bluuebunny/crossref_metadata_2025_split huggingface dataset:
A coherent approach for analysis of the Illumina HumanMethylation450 BeadChip improves data quality and performance in epigenome-wide association studies
Authors: Lehne Benjamin , Drong Alexander W , Loh Marie , Zhang Weihua , Scott William R , Tan Sian-Tsung , Afzal Uzma , Scott James , Jarvelin Marjo-Riitta , Elliott Paul , McCarthy Mark I , Kooner Jaspal S , Chambers John C 
Published: February 2015

AbstractDNA methylation plays a fundamental role in the regulation of the genome, but the optimal strategy for analysis of genome-wide DNA methylation data remains to be determined. We developed a comprehensive analysis pipeline for epigenome-wide association studies (EWAS) using the Illumina Infinium HumanMethylation450 BeadChip, based on 2,687 individuals, with 36 samples measured in duplicate. We propose new approaches to quality control, data normalisation and batch correction through control-probe adjustment and establish a null hypothesis for EWAS using permutation testing. Our analysis pipeline outperforms existing approaches, enabling accurate identification of methylation quantitative trait loci for hypothesis driven follow-up experiments.
Dynamic agent composition for large-scale agent-based models
Authors: Boulaire Fanny , Utting Mark , Drogemuller Robin 
Published: February 2015

Abstract

Purpose
This paper describes dynamic agent composition, used to support the development of flexible and extensible large-scale agent-based models (ABMs). This approach was motivated by a need to extend and modify, with ease, an ABM with an underlying networked structure as more information becomes available. Flexibility was also sought after so that simulations are set up with ease, without the need to program.

Methods
The dynamic agent composition approach consists in having agents, whose implementation has been broken into atomic units, come together at runtime to form the complex system representation on which simulations are run. These components capture information at a fine level of detail and provide a vast range of combinations and options for a modeller to create ABMs.

Results
A description of the dynamic agent composition is given in this paper, as well as details about its implementation within MODAM (MODular Agent-based Model), a software framework which is applied to the planning of the electricity distribution network. Illustrations of the implementation of the dynamic agent composition are consequently given for that domain throughout the paper. It is however expected that this approach will be beneficial to other problem domains, especially those with a networked structure, such as water or gas networks.

Conclusions
Dynamic agent composition has many advantages over the way agent-based models are traditionally built for the users, the developers, as well as for agent-based modelling as a scientific approach. Developers can extend the model without the need to access or modify previously written code; they can develop groups of entities independently and add them to those already defined to extend the model. Users can mix-and-match already implemented components to form large-scales ABMs, allowing them to quickly setup simulations and easily compare scenarios without the need to program. The dynamic agent composition provides a natural simulation space over which ABMs of networked structures are represented, facilitating their implementation; and verification and validation of models is facilitated by quickly setting up alternative simulations.
Electrophoretic Deposition of Graphene Oxide on Aluminum: Characterization, Low Thermal Annealing, Surface and Anticorrosive Properties
Authors: Naghdi Samira , Jaleh Babak , Ehsani Ali 
Published: February 2015

Abstract
In the present work, graphene oxide (GO) was deposited on aluminum (Al) by cathodic electrophoretic deposition (EPD). The effects of low thermal annealing (50–200 °C) on hydrophobicity of Al–GO samples were investigated by water contact angle (WCA) measurement. The reduction of GO is confirmed by X-ray photoelectron spectroscopy (XPS) and energy-dispersive X-ray spectroscopy (EDAX). The results of EDAX showed that the oxygen/carbon atomic ratio decreased after reduction and this has been confirmed by XPS analysis. The corrosion activity of GO-coated Al samples (Al–GO) was investigated using potentiodynamic polarization and electrochemical impedance spectroscopy (EIS) techniques. The surface morphological characterization of bare Al and Al–reduced GO (samples after thermal annealing) was carried out by scanning electron microscopy (SEM) before and after immersion in sodium chloride (NaCl) solution. It was shown that bare samples were damaged after 10 days of immersion in 3.5% NaCl solution and cracks and pits developed during the immersion period. However, GO-coated samples were undamaged after immersion in NaCl solution.
Finite Element Analysis of an Exponentially Graded Mesh for Singularly Perturbed Problems
Authors: Constantinou Philippos , Xenophontos Christos 
Published: February 2015

Abstract
We present the mathematical analysis for the convergence of an h version
Finite Element Method (FEM) with piecewise polynomials of degree p ≥ 1,
defined on an exponentially graded mesh. The analysis is presented
for a singularly perturbed reaction-diffusion and a
convection-diffusion equation in one dimension. We prove convergence of optimal order and
independent of the singular perturbation parameter, when the error is measured in the natural
energy norm associated with each problem. Numerical results comparing the
exponential mesh with the Bakhvalov–Shishkin mesh from the literature are
also presented.
Photophysical Study of a Series of Cyanines Part III. The direct photooxidation reaction
Authors: Lepaja Shukri , Strub Henry , Lougnot Daniel-Joseph 
Published: February 2015

Abstract
The main degradative pathway of tricarbocyanine dyes in aerated solutions is demonstrated to be a photooxidation; using sensitization techniques and specific quenchers, this reaction is established to proceed via singlet oxygen for a part, and the site at which this species attacks the polymethinic skeleton is unambiguously determined. The major photoproduct is identified as being 1,3,3-trimethyl-2-indolinone.
The Electronic Structure of Tetraphosphorus-and Tetraarsenic- Trisulphides; Interpretation of their Photoelectron Spectra
Authors: Palmer Michael H. , Findlay Robert H. 
Published: February 2015

Abstract
Ab initio SCF calculations of the X1A1 ground states of P4S3 and As4S3 are reported, together with configuration interaction studies of the 2 A1, 2 A1, 2 A2 and 2 E states of P4S3. A re-interpretation of the UV-photoelectron spectrum of the P4S3 molecule, and As4S3 by analogy, is presented and it is noted that Koopmans′ theorem yields a very similar order and spacing between groups to the doublet states computed by configuration interaction.
Diode Laser Spectrum of OCS: The ν1 Band at 2062 cm–1
Authors: Klebsch W. , Yamada Koichi , Winnewisser G. 
Published: February 2015

Abstract
The ν1 band of OCS has been measured in the wavenumber range 2026 to 2081 cm-1 to an accuracy better than 0.0008 cm-1 using a diode laser spectrometer. The width of the observed lines is essentially Doppler-limited. The observed lines could be assigned to the following hot bands: 1110-011O, 1200-0200, 1220-0220, 1001-0001, 1111-O111 of OCS and to 1000-0000 and 1110-0110 of the isotopic species OC34S and OC33S in natural abundances. These data provide a secondary standard in this wavelength region.
On the Calculation of the Electrostatic Potentials at the Nuclei in the Point-charge Approximation
Authors: Maksić Z. B. , Rupnik K. 
Published: February 2015

Abstract
It is shown that the concept of atomic charge in molecules is a useful tool in studying electrostatic potentials at the nuclei which in turn are closely related to a number of molecular properties. Calculations executed on a selected set of widely different compounds provide extensive evidence that the semiempirical SCC-MO (self-consistent charge) atomic charges are equally successful in this respect as the ab initio DZ ones.
Pulsed Microwave Microwave Double Resonance Spectroscopy with Fourier Transform Technique
Authors: Bestmann G. , Dreizler H. 
Published: February 2015

Abstract
We present a new three and four level double resonance spectroscopy in the microwave region. A pulsed pump radiation and Fourier transform technique for detection of the signal radiation is used. This method is complementary to that using continuous microwave pump radiation.
Specific Volume and Ultrasonic Velocity Studies of the Liquid Crystal N-(p-n-hexyloxybenzylidene)-p-n-butylaniline (Hx BBA)
Authors: Choudary L. V. , Rao J. V. , Murty P. N. , Murty C. R. K. 
Published: February 2015

Abstract
Specific volume and ultrasonic velocity measurements have been carried out on the liquid crystal N-(p-n-hexyloxybenzylidene)-p-n-butylaniline in the isotropic, nematic, smectic A, smectic B and smectic G phases. The variation of the specific volume with temperature shows that the corresponding transitions are of first order. Thermal expansion coefficients have been calculated for all the mesophases. The ultrasonic velocity variation with temperature confirms the transitions.
The Electronic Structure of the Octa-Sulphur Molecule: An ab Initio Configuration Interaction Study
Authors: Palmer Michael H. , Findlay Robert H. 
Published: February 2015

Abstract
An ab initio SCF calculation of better than double zeta qualitv (192 basic functions) acted as a starting point for a configuration interaction (CI) study. The final CI with 3408 configurations showed that the 3d orbital density was reduced further than the initial value of 0.1 e; the SCF configuration was dominant, but an element of in -out correlation occurred, with incorporation of the orbital 1a2 in replacement for 1b1 being notable in many configurations.
Influence of the Static Sample Temperature on the Mass Spectra of Alkali Halides and Metals Obtained with Pulsed Laser Induced Ion Generation
Authors: Schueler B. , Feigl P. K. D. , Krueger F. R. 
Published: February 2015

Abstract
Experimental investigations of the interdependence between the ion yield and the static sample temperature at a fixed laser irradiance. between the ion yield and the laser irradiance at different static sample temperatures and between the ion detection threshold irradiance and the static sample temperature are reported. Laser wavelengths of 532 nm. 355 nm and 266 nm have been used to obtain the data. The laser pulse duration was 10 ns. Experimental results for alkali halides and metals are reported and compared. A strong dependence of the experimental parameters mentioned above on the static sample temperature has been observed for alkali halides. In the case of metals only minor effects have been found. In any case the different laser irradiation wavelengths do not significantly effect the experimental results.
Complicated Poincaré Half-Maps in a Linear System
Authors: Uehleke Bernhard , Rössler Otto E. 
Published: February 2015

Abstract
Poincaré half-maps can be used to characterize the behavior of recurrent dynamical systems. Their usefulness is demonstrated for a linear three-dimensional single-loop feedback system. In this example everything can be calculated analytically. The resulting half-maps are "benign" endomorphic maps with a complicated topological structure. This is surprising since the combination of two such half-maps (yielding an ordinary Poincaré map) always implies simple behavior in a linear system. The method has a direct bearing on the theory of piecewise linear systems -like the well-known Danziger-Elmergreen system of hormonal regulation.
Rovibrational Analysis of the ν3 Band of Diazomethane, H2CNN
Authors: Vogt Jürgen , Winnewisser Manfred 
Published: February 2015

Abstract
The ν3 fundamental of diazomethane. which essentially corresponds to a symmetric methylene deformation has been reinvestigated at a resolution of 0.07 cm-1 . The J- and Ka-structures of this A-type band have been resolved and analysed for the first time. The rovibrational assignment is given and, using Watson's S-reduced Hamiltonian, the rotational and quartic centrifugal distortion constants could be determined for the first excited vibrational state of the symmetric methylene deformation.
Absorption Spectra of Substituted 2-Phenylindan-1,3-Dion-2-YL Radicals in Solution
Authors: Zechner J. , Getoff N. , Timtcheva I. , Fratev F. , Minchef St. 
Published: February 2015

Abstract
Flash photolysis of a series of 2-phenylindandione-1,3 derivatives substituted in the 4′ position results in both the formation of stable benzylidenephthalides and of phenylindan-1,3-dion-2-yl radicals. The u. v. absorption maxima of these radicals are dependent on the solvent and show a bathochromic shift upon substitution. These substitution effects were correlated by means of a linear free energy relationship. Attempts were made to draw conclusions concerning the changes in the gap of the states involved and their curvature due to substitution.
Kristallstruktur und Schwingungsspektren des Di-Blei-Hexaselenohypodiphosphates Pb2P2Se6 / Crystal Structure and Vibrational Spectra of Pb2P2Se6
Authors: Becker Robert , Brockner Wolfgang , Schäfer Herbert 
Published: February 2015

Pb2P2Se6 crystallizes in the monoclinic system, space group Pn (No. 13) with the lattice constants
a = 974.2 (4) pm. b = 766.2 (3) pm. c = 689.8 (3) pm, β=91.44(5)°.
The title compound is isotypic to the homologous Pb2P2S6. In the structure there are discrete P2Se4-
6 anions.
Far infrared, infrared and Raman spectra of this compound have been recorded. The observed frequencies are assigned on the basis of P2Se4-
6 units with C2h symmetry in the crystal. DTA-data have been determined and interpreted.
Messung der Geschwindigkeitskonstanten der Reaktion NH2+CH4→NH3+CH3 hinter einfallenden Stoßwellen / Measurements of the Rate Constant of the Reaction NH2+CH4→NH3+CH3 behind Incident Shock Waves
Authors: Möller W. , Wagner H. Gg. 
Published: February 2015

The rate constant of the reaction NH2+CH4→NH3+CH3 was measured at temperatures of about 1800 K by time-resolved UV-spectroscopy of the products behind incident shock waves. NH2 was produced by the presence and thermal decomposition of hydrazine.
The data were evaluated by fitting simulated concentration-time-profiles to the measured ones.
A mean rate constant k = (4±2) 1011 cm3 mol-1 s-1 1730 <T/K < 1950 was obtained.
The temperature dependence of the reaction is discussed.
Variationally Determined Occupation "Numbers" in an Extended Thomas-Fermi Scheme
Authors: Müller A. M. K. 
Published: February 2015

Abstract
Thomas-Fermi theory is generalized by the introduction of an occupation distribution function f(s). The ansatz f(s) = Ɵ (s1 - s) of the conventional TF theory is derived from a variational principle. The implications with respect to the density functional theory are discussed. Future work is intended to include interaction, leading to deviations from the step function, which will account for correlation effects.
Investigation of the 14N Quadrupole Hyperfine Structure and the Stark Effect of Methyl Isocyanate and Methyl Isothiocyanate by Microwave Fourier Transform Spectroscopy
Authors: Kasten W. , Dreizler H. 
Published: February 2015

The nitrogen 14N quadrupole hyperfine structure and the Stark effect in the rotational spectra of methyl isocyanate and methyl isothiocyanate were investigated by high resolution microwave Fourier transform spectroscopy.
The components of the coupling tensor in the principal inertia axis system and the n a components of the dipole moments have been determined.
35Cl NQR Spectroscopy on Salts and Molecular Compounds of Trichloroacetic Acid
Authors: Fichtner Winfried , Markworth Axel , Weiden Norbert , Weiss Alarich 
Published: February 2015

The temperature dependence of salts M(1)H(Cl3CCOO)2 and molecular compounds of trichloroacetic acid with amines and benzaldehydes, TCA · X, was studied,
The data fit rather well to the known dependence of the mean frequency shift Δ <v(35Cl)> on the pkadifference of X with respect to TCA. A linear relation is observed between the bleaching out temperature Tb of the 35Cl NQR lines and Δ <v(35Cl)> for M(1)H(Cl3CCOO)2 and for TCA · X, X = benzaldehydes.
Nonuniform Chaotic Dynamics and Effects of Noise in Biochemical Systems
Authors: Herzel H. , Ebeling W. , Schulmeister Th. 
Published: February 2015

Biochemical models capable of sustained oscillations and deterministic chaos are investigated. Chaos is characterized by exponential separation of near-by trajectories in the long-term average. However, we observed rather large deviations from purely exponential separation termed "nonuniformity". A quantitative description and consequences of nonuniformity are discussed.
Furthermore, the influence of short-correlated noise is treated using next-amplitude maps and Lyapunov exponents. Drastic amplification of fluctuations in non-chaotic systems and relative robustness of chaos were found.
Wechselwirkung von Neutronen mit Wolfram und seinen Isotopen
Authors: Knopf K. , Waschkowski W. 
Published: February 2015

The coherent neutron scattering lengths and total cross sections of elemental and oxide samples of natural and isotopically enriched W are determined. From these results the following coherent scattering lengths, b, and absorptions at 0.0253 eV, σγ were deduced:
b (natW) = 4.86±0.02 fm, σγ = 17.3 ±0.5 b ,
b (182W) = 7.04±0.04 fm, σγ = 19.6±0.3 b ,
b (183W) = 6.59±0.04 fm, σγ = 10.5±0.2 b ,
b (184W) = 7.55±0.06 fm, σγ = 1.7±0.1 b ,
b (186W) = -0 .7 3±0.04 fm, σγ = 38.5 ±0.8 b .
By comparison with the resonance parameters, the incoherence and the potential radii are derived and discussed. The bound level on W-182 must be fitted with a scattering width of gI0
n = 161 meV at E0 = - 94 eV.
Anthracene Adsorbed at the Solid/Liquid Interface.A2H-NMR Study of the Dynamics and Structure
Authors: Neue G. 
Published: February 2015

Abstract

2H-NMR relaxation time studies were performed on the adsorption system anthracene + cyclo-hexane/graphite at 295.2 K. Translational and rotational diffusion coefficients are determined for adsorbed anthracene molecules. No trace of rotational anisotropy with respect to the surface was found rendering the term orientation meaningless for a description of the structure of the adsorbed layer. Instead, a model is proposed viewing the solvent as the primary component forming a foam-like hollow structure on top of the solid, where each cavity contains an anthracene molecule which performs almost isotropic rotational diffusion.
1H and 19F NMR Study of Ammonium Ion Motion in Ammonium Trifluorostannate (II)
Authors: Hirokawa Kiyofumi , Furukawa Yoshihiro 
Published: February 2015

Abstract
The temperature dependences of the second moment and spin-lattice relaxation time of 1H and 19F NMR were measured on ammonium trifluorostannate (II) NH4SnF3. It was found that the NH4
+ ions having a C3 symmetry in the crystal undergo overall reorientations with an activation energy of 22 kJ mol - 1.
TheInfrared Spectrum of CS2in the ν3Band Region
Authors: Winther Flemming , Heyne Ursula , Guarnieri Antonio 
Published: February 2015

Abstract
A total number of 24 bands of the carbon disulfide isotopomers 32S2
12C, 34S12C32S, 33S12C32S, 34S2
12C, 32S2
13C, and 34S13C32S between 1555 and 1455 cm - 1 have been investigated. Vibrational frequencies and rotational constants have been determined for the bands.
Molar Volumes of LiNO3-Ca(NO3)2 and LiNO3-Ba(NO3)2 Melts
Authors: Igarashi Kazuo , Shimada Mutsumi , Mochinaga Junichi 
Published: February 2015

Abstract
The molar volumes of molten LiNO3-Ca(NO3)2 and LiNO3-Ba(NO3)2 mixtures were measured dilatometrically and are represented as functions of composition and temperature.
On the Global Quantum Dynamics of Multi- Lattice Systems with Non-linear Classical Effects
Authors: Duffner E. , Rieckers A. 
Published: February 2015

Abstract
The microscopic dynamics for a class of long range interacting multi-lattice quantum systems is constructed in the thermodynamical limit by means of operator algebraic concepts. By direct estimations the existence of the limiting Schrödinger dynamics is proven for a set of states, which comprises also globally non-equilibrium situations. The expectation values of the classical observables in the pure phase states are shown to satisfy a set of coupled non-linear differential equations. The limiting Heisenberg dynamics is derived as a W*-automorphism group in the partially universal von Neumann algebra which corresponds to the selected set of states; it is in general, however, not σ-weakly continuous in the time parameter.
Fluoreszenz -Untersuchungen an Distyrylbenzolen
Authors: Oelkrug Dieter , Rempfer Klaus , Prass Ellen , Meier Herbert 
Published: February 2015

Abstract
The absorption and fluorescence of three isomeric distyrylbenzenes are investigated as function of temperature. From the fluorescence decay times and fluorescence quantum yields two classes of oligostyrylarenes can be distinguished. A decisive criterion for this classification is, whether the first excited singlet state S1 belongs to an allowed or forbidden transition S0→S1.
Microwave Spectra of Furazan II. Nuclear Quadrupole Coupling in d1-Furazan
Authors: Stiefvater Otto L. 
Published: February 2015

Abstract
The nuclear quadrupole coupling constants for the two nitrogen atoms in monodeuterated furazan (C2HDN2O) were determined from the hyperfine structure of eight rotational transitions with low J-values. The coupling constants along the inertial axes are:
χaa (2) = + 3.546(10) MHz, χaa (5) = -5.044(10) MHz,
χbb (2) = -4.690(10) MHz, χbb (5) = + 3.900(10) MHz,
χcc (2) = + 1.144(10) MHz, χcc (5) = + 1.144(10) MHz.
In conjunction with structural information from the preceding study, these data yield the principal coupling constants, with 3er-uncertainties, as:
χR(2/5) = - 5.53 (4) MHz,
χT(2/5) = + 4.39(4)MHz,
χR(2/5) = + 1.14(4) MHz.
The radial electric field gradients deviate from the direction of the external bisector of the ring angle ONC by 24.6° towards the oxygen atom.
These results are in qualitative agreement with previous work by NQR spectroscopy and with the results of ab initio molecular orbital calculations.
Theoretical Studies of the Electric Field Gradient in Hexachlorometallates
Authors: Borchers Dirk , Schmidt Peter C. , Weiss Alarich 
Published: February 2015

Abstract
The electric field gradient (EFG) at the chlorine site is calculated for cubic compounds of the K2PtCl6-type (space group Fm3m), M2
IMIVCl6, where M1 is an alkali metal and MeIV a tetravalent element. In the calculations the total EFG is subdivided into the contribution of the complex [MIVCl6]2-, EFGcomplex, and the contribution of the ions outside the complex, EFGlattice. EFGcomplex is calculated by the local electron density formalism using the MS-Xα-method, and EFGlattice is determined by the point charge model.
It is found that EFGcomplex is positive whereas EFGlattice is negative. Including antishielding effects, the magnitude of EFGlattice is about one fourth of EFGcomplex. The trends in the EFG for the various compounds found theoretically are the same as the trends in the experimental nuclear quadrupole coupling constants e2Q q/h. However, the absolute values of EFGtheo are smaller than the values EFGexp deduced from e2Q q/h.
For a fixed central atom MIV the (positive) EFGexp is increasing with increasing radii of the cations (and increasing lattice constant). This increase can be understood by an increase of EFGlattice.
On the other hand, for fixed cations and different tetravalent metal atoms, the EFG is increasing with increasing electronegativity of the central atom. This can be understood by an increase of EFGcomplex. For distorted octahedra it is found that the change in the EFG due to the distortion is also due to a change in EFGcomplex.