cometadata/datacite-rtg-text-other-reclassification-records huggingface dataset:
Three-dimensional Stacking of Canted Antiferromagnetism and Pseudospin Current in Undoped Sr$_2$IrO$_4$: Symmetry Analysis and Microscopic Model Realization
Creators: name: Huang, Yun-Peng
name: Dong, Jin-Wei
name: Wang, Ziqiang
name: Zhou, Sen
Publisher: name: arXiv
Year: 2021
Subjects: subject: Strongly Correlated Electrons (cond-mat.str-el)
subject: FOS: Physical sciences

description: Recent optical second-harmonic generation experiments observed unexpected broken spatial symmetries in the undoped spin-orbit Mott insulator Sr$_2$IrO$_4$, leading to intensive debates on the nature of its ground state. We propose that it is a canted antiferromagnetism with a hidden order of circulating staggered pseudospin current. Symmetry analysis shows that a proper $c$-axis stacking of the canted antiferromagnetism and the pseudospin current lead to a magnetoelectric coexistence state that breaks the two-fold rotation, inversion, and time-reversal symmetries, consistent with experimental observations. We construct a three-dimensional Hubbard model with spin-orbit coupling for the five localized 5$d$ Wannier orbitals centered at Ir sites, and demonstrate the microscopic realization of the desired coexistence state in a wide range of band parameters via a combination of self-consistent Hartree-Fock and variational calculations.
description: 10 pages, 5 figures
Additional file 8 of Substructure-based neural machine translation for retrosynthetic prediction
Creators: name: Umit V. Ucak
name: Kang, Taek
name: Junsu Ko
name: Lee, Juyong
Publisher: name: figshare
Year: 2021
Subjects: subject: Artificial Intelligence and Image Processing
subject: FOS: Computer and information sciences

description: Additional file 8: Table S1. Hyperparameter settings. Hyperparameter settings for the best model. Table S2. Scoring of bioactively similar reactions. Assessment of candidate reactants lie in bioactively similar region.
MPEC 2024-S181 : 2024 SF5
Creators: name: Minor Planet Center Staff
Publisher: name: The Minor Planet Center
Year: 2024
Subjects: subject: Small Solar System bodies
valueUri: http://astrothesaurus.org/uat/1469
subject: 2024 SF5

description: The Minor Planet Electronic Circulars contain information on unusual minor planets, routine data on comets and natural satellites, and occasional editorial announcements.  They are published on behalf of Division F of the International Astronomical Union by the Minor Planet Center, Smithsonian Astrophysical Observatory, Cambridge, MA 02138, U.S.A.
The production of doubly charmed exotic hadrons in heavy ion collisions
Creators: name: Hu, Yuanyuan
name: Liao, Jinfeng
name: Wang, Enke
name: Wang, Qian
name: Xing, Hongxi
name: Zhang, Hui
Publisher: name: arXiv
Year: 2021
Subjects: subject: High Energy Physics - Phenomenology (hep-ph)
subject: High Energy Physics - Experiment (hep-ex)
subject: Nuclear Experiment (nucl-ex)
subject: Nuclear Theory (nucl-th)
subject: FOS: Physical sciences

description: Hadron spectroscopy provides direct physical measurements that shed light on the non-perturbative behavior of quantum chromodynamics (QCD). In particular, various exotic hadrons such as the newly observed $T_{cc}^+$ by the LHCb collaboration, offer unique insights on the QCD dynamics in hadron structures. In this letter, we demonstrate how heavy ion collisions can serve as a powerful venue for hadron spectroscopy study of doubly charmed exotic hadrons by virtue of the extremely charm-rich environment created in such collisions. The yields of $T_{cc}^+$ as well as its potential isospin partners are computed within the molecular picture for Pb-Pb collisions at center-of-mass energy $2.76~\mathrm{TeV}$. We find about three-order-of-magnitude enhancement in the production of $T_{cc}^+$ in Pb-Pb collisions as compared with the yield in proton-proton collisions, with a moderately smaller enhancement in the yields of the isospin partners $T_{cc}^0$ and $T_{cc}^{++}$. The $T_{cc}^+$ yield is comparable to that of the $X(3872)$ in the most central collisions while shows a considerably stronger decrease toward peripheral collisions, due to a "threshold" effect of the required double charm quarks for $T_{cc}^+$. Final results for their rapidity and transverse momentum $p_T$ dependence as well as the elliptic flow coefficient are reported and can be tested by future experimental measurements.
description: 6 pages, 3 figures
Phase locking and noise driven dynamics in a Josephson junction electronic analog
Creators: name: McConnell, Aeron
name: Idris, Sara
name: Opatosky, Brian
name: Amet, François
Publisher: name: arXiv
Year: 2021
Subjects: subject: Superconductivity (cond-mat.supr-con)
subject: FOS: Physical sciences

description: We present an electronic circuit whose dynamical properties emulate those of a resistively and capacitively shunted Josephson junction (RCSJ). We show how it reproduces the switching properties of a shunted junction and its dependence on the quality factor. A thermal noise source is then used to characterize the temperature dependence of the phase dynamics. In the presence of an AC drive, phase locking is observed at integer and rational multiples of the drive frequency, and it competes with chaotic behavior when the quality factor of the junction exceeds unity. We characterize the stability of phase-locked and chaotic states in the presence of thermal noise.
description: 16 pages, 13 figures
Centaur 2013 VZ70: Debris from Saturn's irregular moon population?
Creators: name: Marcos, C. de la Fuente
name: Marcos, R. de la Fuente
Publisher: name: arXiv
Year: 2021
Subjects: subject: Earth and Planetary Astrophysics (astro-ph.EP)
subject: FOS: Physical sciences

description: Context. Saturn has an excess of irregular moons. This is thought to be the result of past collisional events. Debris produced during such episodes in the neighborhood of a host planet can evolve into co-orbitals trapped in quasi-satellite and/or horseshoe resonant states. A recently announced centaur, 2013 VZ70, follows an orbit that could be compatible with those of prograde Saturn's co-orbitals. Aims. We perform an exploration of the short-term dynamical evolution of 2013 VZ70 to confirm or reject a co-orbital relationship with Saturn. A possible connection with Saturn's irregular moon population is also investigated. Methods. We studied the evolution of 2013 VZ70 backward and forward in time using N-body simulations, factoring uncertainties into the calculations. We computed the distribution of mutual nodal distances between this centaur and a sample of moons. Results. We confirm that 2013 VZ70 is currently trapped in a horseshoe resonant state with respect to Saturn but that it is a transient co-orbital. We also find that 2013 VZ70 may become a quasi-satellite of Saturn in the future and that it may experience brief periods of capture as a temporary irregular moon. This centaur might also pass relatively close to known irregular moons of Saturn. Conclusions. Although an origin in trans-Neptunian space is possible, the hostile resonant environment characteristic of Saturn's neighborhood favors a scenario of in situ formation via impact, fragmentation, or tidal disruption as 2013 VZ70 can experience encounters with Saturn at very low relative velocity. An analysis of its orbit within the context of those of the moons of Saturn suggests that 2013 VZ70 could be related to the Inuit group. Also, the mutual nodal distances of 2013 VZ70 and the moons Fornjot and Thrymr are below the first percentile of the distribution.
description: 10 pages, 8 figures, 5 tables, 1 appendix. Accepted for publication in Astronomy and Astrophysics. Abstract abridged. After language edition
Primeras Jornadas Predoctorales DaSCI
Creators: name: DaSCI - Andalusian Research Insitute
Publisher: name: Zenodo
Year: 2023

description: 1ª Jornada Predoctoral DaSCI

Presentaciones :: "Tu investigación en menos de 10 min" 

Visionado de Posters 

Proyectos de Futuro 

 

9-14h Jueves, 21 de Diciembre 2023

Lugar: Sede DaSCI PTS – Sala de reuniones planta 0, Granada

Invitados: Investigadores y Predoctorales DaSCI

Idioma: Preferiblemente en inglés

Formato: Presencial y síncrono a distancia
Singular solutions of a modified two-component Camassa-Holm equation
Creators: name: Holm, Darryl D.
name: Náraigh, Lennon Ó
name: Tronci, Cesare
Publisher: name: arXiv
Year: 2008
Subjects: subject: Fluid Dynamics (physics.flu-dyn)
subject: Adaptation and Self-Organizing Systems (nlin.AO)
subject: FOS: Physical sciences

description: The Camassa-Holm equation (CH) is a well known integrable equation describing the velocity dynamics of shallow water waves. This equation exhibits spontaneous emergence of singular solutions (peakons) from smooth initial conditions. The CH equation has been recently extended to a two-component integrable system (CH2), which includes both velocity and density variables in the dynamics. Although possessing peakon solutions in the velocity, the CH2 equation does not admit singular solutions in the density profile. We modify the CH2 system to allow dependence on average density as well as pointwise density. The modified CH2 system (MCH2) does admit peakon solutions in velocity and average density. We analytically identify the steepening mechanism that allows the singular solutions to emerge from smooth spatially-confined initial data. Numerical results for MCH2 are given and compared with the pure CH2 case. These numerics show that the modification in MCH2 to introduce average density has little short-time effect on the emergent dynamical properties. However, an analytical and numerical study of pairwise peakon interactions for MCH2 shows a new asymptotic feature. Namely, besides the expected soliton scattering behavior seen in overtaking and head-on peakon collisions, MCH2 also allows the phase shift of the peakon collision to diverge in certain parameter regimes.
description: 25 pages, 11 figures
Additional file 1 of Association of “hypertriglyceridemic waist” with increased 5-year risk of subclinical atherosclerosis in a multi-ethnic population: a prospective cohort study
Creators: name: Namdarimoghaddam, Peyman
name: Adeleke Fowokan
name: Humphries, Karin H.
name: G. B. John Mancini
name: Lear, Scott
Publisher: name: figshare
Year: 2021
Subjects: subject: Medicine
subject: Genetics
subject: FOS: Biological sciences
subject: Sociology
subject: FOS: Sociology
subject: 69999 Biological Sciences not elsewhere classified
subject: Cancer
subject: Science Policy

description: Additional file 1: Supplementary tables.
Variation in growth efficiency of selected western hemlock (Tsuga heterophylla (RAF.) Sarg.)
Creators: name: Nelson, Gary Lee
Publisher: name: University of British Columbia
Year: 2010

description: Eighty western hemlock trees, in the age range of 15 to 48 years, were selected on three Crown Zellerbach tree farms in northwestern Oregon and southwestern Washington to sample the range of variation in growth efficiency. Growth efficiency is defined as the ability of the crown to produce the maximum amount of wood in relation to its crown surface area. Selection of the trees was based on the crown index ratio (live crown length/ crown width). The objectives of the study were to estimate: 1) the range of variation in growth efficiency of individual trees, 2) how variation in growth efficiency of individual trees could be utilized to maximize volume on a unit area, and 3) the efficiency of narrow crown western hemlock trees as wood producers. Results from regression analysis showed that there was sufficient variation in growth efficiency, with a range of the standardized residuals exceeding at least ± 2.0 standard errors of the estimate for all three regression models. Based on this range it is suggested that selection of ten year basal area increment or gross stem volume for western hemlock in relation to crown surface area or sapwood basal area may be worthwhile. The significance of the variation in growth efficiency becomes apparent when the higher growth efficiency classes are selected. It is estimated that selection of the higher growth efficiency classes rather than the average may increase ten year basal area increment/hectare by 39 to 45 percent. It appears from the trees measured that there is little relationship between growth efficiency and the degree of slenderness of the crown.
title: Quantifizierung der langfristigen Entwicklung des Nutzungsgrades von Anlagen und Geräten im Wohnungssektor in Deutschland und Bestimmung zukünftiger Energieeinsparpotenziale im Hinblick auf die Klimaschutzziele der Bundesregierung
Creators: name: Martinez Soto, Aner
name: Jentsch, Mark F
Publisher: name: Bauhaus-Universität Weimar
Year: 2015
Subjects: Wohnung
Nutzungsgrad
Energieeinsparung
Sensitivitätsanalyse

description: Etwa ein Viertel des gesamten Endenergieverbrauchs (26%) in Deutschland entfällt auf den Wohnungssektor, wodurch dieser Sektor einen erheblichen Anteil am möglichen Einsparpotenzial an Energie hat. Im Hinblick auf das Klimaschutzziel der Europäischen Union, die Energieeffizienz im Vergleich zu 1990 um 20% zu erhöhen, stellt sich daher die Frage, welche Einsparpotenziale es im Wohnungssektor tatsächlich gibt und wie diese quantifiziert werden können. In dieser Arbeit wird der Einfluss der Parameter, die den Endenergieverbrauch beeinflussen, mit Hilfe einer Sensitivitätsanalyse bestimmt. Die Ergebnisse der Sensitivitätsanalyse zeigen, dass die einflussreichsten Parameter auf den Endenergieverbrauch der Innentemperaturbedarf, die Länge der Heizperiode, die Außentemperatur (Gradtagzahl) und die Anzahl der Wohnungen sind. Dies sind Variablen, die nicht durch Verordnungen reguliert werden können. Der einzige Parameter, der regulierbar ist und einen bedeutenden Einfluss auf den Endenergieverbrauch hat, ist der Nutzungsgrad der Anlagen/Geräte für Raumwärme, Warmwasser und Kochen (sowie zu einem geringen Teil der Wirkungsgrad der eingesetzten Beleuchtung). Zur Quantifizierung des Energieeinsparpotentials im deutschen Wohnungssektor bezüglich des Nutzungsgrades wurden in dieser Arbeit Daten zur Bestimmung der langfristigen Entwicklung (Zeitraum 1990-2010) des Nutzungsgrades von Anlagen und Geräten analysiert. Mit verschiedenen Angaben aus der Literatur und mit Hilfe von Sättigungskurven wurde die Entwicklung der Nutzugsgrade der Anlagen/Geräte entsprechend der Energiequellen zwischen 1990 und 2010 ermittelt. Die erhaltenden Sättigungskurven ermöglichen die Bestimmung der Entwicklung des Nutzenergieverbrauchs im deutschen Wohnungssektor. Hierbei wurde festgestellt, dass die Differenz zwischen Nutzenergieverbrauch und Endenergieverbrauch einen Rückgang von 12 % im betrachtenden Zeitraum verzeichnete und dass das Energieeinsparpotenzial in Abhängigkeit von der Energiequelle beträchtlich variieren kann (um derzeit mehr als 35%-Punkte). Im Hinblick auf das oben genannte Klimaschutzziel werden in dieser Arbeit verschiedene Entwicklungsszenarien auf Basis des Nutzungsgrades der Anlagen und der Energiequellen analysiert. Hierbei wird deutlich, dass das theoretische Energieeinsparpotenzial im deutschen Wohnungssektor bezüglich des durchschnittlichen Nutzungsgrades nur zwischen 4 und 15 % liegt. Dies bedeutet, dass eine deutliche Reduktion des Endenergiebedarfs im Wohnungssektor nur stattfinden kann, wenn andere Energieeinsparmaßnahmen betrachtet werden. Basierend auf den Ergebnissen der Sensitivitätsanalyse werden hierzu Empfehlungen gegeben.
Centrality and the KRH Invariant
Creators: name: Kauffman, Louis H
name: Radford, David
name: Sawin, Stephen
Publisher: name: arXiv
Year: 2021
Subjects: subject: Geometric Topology (math.GT)
subject: Algebraic Topology (math.AT)
subject: FOS: Mathematics
subject: 57M25

description: The purpose of this paper is to discuss the categorical structure for a method of defining quantum invariants of knots, links and three-manifolds. These invariants can be defined in terms of right integrals on certain Hopf algebras. We call such an invariant of 3-manifolds a Hennings invariant. The work reported in this paper has its background in previous work of the authors. The present paper gives an abstract description of these structures and shows how the Hopf algebraic image of a knot lies in the center of the corresponding Hopf algebra. The paper also shows how all the axiomatic properties of a quasi-triangular Hopf algebra are involved in the topology via a functor from the Tangle Category to the Diagrammatic Category of a Hopf Algebra. The invariants described in this paper generalize to invariants of rotational virtual knots. The contents of this paper are an update of the original 1998 version published in JKTR.
description: LaTeX document, 36 pages, 23 figures
Probing the last scattering surface through the recent and future CMB observations
Creators: name: Kim, Jaiseung
name: Naselsky, Pavel
name: Krukier, Lev
name: Datsyuk, Victor
name: Datsyuk, Oleg
Publisher: name: arXiv
Year: 2008
Subjects: subject: Astrophysics (astro-ph)
subject: FOS: Physical sciences

description: We have constrained the extended (delayed and accelerated) models of hydrogen recombination, by investigating associated changes of the position and the width of the last scattering surface. Using the recent CMB and SDSS data, we find that the recent data constraints favor the accelerated recombination model, though the other models (standard, delayed recombination) are not ruled out at 1-$σ$ confidence level. If the accelerated recombination had actually occurred in our early Universe, baryonic clustering on small-scales is likely to be the cause of it. By comparing the ionization history of baryonic cloud models with that of the best-fit accelerated recombination model, we find that some portion of our early Universe has baryonic underdensity. We have made the forecast on the PLANCK data constraint, which shows that we will be able to rule out the standard or delayed recombination models, if the recombination in our early Universe had proceeded with $ε_α\sim-0.01$ or lower, and residual foregrounds and systematic effects are negligible.
description: v2: matched with the accepted version (conclusions unchanged)
title: Entwicklung eines Sommerreferenzjahres zur Bestimmung der sommerlichen Überhitzung von Gebäuden
Creators: name: Jentsch, Mark F
Publisher: name: Bauhaus-Universität Weimar
Year: 2015
Subjects: Bauphysik
Gebäude
Simulation
Überhitzung

description: Die Ableitung von sommer-fokussierten warmen Referenzjahren aus langjährigen Klimadaten erfolgt in Europa bisher nach unterschiedlichen, länderspezifischen Methoden, die sich in der Regel allein auf die Trockentemperatur beziehen und in der Auswahl eines zusammenhängenden realen Sommerhalbjahres resultieren. Simulationsergebnisse zur sommerlichen Überhitzung von natürlich belüfteten Gebäuden in Deutschland und Großbritannien zeigen jedoch für einige Wetterstationen weniger Überhitzung für Simulationen mit dem sommer-fokussierten Referenzjahr als für solche mit dem entsprechenden Testreferenzjahr (TRY) für den gleichen Ort. Dies gilt insbesondere dann, wenn einzelne Monate miteinander verglichen werden. Neben der Wahl eines kompletten Halbjahres, das sowohl extrem warme als auch vergleichsweise kühle Monate beinhalten kann, liegt dies vor allem begründet in der fehlenden Berücksichtigung der Solarstrahlung bei der Auswahl eines warmen Referenzjahres, die jedoch eine wichtige Rolle für sommerliche Überhitzungserscheinungen in Gebäuden spielt. Eine verlässliche, allgemein anerkannte Methode zur Erstellung von sommer-fokussierten Referenzjahren erscheint daher auch im Hinblick auf die rechtlichen Rahmenbedingungen in der Europäischen Union, die Strategien zur natürlichen Belüftung von Neubauten und Sanierungen begünstigen, erforderlich. Diese Arbeit präsentiert einen Ansatz zur Erstellung eines Sommerreferenzjahres (Summer Reference Year – SRY) aus dem TRY eines gegebenen Ortes und langjährigen Klimadaten. Die existierenden TRY-Daten werden hierbei skaliert, um den Bedingungen für Trockentemperatur und Solarstrahlung von nah-extremen Kandidatenjahren zu entsprechen, die separat über einen statistischen Ansatz ausgewählt werden. Anschließend werden Feuchttemperatur, Windgeschwindigkeit und Luftdruck des TRY durch lineare Korrelationen mit der Trockentemperatur angepasst, um die entsprechenden SRY-Daten zu erhalten. Der Vorteil dieser Methode liegt darin, dass das grundlegende Wettermuster des TRY erhalten bleibt und somit eine klare Relation zwischen SRY und TRY besteht, die eine Vergleichbarkeit von Simulationsergebnissen gewährleistet. Über vergleichende Gebäudesimulationen mit dem zugrundeliegenden TRY und langjährigen Klimadatensätzen kann nachgewiesen werden, dass sich das SRY zur Ermittlung sommerlicher Überhitzungserscheinungen in natürlich belüfteten Gebäuden eignet. Weiterhin kann gezeigt werden, dass das SRY im Gegensatz zur direkten Nutzung eines Kandidatenjahres für einen nah-extremen Sommer die Möglichkeit eines monatsscharfen Vergleichs mit dem TRY erlaubt und frei von wenig repräsentativen Besonderheiten ist, die in den entsprechenden Kandidatenjahren vorhanden sein können.
Additional file 1 of Performance of the recommended ESC/EASD cardiovascular risk stratification model in comparison to SCORE and NT-proBNP as a single biomarker for risk prediction in type 2 diabetes mellitus
Creators: name: Suriya Prausmüller
name: Resl, Michael
name: Arfsten, Henrike
name: Spinka, Georg
name: Wurm, Raphael
name: Neuhold, Stephanie
name: Bartko, Philipp E.
name: Goliasch, Georg
name: Strunk, Guido
name: Pavo, Noemi
name: Clodi, Martin
name: Hülsmann, Martin
Publisher: name: figshare
Year: 2021
Subjects: subject: Medicine
subject: Sociology
subject: FOS: Sociology
subject: 69999 Biological Sciences not elsewhere classified
subject: FOS: Biological sciences
subject: 80699 Information Systems not elsewhere classified
subject: FOS: Computer and information sciences
subject: 19999 Mathematical Sciences not elsewhere classified
subject: FOS: Mathematics
subject: Cancer
subject: 60506 Virology

description: Additional file 1: Table S1. ESC/EASD risk stratification in patients with diabetes. Table S2. Definitions and specific cut-offs used for the ESC/EASD risk stratification model. Table S3. Baseline characteristics presented for the overall cohort and according to the ESC/EASD risk groups. Table S4. Competing risk survival analysis for the ESC/EASD model, SCORE and NT-proBNP for the outcomes all-cause death and CVD-death. Table S5. Sensitivity, specificity, positive predictive value (PPV) and negative predictive value (NPV) of the risk assessments. Table S6. Reclassification table comparing NT-proBNP tertiles with SCORE and the ESC/EASD risk strata. Table S7. Predictive information on the predictive performance of i) NT-proBNP when added to a base model including traditional risk factors and ii) the base model when added to NT-proBNP for the outcomes 10-year CVD death and 10-year all-cause death. Table S8. Association of the ESC/EASD risk stratification model, SCORE risk and NT-proBNP with outcome in patients without cardiovascular disease (CVD) (n = 1379) and without CVD and aged 40–64 years (n = 707). Table S9. Association of NT-proBNP, the ESC/EASD and SCORE risk model with outcome in unselected patients with T2DM (n = 1690). Figure S1. Receiver operating characteristic curves of the ESC/EASD CV risk stratification model, SCORE risk estimation and NT-proBNP for the outcomes (A) CV death and (B) all-cause death displayed for the overall cohort (left), T2DM patients without CVD (middle) and without CVD and age 40-64y (right).
Free field realization of the $osp(2n|2n)$ current algebra
Creators: name: Yang, Wen-Li
name: Zhang, Yao-Zhong
Publisher: name: arXiv
Year: 2008
Subjects: subject: High Energy Physics - Theory (hep-th)
subject: Mathematical Physics (math-ph)
subject: FOS: Physical sciences

description: The $osp(2n|2n)$ current algebra for a {\it generic} positive integer $n$ at general level $k$ is investigated. Its free field representation and corresponding energy-momentum tensor are constructed. The associated screening currents of the first kind are also presented.
description: Latex file; 21 pages; V2, typos corrected, the new version appears in Phys. Rev. D
title: Front Matter, Table of Contents, Preface, Artifacts, Conference Organization
Creators: name: Boyland, John Tang
Publisher: name: Schloss Dagstuhl – Leibniz-Zentrum für Informatik
Year: 2015
Subjects: subject: Front Matter
subject: Table of Contents
subject: Preface
subject: Artifacts
subject: Conference Organization

description: Front Matter, Table of Contents, Preface, Artifacts, Conference Organization
description: LIPIcs, Vol. 37, 29th European Conference on Object-Oriented Programming (ECOOP 2015), pages i-xviii
An Extendible, Graph-Neural-Network-Based Approach for Accurate Force Field Development of Large Flexible Organic Molecules
Creators: name: Wang, Xufei
name: Xu, Yuanda
name: Zheng, Han
name: Yu, Kuang
Publisher: name: arXiv
Year: 2021
Subjects: subject: Chemical Physics (physics.chem-ph)
subject: Soft Condensed Matter (cond-mat.soft)
subject: Computational Engineering, Finance, and Science (cs.CE)
subject: Machine Learning (cs.LG)
subject: Computational Physics (physics.comp-ph)
subject: FOS: Physical sciences
subject: FOS: Computer and information sciences

description: An accurate force field is the key to the success of all molecular mechanics simulations on organic polymers and biomolecules. Accuracy beyond density functional theory is often needed to describe the intermolecular interactions, while most correlated wavefunction (CW) methods are prohibitively expensive for large molecules. Therefore, it posts a great challenge to develop an extendible ab initio force field for large flexible organic molecules at CW level of accuracy. In this work, we face this challenge by combining the physics-driven nonbonding potential with a data-driven subgraph neural network bonding model (named sGNN). Tests on polyethylene glycol polymer chains show that our strategy is highly accurate and robust for molecules of different sizes. Therefore, we can develop the force field from small molecular fragments (with sizes easily accessible to CW methods) and safely transfer it to large polymers, thus opening a new path to the next-generation organic force fields.
Nigral diffusivity, but not free water, correlates with iron content in Parkinson's disease
Creators: name: Langley, Jason
name: Huddleston, Daniel E.
name: Hu, Xiaoping P.
Publisher: name: arXiv
Year: 2021
Subjects: subject: Medical Physics (physics.med-ph)
subject: Neurons and Cognition (q-bio.NC)
subject: FOS: Physical sciences
subject: FOS: Biological sciences

description: The loss of melanized neurons in the substantia nigra pars compacta is a primary feature in Parkinson's disease (PD). Iron deposition occurs in conjunction with this loss. Loss of nigral neurons should remove barriers for diffusion and increase diffusivity of water molecules in regions undergoing this loss. In metrics from single-compartment diffusion tensor imaging models, these changes should manifest as increases in mean diffusivity and the free water compartment as well as and reductions in fractional anisotropy. However, studies examining nigral diffusivity changes from PD with single-compartment models have yielded inconclusive results and emerging evidence in control subjects indicates that iron corrupts diffusivity metrics derived from single-compartment models. Iron-sensitive data and diffusion data were analyzed in two cohorts. The effect of iron on diffusion measures from single- and bi-compartment models was assessed in both cohorts. Measures sensitive to the free water compartment and iron content were found to increase in substantia nigra of the PD group in both cohorts. However, diffusion markers derived from the single-compartment model were not replicated across cohorts. Correlations were seen between single-compartment diffusion measures and iron markers in the discovery cohort and validation cohort but no correlation was observed between a measure from the bi-compartment model related to the free water compartment and iron markers in either cohort. The variability of single-compartment nigral diffusion metrics in PD may be attributed to competing influences of increased iron content, which drives diffusivity down, and increases in the free water compartment, which drives diffusivity up. In contrast to diffusion metrics derived from the single-compartment model, no relationship was seen between iron and the free water compartment in substantia nigra.
description: Submitted to Brain Communications
Cosmological perturbations from multi-field inflation
Creators: name: Langlois, David
Publisher: name: arXiv
Year: 2008
Subjects: subject: Astrophysics (astro-ph)
subject: General Relativity and Quantum Cosmology (gr-qc)
subject: High Energy Physics - Theory (hep-th)
subject: FOS: Physical sciences

description: We briefly review the standard derivation of the spectra of cosmological perturbations in the simplest models of inflation. We then consider models with several scalar fields, described by Lagrangians with an arbitrary dependence on the kinetic terms. We illustrate our general formalism with the case of multi-field DBI inflation.
description: Invited plenary talk at ICGC-07 (International Conference on Gravitation and Cosmology), 17-21 December 2007, IUCAA, Pune, India; 10 pages, no figure
Interplay of Local-Moment Ferromagnetism and Superconductivity in ErRh$_4$B$_4$ Single Crystals
Creators: name: Prozorov, R.
name: Vannette, M. D.
name: Law, S. A.
name: Bud'ko, S. L.
name: Canfield, P. C.
Publisher: name: arXiv
Year: 2008
Subjects: subject: Superconductivity (cond-mat.supr-con)
subject: FOS: Physical sciences

description: Tunnel-diode resonator technique was used to study crystals of ferromagnetic re-entrant superconductor, ErRh$_{4}$B$_{4}$. At the boundary between ferromagnetism (FM) and superconductivity (SC), dynamic magnetic susceptibility, $χ(T,H)$, exhibits highly asymmetric behavior upon warming and cooling as well as enhanced diamagnetism on the SC side. SC phase nucleates upon warming in a cascade of discontinuous jumps in magnetic susceptibility $χ(T,H)$, whereas FM phase develops gradually as reported in detail in \cite{prozorov2008}. Here we further investigate enhanced diamagnetism. We find that when a magnetic field is applied along the magnetic easy axes, a region of enhanced diamagnetic screening is smaller than in the perpendicular orientation. A discussion of possible causes of this effect is provided.
description: submitted to proceedings of LT-25 conference (Amsterdam, 2008)
Additional file 1 of Development of an explicit tool assessing potentially inappropriate medication use in Hong Kong elder patients
Creators: name: Huanyu Zhang
name: Wong, Eliza LY
name: Eng-Kiong Yeoh
name: Bosco HM Ma
Publisher: name: figshare
Year: 2021
Subjects: subject: Biochemistry
subject: Medicine
subject: Genetics
subject: FOS: Biological sciences
subject: Molecular Biology
subject: 69999 Biological Sciences not elsewhere classified
subject: Cancer
subject: Science Policy
subject: Hematology

description: Additional file 1:. The full list of medications or medication classes with ATC codes included in PIMs considering specific medical conditions
Howe duality and Kostant Homology Formula for infinite-dimensional Lie superalgebras
Creators: name: Cheng, Shun-Jen
name: Kwon, Jae-Hoon
Publisher: name: arXiv
Year: 2008
Subjects: subject: Representation Theory (math.RT)
subject: FOS: Mathematics
subject: 17B56;17B10

description: Using Howe duality we compute explicitly Kostant-type homology groups for a wide class of representations of the infinite-dimensional Lie superalgebra $\hat{\frak{gl}}_{\infty|\infty}$ and its classical subalgebras at positive integral levels. We also obtain Kostant-type homology formulas for the Lie algebra $ widehat{\frak{gl}}_\infty$ at negative integral levels. We further construct resolutions in terms of generalized Verma modules for these representations.
Deformation mechanisms of Mg-Ca-Zn alloys studied by means of micropillar compression tests
Creators: name: Wang, Jingya
name: Chen, Yiwen
name: Chen, Zhe
name: LLorca, Javier
name: Zeng, Xiaoqin
Publisher: name: arXiv
Year: 2021
Subjects: subject: Materials Science (cond-mat.mtrl-sci)
subject: FOS: Physical sciences

description: The effect of Ca and Zn in solid solution on the critical resolved shear stress (CRSS) of basal slip, tensile twinning and pyramidal slip in Mg alloys has been measured through compression tests on single crystal micropillars with different orientations. The solute atoms increased the CRSS for basal slip to ~ 13.5 MPa, while the CRSS for pyramidal slip was lower than 85 MPa, reducing significantly the plastic anisotropy in comparison with pure Mg. Moreover, the CRSSs for twin nucleation and growth were very similar (~ 37 MPa) and the large value of the CRSS for twin growth hindered the growth of twins during thermo-mechanical processing. Finally, evidence of prismatic slip and cross-slip between basal and prismatic dislocations was found. It is concluded that the reduction of plastic anisotropy, the activation of different slip systems and cross-slip and the weak basal texture promoted by the large CRSS for twin growth are responsible for the improved ductility and formability of Mg-Ca-Zn alloys.
Additional file 2 of Development of an explicit tool assessing potentially inappropriate medication use in Hong Kong elder patients
Creators: name: Huanyu Zhang
name: Wong, Eliza LY
name: Eng-Kiong Yeoh
name: Bosco HM Ma
Publisher: name: figshare
Year: 2021
Subjects: subject: Biochemistry
subject: Medicine
subject: Genetics
subject: FOS: Biological sciences
subject: Molecular Biology
subject: 69999 Biological Sciences not elsewhere classified
subject: Cancer
subject: Science Policy
subject: Hematology

description: Additional file 2:. Main concerns and possible therapeutic alternatives of the Hong Kong-specific potentially inappropriate medication list
title: Integration von Informationsprozessen auf der Basis von Nemetschek Technologien
Creators: name: Both, Petra von
Publisher: name: Bauhaus-Universität Weimar
Year: 2007
Subjects: subject: Weimar / Bauhaus-Universität / Professur Baubetrieb und Bauverfahren
subject: Baubetriebslehre
subject: Nachtragsvereinbarung
subject: Prozessmanagement
subject: 620

description: Schriften der Professur Baubetrieb und Bauverfahren, vol. 2006,12/53-62
Black Holes in the Dilatonic Einstein-Gauss-Bonnet Theory in Various Dimensions I -- Asymptotically Flat Black Holes --
Creators: name: Guo, Zong-Kuan
name: Ohta, Nobuyoshi
name: Torii, Takashi
Publisher: name: arXiv
Year: 2008
Subjects: subject: General Relativity and Quantum Cosmology (gr-qc)
subject: High Energy Physics - Theory (hep-th)
subject: FOS: Physical sciences

description: We study spherically symmetric, asymptotically flat black hole solutions in the low-energy effective heterotic string theory, which is the Einstein gravity with Gauss-Bonnet term and the dilaton, in various dimensions. We derive the field equations for suitable ansatz for general D dimensions and construct black hole solutions of various masses numerically in D=4,5,6 and 10 dimensional spacetime with (D-2)-dimensional hypersurface with positive constant curvature. A detailed comparison with the non-dilatonic solutions is made. We also examine the thermodynamic properties of the solutions. It is found that the dilaton has significant effects on the black hole solutions, and we discuss physical consequences.
description: 30 pages, 7 figures, PTPTeX, references added, accepted for publication in PTP
Additional file 1 of The psychosocial response to a terrorist attack at Manchester Arena, 2017: a process evaluation
Creators: name: Hind, Daniel
name: Allsopp, Kate
name: Prathiba Chitsabesan
name: French, Paul
Publisher: name: figshare
Year: 2021
Subjects: subject: Medicine
subject: Biotechnology
subject: Cancer
subject: Science Policy
subject: 110309 Infectious Diseases
subject: FOS: Health sciences

description: Additional file 1. Consolidated criteria for reporting qualitative studies (COREQ) checklist.
Additional file 3 of The psychosocial response to a terrorist attack at Manchester Arena, 2017: a process evaluation
Creators: name: Hind, Daniel
name: Allsopp, Kate
name: Prathiba Chitsabesan
name: French, Paul
Publisher: name: figshare
Year: 2021
Subjects: subject: Medicine
subject: Biotechnology
subject: Cancer
subject: Science Policy
subject: 110309 Infectious Diseases
subject: FOS: Health sciences

description: Additional file 3. Sample quotes coded to each construct of the utilised conceptual/theoretical frameworks.
Event-Triggered Distributed Model Predictive Control for Platoon Coordination at Hubs in a Transport System
Creators: name: Bai, Ting
name: Johansson, Alexander
name: Johansson, Karl Henrik
name: Mårtensson, Jonas
Publisher: name: arXiv
Year: 2022
Subjects: subject: Systems and Control (eess.SY)
subject: FOS: Electrical engineering, electronic engineering, information engineering

description: This paper considers the problem of hub-based platoon coordination for a large-scale transport system, where trucks have individual utility functions to optimize. An event-triggered distributed model predictive control method is proposed to solve the optimal scheduling of waiting times at hubs for individual trucks. In this distributed framework, trucks are allowed to decide their waiting times independently and only limited information is shared between trucks. Both the predicted reward gained from platooning and the predicted cost for waiting at hubs are included in each truck's utility function. The performance of the coordination method is demonstrated in a simulation with one hundred trucks over the Swedish road network.
description: CDC 2021
Challenges and Applications of Automated Extraction of Socio-political Events from Text (CASE 2021): Workshop and Shared Task Report
Creators: name: Hürriyetoğlu, Ali
name: Tanev, Hristo
name: Zavarella, Vanni
name: Piskorski, Jakub
name: Yeniterzi, Reyyan
name: Yörük, Erdem
Publisher: name: arXiv
Year: 2021
Subjects: subject: Computation and Language (cs.CL)
subject: FOS: Computer and information sciences

description: This workshop is the fourth issue of a series of workshops on automatic extraction of socio-political events from news, organized by the Emerging Market Welfare Project, with the support of the Joint Research Centre of the European Commission and with contributions from many other prominent scholars in this field. The purpose of this series of workshops is to foster research and development of reliable, valid, robust, and practical solutions for automatically detecting descriptions of socio-political events, such as protests, riots, wars and armed conflicts, in text streams. This year workshop contributors make use of the state-of-the-art NLP technologies, such as Deep Learning, Word Embeddings and Transformers and cover a wide range of topics from text classification to news bias detection. Around 40 teams have registered and 15 teams contributed to three tasks that are i) multilingual protest news detection, ii) fine-grained classification of socio-political events, and iii) discovering Black Lives Matter protest events. The workshop also highlights two keynote and four invited talks about various aspects of creating event data sets and multi- and cross-lingual machine learning in few- and zero-shot settings.
Dynamic wetting with two competing adsorbates
Creators: name: Gogolin, Christian
name: Meltzer, Christian
name: Willers, Marvin
name: Hinrichsen, Haye
Publisher: name: arXiv
Year: 2008
Subjects: subject: Statistical Mechanics (cond-mat.stat-mech)
subject: FOS: Physical sciences

description: We study the dynamic properties of a model for wetting with two competing adsorbates on a planar substrate. The two species of particles have identical properties and repel each other. Starting with a flat interface one observes the formation of homogeneous droplets of the respective type separated by nonwet regions where the interface remains pinned. The wet phase is characterized by slow coarsening of competing droplets. Moreover, in 2+1 dimensions an additional line of continuous phase transition emerges in the bound phase, which separates an unordered phase from an ordered one. The symmetry under interchange of the particle types is spontaneously broken in this region and finite systems exhibit two metastable states, each dominated by one of the species. The critical properties of this transition are analyzed by numeric simulations.
description: 11 pages, 12 figures, final version published in PRE
Broadband switchable terahertz half-/quarter-wave plate based on VO2-metal hybrid metasurface with over/underdamped transition
Creators: name: Luo, Xiaoqing
name: Hu, Fangrong
name: Li, Guangyuan
Publisher: name: arXiv
Year: 2021
Subjects: subject: Optics (physics.optics)
subject: Applied Physics (physics.app-ph)
subject: FOS: Physical sciences

description: Dynamically switchable half-/quarter-wave plates have recently been the focus in the terahertz regime. Conventional design philosophy leads to multilayer metamaterials or narrowband metasurfaces. Here we propose a novel design philosophy and a VO2-metal hybrid metasurface for achieving broadband dynamically switchable half-/quarter-wave plate (HWP/QWP) based on the transition from the overdamped to the underdamped resonance. Results show that, by varying the VO2 conductivity by three orders of magnitude, the proposed metasurface's function can be switched between an HWP with polarization conversion ratio larger than 96% and a QWP with ellipticity close to -1 over the broad working band of 0.8-1.2 THz. We expect that the proposed design philosophy will advance the engineering of metasurfaces for dynamically switchable functionalities beyond the terahertz regime.
description: 8 pages, 5 figures
Additional file 2 of The psychosocial response to a terrorist attack at Manchester Arena, 2017: a process evaluation
Creators: name: Hind, Daniel
name: Allsopp, Kate
name: Prathiba Chitsabesan
name: French, Paul
Publisher: name: figshare
Year: 2021
Subjects: subject: Medicine
subject: Biotechnology
subject: Cancer
subject: Science Policy
subject: 110309 Infectious Diseases
subject: FOS: Health sciences

description: Additional file 2. Interview guides.
Additional file 1 of Trends and determinants of HIV transmission among men who inject drugs in the Pokhara Valley, Nepal: analysis of cross-sectional studies
Creators: name: Hogan, Sam
name: Page, Andrew
name: Ogbo, Felix
name: Dixit, Sameer
name: Rajbhandari, Rajesh Man
name: Bir Rawal
name: Keshab Deuba
Publisher: name: figshare
Year: 2021
Subjects: subject: Medicine
subject: Pharmacology
subject: Biotechnology
subject: 59999 Environmental Sciences not elsewhere classified
subject: FOS: Earth and related environmental sciences
subject: Sociology
subject: FOS: Sociology
subject: 69999 Biological Sciences not elsewhere classified
subject: FOS: Biological sciences
subject: Cancer
subject: Science Policy
subject: 111714 Mental Health
subject: FOS: Health sciences

description: Additional file 1: Table S1. Participant characteristics of the Integrated Biological Behavioural Surveys, Pokhara Valley (Nepal).
Stacking Faults, Bound States, and Quantum Hall Plateaus in Crystalline Graphite
Creators: name: Arovas, Daniel P.
name: Guinea, Francisco
Publisher: name: arXiv
Year: 2008
Subjects: subject: Mesoscale and Nanoscale Physics (cond-mat.mes-hall)
subject: Disordered Systems and Neural Networks (cond-mat.dis-nn)
subject: FOS: Physical sciences

description: We analyze the electronic properties of a simple stacking defect in Bernal graphite. We show that a bound state forms, which disperses as $|\bfk-\bfK|^3$ in the vicinity of either of the two inequivalent zone corners $\bfK$. In the presence of a strong c-axis magnetic field, this bound state develops a Landau level structure which for low energies behaves as $E\nd_n\propto |n B|^{3/2}$. We show that buried stacking faults have observable consequences for surface spectroscopy, and we discuss the implications for the three-dimensional quantum Hall effect (3DQHE). We also analyze the Landau level structure and chiral surface states of rhombohedral graphite, and show that, when doped, it should exhibit multiple 3DQHE plateaus at modest fields.
description: 19 pages
Identification of emission-line stars in transition phase from pre-main sequence to main sequence
Creators: name: Bhattacharyya, Suman
name: Mathew, Blesson
name: Banerjee, Gourav
name: Anusha, R.
name: Paul, KT
name: Kartha, Sreeja S
Publisher: name: arXiv
Year: 2021
Subjects: subject: Solar and Stellar Astrophysics (astro-ph.SR)
subject: FOS: Physical sciences

description: Pre-main sequence (PMS) stars evolve into main sequence (MS) phase over a period of time. Interestingly, we found a scarcity of studies in existing literature that examines and attempts to better understand the stars in PMS to MS transition phase. The purpose of the present study is to detect such rare stars, which we named as 'Transition Phase' (TP) candidates - stars evolving from the PMS to the MS phase. We identified 98 TP candidates using photometric analysis of a sample of 2167 classical Be (CBe) and 225 Herbig Ae/Be (HAeBe) stars. This identification is done by analyzing the near- and mid-infrared excess and their location in the optical color-magnitude diagram. The age and mass of 58 of these TP candidates are determined to be between 0.1-5 Myr and 2-10.5 M$_\odot$, respectively. The TP candidates are found to possess rotational velocity and color excess values in between CBe and HAeBe stars, which is reconfirmed by generating a set of synthetic samples using the machine learning approach.
description: 13 pages, 8 figures, accepted for publication in MNRAS
Nonlinear Evolution of Gravitational Fragmentation Regulated by Magnetic Fields and Ambipolar Diffusion
Creators: name: Basu, Shantanu
name: Ciolek, Glenn E.
name: Wurster, James
Publisher: name: arXiv
Year: 2008
Subjects: subject: Astrophysics (astro-ph)
subject: FOS: Physical sciences

description: We present results from an extensive set of simulations of gravitational fragmentation in the presence of magnetic fields and ambipolar diffusion. The average fragmentation spacing in the nonlinear phase of evolution is in excellent agreement with the prediction of linear perturbation theory. The time scale for nonlinear growth and runaway of the first core is $\approx 10$ times the calculated growth time $\taugm$ of the eigenmode with minimum growth time, when starting from a uniform background state with small-amplitude white-noise perturbations. Subcritical and transcritical models typically evolve on a significantly longer time scale than the supercritical models. Infall motions in the nonlinear fully-developed contracting cores are subsonic on the core scale in subcritical and transcritical clouds, but are somewhat supersonic in supercritical clouds. Core mass distributions are sharply peaked with a steep decline to large masses, consistent with the existence of a preferred mass scale for each unique set of dimensionless free parameters. However, a sum total of results for various initial mass-to-flux ratios yields a broad distribution reminiscent of observed core mass distributions. Based on our results, we conclude that fragmentation spacings, magnitude of infall motions, core shapes, and, especially, the curvature of magnetic field morphology, may serve as indirect observational means of determining a cloud's ambient mass-to-flux ratio.
description: v2, 13 figures, New Astronomy, animations can be obtained at http://www.astro.uwo.ca/~basu/pb.htm
Additional file 1 of Misdiagnosis, detection rate, and associated factors of severe psychiatric disorders in specialized psychiatry centers in Ethiopia
Creators: name: Ayano, Getinet
name: Sileshi Demelash
name: Zegeye Yohannes
name: Kibrom Haile
name: Mikiyas Tulu
name: Dawit Assefa
name: Tesfaye, Abel
name: Kelemua Haile
name: Melat Solomon
name: Asrat Chaka
name: Light Tsegay
Publisher: name: figshare
Year: 2021
Subjects: subject: Cell Biology
subject: Genetics
subject: FOS: Biological sciences
subject: Molecular Biology
subject: Neuroscience
subject: Biotechnology
subject: Science Policy
subject: 111714 Mental Health
subject: FOS: Health sciences

description: Additional file 1. Rate of misdiagnosis of severe psychiatric disorders at Amanuel Mental Specialized Hospital.