2,920 research outputs found
Langevin Thermostat for Rigid Body Dynamics
We present a new method for isothermal rigid body simulations using the
quaternion representation and Langevin dynamics. It can be combined with the
traditional Langevin or gradient (Brownian) dynamics for the translational
degrees of freedom to correctly sample the NVT distribution in a simulation of
rigid molecules. We propose simple, quasi-symplectic second-order numerical
integrators and test their performance on the TIP4P model of water. We also
investigate the optimal choice of thermostat parameters.Comment: 15 pages, 13 figures, 1 tabl
Density Functional Theory for the Photoionization Dynamics of Uracil
Photoionization dynamics of the RNA base Uracil is studied in the framework
of Density Functional Theory (DFT). The photoionization calculations take
advantage of a newly developed parallel version of a multicentric approach to
the calculation of the electronic continuum spectrum which uses a set of
B-spline radial basis functions and a Kohn-Sham density functional hamiltonian.
Both valence and core ionizations are considered. Scattering resonances in
selected single-particle ionization channels are classified by the symmetry of
the resonant state and the peak energy position in the photoelectron kinetic
energy scale; the present results highlight once more the site specificity of
core ionization processes. We further suggest that the resonant structures
previously characterized in low-energy electron collision experiments are
partly shifted below threshold by the photoionization processes. A critical
evaluation of the theoretical results providing a guide for future experimental
work on similar biosystems
Distinguishing N-acetylneuraminic acid linkage isomers on glycopeptides by ion mobility-mass spectrometry
Differentiating the structure of isobaric glycopeptides represents a major
challenge for mass spectrometry-based characterisation techniques. Here we
show that the regiochemistry of the most common N-acetylneuraminic acid
linkages of N-glycans can be identified in a site-specific manner from
individual glycopeptides using ion mobility-mass spectrometry analysis of
diagnostic fragment ions
Investigating the timecourse of accessing conversational implicatures during incremental sentence interpretation
Many contextual inferences in utterance interpretation are explained as following from the nature of conversation and the assumption that participants are rational. Recent psycholinguistic research has focussed on certain of these ‘Gricean’ inferences and have revealed that comprehenders can access them in online interpretation. However there have been mixed results as to the time-course of access. Some results show that Gricean inferences can be accessed very rapidly, as rapidly as any other contextually specified information (Sedivy, 2003; Grodner, Klein, Carbery, & Tanenhaus, 2010); while other studies looking at the same kind of inference suggest that access to Gricean inferences are delayed relative to other aspects of semantic interpretation (Huang & Snedeker, 2009; in press). While previous timecourse research has focussed on Gricean inferences that support the online assignment of reference to definite expressions, the study reported here examines the timecourse of access to scalar implicatures, which enrich the meaning of an utterance beyond the semantic interpretation. Even if access to Gricean inference in support of reference assignment may be rapid, it is still unknown whether genuinely enriching scalar implicatures are delayed. Our results indicate that scalar implicatures are accessed as rapidly as other contextual inferences. The implications of our results are discussed in reference to the architecture of language comprehension
GNO Solar Neutrino Observations: Results for GNOI
We report the first GNO solar neutrino results for the measuring period GNOI,
solar exposure time May 20, 1998 till January 12, 2000. In the present
analysis, counting results for solar runs SR1 - SR19 were used till April 4,
2000. With counting completed for all but the last 3 runs (SR17 - SR19), the
GNO I result is [65.8 +10.2 -9.6 (stat.) +3.4 -3.6 (syst.)]SNU (1sigma) or
[65.8 + 10.7 -10.2 (incl. syst.)]SNU (1sigma) with errors combined. This may be
compared to the result for Gallex(I-IV), which is [77.5 +7.6 -7.8 (incl.
syst.)] SNU (1sigma). A combined result from both GNOI and Gallex(I-IV)
together is [74.1 + 6.7 -6.8 (incl. syst.)] SNU (1sigma).Comment: submitted to Physics Letters B, June 2000. PACS: 26.65. +t ; 14.60
Pq. Corresponding author: [email protected] ; [email protected]
Numerically improved computational scheme for the optical conductivity tensor in layered systems
The contour integration technique applied to calculate the optical
conductivity tensor at finite temperatures in the case of layered systems
within the framework of the spin-polarized relativistic screened
Korringa-Kohn-Rostoker band structure method is improved from the computational
point of view by applying the Gauss-Konrod quadrature for the integrals along
the different parts of the contour and by designing a cumulative special points
scheme for two-dimensional Brillouin zone integrals corresponding to cubic
systems.Comment: 17 pages, LaTeX + 4 figures (Encapsulated PostScript), submitted to
J. Phys.: Condensed Matter (19 Sept. 2000
Complete results for five years of GNO solar neutrino observations
We report the complete GNO solar neutrino results for the measuring periods
GNO III, GNO II, and GNO I. The result for GNO III (last 15 solar runs) is
[54.3 + 9.9 - 9.3 (stat.)+- 2.3 (syst.)] SNU (1 sigma) or [54.3 + 10.2 - 9.6
(incl. syst.)] SNU (1 sigma) with errors combined. The GNO experiment is now
terminated after altogether 58 solar exposure runs that were performed between
May 20, 1998 and April 9, 2003. The combined result for GNO (I+II+III) is [62.9
+ 5.5 - 5.3 (stat.) +- 2.5 (syst.)] SNU (1 sigma) or [62.9 + 6.0 - 5.9] SNU (1
sigma) with errors combined in quadrature. Overall, gallium based solar
observations at LNGS (first in GALLEX, later in GNO) lasted from May 14, 1991
through April 9, 2003. The joint result from 123 runs in GNO and GALLEX is
[69.3 +- 5.5 (incl. syst.)] SNU (1 sigma). The distribution of the individual
run results is consistent with the hypothesis of a neutrino flux that is
constant in time. Implications from the data in particle- and astrophysics are
reiterated.Comment: 22 pages incl. 9 Figures and 8 Tables. to appear in: Physics Letters
B (accepted April 13, 2005) PACS: 26.65.+t ; 14.60.P
Resonant Raman Scattering in Antiferromagnets
Two-magnon Raman scattering provides important information about electronic
correlations in the insulating parent compounds of high- materials. Recent
experiments have shown a strong dependence of the Raman signal in
geometry on the frequency of the incoming photon. We present an analytical and
numerical study of the Raman intensity in the resonant regime. It has been
previously argued by one of us (A.Ch) and D. Frenkel that the most relevant
contribution to the Raman vertex at resonance is given by the triple resonance
diagram. We derive an expression for the Raman intensity in which we
simultaneously include the enhancement due to the triple resonance and a final
state interaction. We compute the two-magnon peak height (TMPH) as a function
of incident frequency and find two maxima at and . We argue that the
high-frequency maximum is cut only by a quasiparticle damping, while the
low-frequency maximum has a finite amplitude even in the absence of damping. We
also obtain an evolution of the Raman profile from an asymmetric form around
to a symmetric form around . We
further show that the TMPH depends on the fermionic quasiparticle damping, the
next-nearest neighbor hopping term and the corrections to the
interaction vertex between light and the fermionic current. We discuss our
results in the context of recent experiments by Blumberg et al. on
and and R\"{u}bhausen et al. on
and show that the triple resonance theory yields a qualitative
and to some extent also quantitative understanding of the experimental data.Comment: 19 pages, RevTeX, 16 figures embedded in the text, ps-file is also
available at http://lifshitz.physics.wisc.edu/www/morr/morr_homepage.htm
Niche as a determinant of word fate in online groups
Patterns of word use both reflect and influence a myriad of human activities
and interactions. Like other entities that are reproduced and evolve, words
rise or decline depending upon a complex interplay between {their intrinsic
properties and the environments in which they function}. Using Internet
discussion communities as model systems, we define the concept of a word niche
as the relationship between the word and the characteristic features of the
environments in which it is used. We develop a method to quantify two important
aspects of the size of the word niche: the range of individuals using the word
and the range of topics it is used to discuss. Controlling for word frequency,
we show that these aspects of the word niche are strong determinants of changes
in word frequency. Previous studies have already indicated that word frequency
itself is a correlate of word success at historical time scales. Our analysis
of changes in word frequencies over time reveals that the relative sizes of
word niches are far more important than word frequencies in the dynamics of the
entire vocabulary at shorter time scales, as the language adapts to new
concepts and social groupings. We also distinguish endogenous versus exogenous
factors as additional contributors to the fates of words, and demonstrate the
force of this distinction in the rise of novel words. Our results indicate that
short-term nonstationarity in word statistics is strongly driven by individual
proclivities, including inclinations to provide novel information and to
project a distinctive social identity.Comment: Supporting Information is available here:
http://www.plosone.org/article/fetchSingleRepresentation.action?uri=info:doi/10.1371/journal.pone.0019009.s00
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