Scattering Parameters of FSS on Anisotropic Layers at Millimeter Wave Frequencies

The analysis of periodic structures on anisotropic substrates is presented for incident millimeter waves. Frequency selective surface structures composed by a periodic array of conducting crossed dipoles on anisotropic layers are analyzed. A full-wave analysis for the problem of scattering is performed. The formulation uses the moment method in combination with the immitance approach, in the Fourier domain, to determine the scattering parameters of the considered structures. A set of entire-domain type basis functions is used in the expansion for the unknown induced current. This analysis is computationally efficient, and its accuracy is verified by the agreement between results obtained in this work and those available in the literature, for particular cases.     

Full-wave analysis of a nonradiative dielectric waveguide with apseudochiral Ω-slab

This paper presents a new microwave device - a non-radiative dielectric (NRD) waveguide with a dielectric pseudochiral Ω-slab - the Ω-NRD waveguide. A rigorous full-wave analysis is presented and the modal equations for the longitudinal-section magnetic (LSM) and longitudinal-section electric (LSE) modes are derived. The dispersion curves and operational diagrams for the first hybrid LSM modes are presented. The effect of the pseudochiral Ω-medium is discussed. New interesting modal features are revealed, showing that the propagation characteristics may differ considerably from the common isotropic case     

A study of amino-protecting groups using the polarizable continuum model (PCM)

In order to better understand the performance of 1,2-dimethyl-5-acetyl barbituric acid (DMB) as an amino protecting group relative to 5,5-dimethylcyclohexane-1,3-dione (DMD), ab initio calculations were performed. pK_a calculations using the PCM model indicated that both molecules are more acidic in the enol form. Therefore, the protecting reaction of these molecules should involve the anions formed from the loss of a proton from the enol compounds. Contrary to what would be expected, the larger efficiency exhibited by the DMB molecule cannot be attributed to an extension of the electronic conjugation effect. In the absence of any other noticeable effect that could be responsible for the greater efficiency of the DMB molecule, we are inclined to believe that the difference could be accounted for by the presence of two independent centers of conjugation.This paper is dedicated to Jacopo Tomasi in recognition of his outstanding contribution to the field of computational chemistry in solution. The authors are honored to contribute to this volume; especially so for two of them (COS and MACN) who have the privilege of his friendship.Acknowledgements The authors would like to thank the Brazilian research agencies CNPq, CAPES and FAPERJ for the financial support. C. O. da Silva thanks the Dipartimento di Chimica e Chimica Industriale, University of Pisa, where the MCSCF calculations were performed.     

Prescribed Mean Curvature Hypersurfaces in Hn+1(-1) with Convex Planar Boundary, I

We study immersed prescribed mean curvature compact hypersurfaces with boundary in Hⁿ⁺¹(-1). When the boundary is a convex planar smooth manifold with all principal curvatures greater than 1, we solve a nonparametric Dirichlet problem and use this, together with a general flux formula, to prove a parametric uniqueness result, in the class of all immersed compact hypersurfaces with the same boundary. We specialize this result to a constant mean curvature, obtaining a characterization of totally umbilic hypersurface caps.     

Characterizing neuromorphologic alterations with additive shape functionals

The European Physical Journal B - The complexity of a neuronal cell shape is known to be related to its function. Specifically, among other indicators, a decreased complexity in the dendritic trees...     

QSAR modeling of in vitro inhibition of cytochrome P450 3A4

We report the QSAR modeling of cytochrome P450 3A4 (CYP3A4) enzyme inhibition using four large data sets of in vitro data. These data sets consist of marketed drugs and drug-like compounds all tested in four assays measuring the inhibition of the metabolism of four different substrates by the CYP3A4 enzyme. The four probe substrates are benzyloxycoumarin, testosterone, benzyloxyresorufin, and midazolam. We first show that using state-of-the-art QSAR modeling approaches applied to only one of these four data sets does not lead to predictive models that would be useful for in silico filtering of chemical libraries. We then present the development and the testing of a multiple pharmacophore hypothesis (MPH) that is formulated as a conceptual extension of the traditional QSAR approach to modeling the promiscuous binding of a large variety of drugs to CYP3A4. In the simplest form, the MPH approach takes advantage of the multiple substrate data sets and identifies the binding of test compounds as either proximal or distal relative to that of a given substrate. Application of the approach to the in silico filtering of test compounds for potential inhibitors of CYP3A4 is also presented. In addition to an improvement in the QSAR modeling for the inhibition of CYP3A4, the results from this modeling approach provide structural insights into the drug-enzyme interactions. The existence of multiple inhibition data sets in the BioPrint database motivates the original development of the concept of a multiple pharmacophore hypothesis and provides a unique opportunity for formulating alternative strategies of QSAR modeling of the inhibition of the in vitro metabolism of CYP3A4.     

Determination of fluoroquinolones in chicken tissues by LC-coupled electrospray ionisation and atmospheric pressure chemical ionisation

The aim of this work was to develop a method for determining seven quinolones (ciprofloxacin, danofloxacin, enrofloxacin, sarafloxacin, difloxacin, oxolinic acid and flumequine) in chicken muscle by LC coupled to MS. Two ionisation techniques, ESI and atmospheric pressure chemical ionisation (APCI) were compared using standard solutions. LOD and LOQwere determined under the optimised conditions for the two sources. The ESI was found the best for the purpose. The optimised method (LC-ESI-MS) was validated for the simultaneous analysis of the quinolones regulated by European Community in spiked chicken tissues, using norfloxacin as internal standard. Recoveries obtained varied in the range 60-109%. This method was compared with LC-UV method established previously.     

Nature of the chemical bond in protonated methane

Protonated methane, CH(5)(+), is a key reactive intermediate in hydrocarbon chemistry and a borderline case for chemical structure theory, being the simplest example of hypercoordinated carbon. Early quantum mechanical calculations predicted that the properties of this species could not be associated with only one structure, because it presents serious limitations of the Born-Oppenheimer approximation. However, ab initio molecular dynamics and diffusion Monte Carlo calculations showed that the most populated structure could be pictured as a CH(3) tripod linked to a H(2) moiety. Despite this controversy, a model for the chemical bonds involved in this ion still lacks. Here we present a modern valence bond model for the electronic structure of CH(5)(+). The chemical bond scheme derived directly from our calculations pictures this ion as H(3)C...H(2)(+). The fluxionality can be seen as the result of a proton transfer between C-H bonds. A new insight on the vibrational bands at approximately 2400 and approximately 2700 cm(-1) is suggested. Our results show that the chemical bond model can be profitably applied to such intriguing systems.