstant or linear perception of time, interaction between the problem's components and its whole, search for the meaning or sense of a problem, and studying the potential influence of the give ns of a problem.
description: Journal of Educational Thought / Revue de la Pensée Educative, Vol 34 No 3 (2000)
Eternalism and the Problem of Hyperplanes
Creators: name: Slavov, Matias
Publisher: name: arXiv
Year: 2022
Subjects: subject: History and Philosophy of Physics (physics.hist-ph)
subject: FOS: Physical sciences

description: Eternalism is the view that the past, the present and the future exist simpliciter. A typical argument in favor of this view leans on the relativity of simultaneity. The 'equally real with' relation is assumed to be transitive between spacelike separated events connected by hyperplanes of simultaneity. This reasoning is in tension with the conventionality of simultaneity. Conventionality indicates that, even within a specific frame, simultaneity is based on the choice of the synchronization parameter. Hence the argument for eternalism is compromised. This paper lays out alternative eternalist strategies which do not hinge on hyperplanes. While we lack a rigorous proof for eternalism, there are still cogent reasons to prefer eternalism over presentism.
description: 12 pages, 5 figures
The Practice of Integrity Within the University
Creators: name: Calabrese, Raymond L.
name: Barton, Angela Calabrese
Publisher: name: Journal of Educational Thought / Revue de la Pensée Educative
Year: 2018

description: This paper examines the practice of integrity within the university and its relationship to university programs, faculty, and community. Integrity is framed within the construct of the university's social contract with the community. Examining integrity as occurring in faculty actions, programs, and the university's relationship to the community demonstrates the vibrant nature of organizational behavior through interdependent relationships within the university and in the university's relationship to the community. True stories are used to demonstrate the complex nature of organizational integrity and the difficulty the university and its members have aligning espoused values with theories-in-use. Aligning espoused values with theories in-use requires a commitment to ethical action and integrity to fulfill the tenets of the university's social contract.
description: Journal of Educational Thought / Revue de la Pensée Educative, Vol 34 No 3 (2000)
title: A Comparison of Virtual Reality Locomotion Techniques in Indoor Environments
Creators: name: Pospíšil, Pavel
Publisher: name: TU Wien
Year: 2023
Subjects: Virtual Reality
Locomotion
Indoor
User Study
Spatial Cognition

description: The proposed study explores diverse virtual reality (VR) locomotion techniques, categorized as motion-based, controller-based, and teleportation-based methods. With a focus on confined Virtual Indoor Environments (VIE) that integrate indoor cartography, 3D cartography, and VR, this research employs a within-subject design in static settings. Utilizing Unity-generated environments and HTC Vive Pro Eye headsets, controllers, and trackers, the study examines spatial cognition and user experiences to determine the suitability of the methods in this type of environment.
The Impact of a Natural Disaster on Classroom Curricula
Creators: name: Zevenbergen, Andrea A.
name: Sigler, Ellen A.
name: Duerre, Lori J.
name: Howse, Eva
Publisher: name: Journal of Educational Thought / Revue de la Pensée Educative
Year: 2018

description: This study examines classroom curricula and activities in the academic year sub sequent to a flooding disaster that led to school being canceled five week s before the usual end of the academic year. Fifty- seven elementary school teachers from five schools provided information regarding alterations they ma de in their curriculum in the academic year subsequent to the flood. Curricular adjustments took the form of additional review of information from the previous academic year and integration of flood related information into classroom curricula. Curricular adjustments made by teachers were found to vary as a function of the grade taught. Teachers in the earlies t grades made more alterations in their reading, writing, and expressive language instruction as compared to teachers in the more advanced grades. Teachers in the more advanced grades made more alterations in mathematics instruction than teachers in the earliest grades. Specific ways in which teachers included information regarding the flood into their curriculum included discussion, reading stories, drawing pictures, and writing essays and books on topics which related to floods . It is important to note that these post disaster interventions were unplanned; individual classroom teachers made decisions about if and how they would make alterations in their curriculum in the wake of the disaster the previous year. School districts may find it advantage to us to develop contingency plans in the event that a disaster or another significantly disruptive event does occur. We also recommend that school districts more ca r e fully document post-disaster educational experiences of their students within and outside of the school district, in order to learn more about what types of academic interventions are helpful to students after the occurrence of disaster.
description: Journal of Educational Thought / Revue de la Pensée Educative, Vol 34 No 3 (2000)
A longitudinal mixed logit model for estimation of push and pull effects in residential location choice
Creators: name: Steele, Fiona
name: Charlton, Elizabeth Washbrook Christopher
name: Charlton, Christopher
name: Browne, William J
Publisher: name: Taylor & Francis
Year: 2016
Subjects: subject: Ecology
subject: FOS: Biological sciences
subject: 69999 Biological Sciences not elsewhere classified
subject: 19999 Mathematical Sciences not elsewhere classified
subject: FOS: Mathematics
subject: Inorganic Chemistry
subject: FOS: Chemical sciences
subject: Science Policy

description: We develop a random effects discrete choice model for the analysis of households’ choice of neighbourhood over time. The model is parameterised in a way that exploits longitudinal data to separate the influence of neighbourhood characteristics on the decision to move out of the current area (“push” effects) and on the choice of one destination over another (“pull” effects). Random effects are included to allow for unobserved heterogeneity between households in their propensity to move, and in the importance placed on area characteristics. The model also includes area-level random effects. The combination of a large choice set, large sample size and repeated observations mean that existing estimation approaches are often infeasible. We therefore propose an efficient MCMC algorithm for the analysis of large-scale datasets. The model is applied in an analysis of residential choice in England using data from the British Household Panel Survey linked to neighbourhood-level census data. We consider how effects of area deprivation and distance from the current area depend on household characteristics and life course transitions in the previous year. We find substantial differences between households in the effects of deprivation on out-mobility and selection of destination, with evidence of severely constrained choices among less-advantaged households.
Joint scale-change models for recurrent events and failure time
Creators: name: Gongjun Xu
name: Chiou, Sy Han
name: Chiung-Yu Huang
name: Wang, Mei-Cheng
name: Yan, Jun
Publisher: name: Taylor & Francis
Year: 2016
Subjects: subject: Medicine
subject: Biotechnology
subject: 19999 Mathematical Sciences not elsewhere classified
subject: FOS: Mathematics
subject: Science Policy

description: Recurrent event data arise frequently in various fields such as biomedical sciences, public health, engineering, and social sciences. In many instances, the observation of the recurrent event process can be stopped by the occurrence of a correlated failure event, such as treatment failure and death. In this article, we propose a joint scale-change model for the recurrent event process and the failure time, where a shared frailty variable is used to model the association between the two types of outcomes. In contrast to the popular Cox-type joint modeling approaches, the regression parameters in the proposed joint scale-change model have marginal interpretations. The proposed approach is robust in the sense that no parametric assumption is imposed on the distribution of the unobserved frailty and that we do not need the strong Poisson-type assumption for the recurrent event process. We establish consistency and asymptotic normality of the proposed semiparametric estimators under suitable regularity conditions. To estimate the corresponding variances of the estimators, we develop a computationally efficient resampling-based procedure. Simulation studies and an analysis of hospitalization data from the Danish Psychiatric Central Register illustrate the performance of the proposed method.
Thermal release tape-assisted semiconductor membrane transfer process for hybrid photonic devices embedding quantum emitters
Creators: name: Haws, Cori
name: Guha, Biswarup
name: Perez, Edgar
name: Davanco, Marcelo
name: Song, Jin Dong
name: Srinivasan, Kartik
name: Sapienza, Luca
Publisher: name: arXiv
Year: 2022
Subjects: subject: Applied Physics (physics.app-ph)
subject: Materials Science (cond-mat.mtrl-sci)
subject: Optics (physics.optics)
subject: FOS: Physical sciences

description: Being able to combine different materials allows taking advantage of different properties and device engineering that cannot be found or exploited within a single material system. In quantum nano-photonics, one might want to increase the device functionalities by, for instance, combining efficient classical and quantum light emission available in III-V semiconductors, low-loss light propagation accessible in silicon-based materials, fast electro-optical properties of lithium niobate and broadband reflectors and/or buried metallic contacts for local electric field application or electrical injection of emitters. We propose a transfer printing technique based on the removal of arrays of free-standing membranes and their deposition onto a host material using a thermal release adhesive tape-assisted process. This approach is versatile, in that it poses limited restrictions on the transferred and host materials. In particular, we transfer 190 nm-thick GaAs membranes, with dimensions up to about 260$μ$m x 80$μ$m, containing InAs quantum dots, onto a gold substrate. We show that the presence of a back reflector combined with the etching of micro-pillars significantly increases the extraction efficiency of quantum light, reaching photon fluxes, from a single quantum dot line, exceeding 8 x 10$^5$ photons per second, which is four times higher than the highest count rates measured, on the same chip, from emitters outside the pillars. Given the versatility and the ease of the process, this technique opens the path to the realisation of hybrid quantum and nano-photonic devices that can combine virtually any material that can be undercut to realise free-standing membranes that are then transferred onto any host substrate, without specific compatibility issues and/or requirements.