Combined Spectroscopic and TD-DFT Analysis to Elucidate Substituent and Acidochromic Effects in Organic Dyes: A Case Study on Amino- versus Nitro-Substituted 2,4-Diphenylquinolines

A combined spectroscopic and TD-DFT case study was performed, to identify a robust method to calculate the complex near UV/Vis absorption spectra of various amino- vs. nitro-substituted 2,4-diphenylquinolines, which vary strongly under neutral and successively acidic conditions. For this, different DFT functionals were tested for geometry optimization and the TD part to calculate the neutral and different protonated species in a fast screening approach, i. e. using single point calculations in an implicit solvent. Offset-corrected M06HF, hitherto only applied to polymers, was identified as a suitable method to reproduce the absorption spectra in a reasonable fashion for all different substitution pattern and all different protonated species at different pH values; moreover, the method properly predicts the energetic ordering of low-lying n-π* and ππ* transitions, which is decisive for the non-/emissive nature of the different compounds. In all, this might provide a valuable tool for computer-aided design of related classes of compounds.     

Random Constructions in Bell Inequalities: A Survey

Initially motivated by their relevance in foundations of quantum mechanics and more recently by their applications in different contexts of quantum information science, violations of Bell inequalities have been extensively studied during the last years. In particular, an important effort has been made in order to quantify such Bell violations. Probabilistic techniques have been heavily used in this context with two different purposes. First, to quantify how common the phenomenon of Bell violations is; and second, to find large Bell violations in order to better understand the possibilities and limitations of this phenomenon. However, the strong mathematical content of these results has discouraged some of the potentially interested readers. The aim of the present work is to review some of the recent results in this direction by focusing on the main ideas and removing most of the technical details, to make the previous study more accessible to a wide audience.     

Density of the Set of Generators of Wavelet Systems

Given a function ψ in the affine (wavelet) system generated by ψ, associated to an invertible matrix a and a lattice Γ, is the collection of functions In this paper we prove that the set of functions generating affine systems that are a Riesz basis of ${\cal L}^2({\Bbb R}^d)$ is dense in We also prove that a stronger result is true for affine systems that are a frame of In this case we show that the generators associated to a fixed but arbitrary dilation are a dense set. Furthermore, we analyze the orthogonal case in which we prove that the set of generators of orthogonal (not necessarily complete) affine systems, that are compactly supported in frequency, are dense in the unit sphere of with the induced metric. As a byproduct we introduce the p-Grammian of a function and prove a convergence result of this Grammian as a function of the lattice. This result gives insight in the problem of oversampling of affine systems.     

UPML formulation for truncating conductive media in curvilinear coordinates

This work presents a formulation based on UPML for truncating conductive media by using a local and non-orthogonal coordinate system to solve Maxwell’s equations by the FDTD method. The detailed procedure for obtaining the UPML equations for this case is shown and the complete equation set is provided.     

Asymptotic stability at infinity of planar vector fields

Let >0 andX be aC ¹ vector field on the plane such that: (i) for allq², Det(DX(q))>0; and (ii) for allp², with p, Trace(D(X(p))<0. IfX has a singularity and ² Trace(DX)dxdy is less than 0 (resp. greater or equal than 0), then the point at infinity of the Riemann sphere ²{} is a repellor (resp. an attractor) ofX.     

L p Results for the Pompeiu Problem with Moments on the Heisenberg Group

This article extends previous results on the Pompeiu problem with moments. On the Heisenberg group the results previously considered for L²(H_n) have been extended to the function spaces L^p(H_n) for 1 p . In the case of L(H_n), the conclusions recover differential conditions comparable to those observed in the Euclidean space Cⁿ.     

A correction algorithm for undersampled images using dynamic segmentation and entropy based focus criterion

A post-processing technique is presented for correcting images undersampled in k-space. The method works by taking advantage of the image's background zeros (dynamically segmented through the application of a threshold) to extrapolate the missing k-space samples. The algorithm can produce good quality images from a small set of k-space frequencies with only a few iterations of simple matrix operations, using the image entropy as the focus criterion. It does not require any special patient preparation, extra pulse sequences, complex gradient programming or specialized hardware. This makes it a good candidate for any application that requires short scan times or where only few frequencies can be sampled.     

Two-dimensional high-resolution NMR spectra in matched B(0) and B(1) field gradients

In a recent publication we presented a method to obtain highly resolved NMR spectra in the presence of an inhomogeneous B(0) field with the help of a matched RF gradient. If RF gradient pulses are combined with "ideal" 90 degrees pulses to form inhomogeneous z rotation pulses, the line broadening caused by the B(0) gradient can be refocused, while the full chemical shift information is maintained. This approach is of potential use for NMR spectroscopy in an inhomogeneous magnetic field produced by an "ex-situ" surface spectrometer. In this contribution, we extend this method toward two-dimensional spectroscopy with high resolution in one or both dimensions. Line narrowing in the indirect dimension can be achieved by two types of nutation echoes, thus leading to depth-sensitive NMR spectra with full chemical shift information. If the nutation echo in the indirect dimension is combined with a stroboscopic acquisition using inhomogeneous z-rotation pulses, highly resolved two-dimensional correlation spectra can be obtained in matched field gradients. Finally, we demonstrate that an INEPT coherence transfer from proton to carbon spins is possible in inhomogeneous B(0) fields. Thus, it is possible to obtain one-dimensional (13)C NMR spectra with increased sensitivity and two-dimensional HETCOR spectra in the presence of B(0) gradients of 0.4 mT/cm. These schemes may be of some value for ex-situ NMR analysis of materials and biological systems.