Selecting an Effective Entropy Estimator for Short Sequences of Bits and Bytes with Maximum Entropy

Entropy makes it possible to measure the uncertainty about an information source from the distribution of its output symbols. It is known that the maximum Shannon’s entropy of a discrete source of information is reached when its symbols follow a Uniform distribution. In cryptography, these sources have great applications since they allow for the highest security standards to be reached. In this work, the most effective estimator is selected to estimate entropy in short samples of bytes and bits with maximum entropy. For this, 18 estimators were compared. Results concerning the comparisons published in the literature between these estimators are discussed. The most suitable estimator is determined experimentally, based on its bias, the mean square error short samples of bytes and bits.     

Role of emulsifier on the particle size and polymer particle size distribution using multiwavelength spectroscopy measurements

Latex emulsions depend strongly on the polymer composition, and particle size distribution, which in turn, is a function of the preparation of the latex and on the formulation and composition variables. This study reports measurements of particle size and particle size distribution of latex emulsions as function of the reaction time and the type and concentration of emulsifier by using the multiwavelength spectroscopy technique. Results show changes in the particle size of latex emulsions with the reaction time, obtaining larger particles and broader distributions with increasing of Tween 80 ratio. The steric stabilization provides the sole nonionic emulsifier is not enough to protect the polymer particle, causing the flocculation among the interactive particles, resulting in unstable latex. However, latex emulsions prepared with Tween 80 ratio <70 wt.% can stabilize efficiently the nucleated particles, probably due to the effects provided by both, the electrostatic and steric stabilization mechanisms. The same effect is shown in the curves of conversion (%) as a function of reaction time, resulting in slower polymerization rate for Tween 80 ratio >70 wt.%. On the other hand, smaller polymer particles, in all range of emulsifier mixture, have been obtained to higher emulsifier concentration.     

Microbial transformation of marine halogenated sesquiterpenes

The sesquiterpene pacifenol is one of the main constituents of the red alga Laurencia claviformis. Earlier work on the semisynthetic derivatives of pacifenol afforded a series of halogenated sesquiterpenes. The aim of the present work was to obtain new hydroxylated derivatives of halogenated sesquiterpenes by means of microbial transformation using Aspergillus niger, Gibberella fujikuroi and Mucor plumbeus. The best results were obtained with M. plumbeus. The microbiological transformation by M. plumbeus of pacifenol, and two semisynthetic derivatives, is described. The structures of the new compounds obtained were determined by spectroscopic means.     

Formation of simple organic molecules in the interstellar medium

In this work we present a methodology for the synthesis of simple molecules from basic formaldehyde (H₂CO) precursors. We have approached this challenging problem by considering a basic dimerization scheme that eventually leads to diose and methyl formate, using an HCO⁺ proton source. This species was chosen due to its ample abundance in the atmosphere. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2008     

The electronic origin of unusually large nJFN coupling constants in some fluoroximes

SOPPA(CCSD) calculations show that the FC term is the most important contribution to the through‐space transmission of J_FN coupling constants for the fluoroximes studied in this work. Because of the well‐known behavior of FC term, a new rationalization for the experimental ^TSJ_FN SSCC is presented. It is mainly based on the overlap matrix (S_ij) between fluorine and nitrogen lone pairs obtained from NBO analyses. An expression is proposed to take into account the influence of the electronic density (D_ij) between coupled nuclei as well as the s% character at the site of the coupling nuclei of bonds and non‐bonding electron pairs involved in D_ij. In using this approach, a linear correlation between ^TSJ_FN versus D_ij is obtained. The most important aspect of this rationalization is related to the facility for understanding the behavior of some unusual experimental coupling constants. It is shown that, at least in this case, the electronic origin of the so‐called through‐space coupling is transmitted through to the overlap of orbitals on the coupled atoms, suggesting that, at least for these compounds, instead of through‐space coupling, it should better be dubbed as ‘through overlapping orbital coupling’. Copyright © 2013 John Wiley & Sons, Ltd.     

Exploring the structural and electronic properties of nitrogen-containing exohydrogenated carbon nanotubes: a quantum chemistry study

Saturated nanotubes consisting of 2–10 and 20 layers of cyclic units of six-membered rings, each one having a pyrimidine-like framework (i.e., –C–C–C–N–C–N–), were studied by quantum chemistry methods using Density Functional Theory (DFT) at the B3LYP/6-31G* level of theory. Four different nanotube (NT) configurations were theoretically studied in this work. They were formed by covalently arranging each layer over the other, with uniform relative rotations of 0°, 60°, 120°, and 180° with respect to each of the layers. Different structures can be created by modulating the relative rotation as layers are added to the main nanostructure. NTs with a relative rotation of 60° showed both greater stabilities and highest potential for catalytic activity. All of them showed band gaps of around 0.2 eV. Charges and other properties can be controlled by appropriate layer arrangement. The studied families of NTs have a very small diameter and could find potential applications in chemistry, physics, and medicine.     

The hausdorff dimension of the harmonic class on negatively curved surfaces

We study the regularity of the Hausdorff dimension of the harmonic class of a surface M of negative curvature as a function of the riemannian metric. We prove that it is a C^{r− 3} function of the metric in the Banach manifold of C^r riemannian metrics on M. We also prove regularity results for some asymptotic quantities associated to the Brownian motion on M.     

Exo conformers of N‐(pyridin‐2‐yl)‐ and N‐(pyridin‐3‐yl)norbornene‐5,6‐dicarboximide crystals

Two isomeric pyridine‐substituted norbornenedicarboximide derivatives, namely N‐(pyridin‐2‐yl)‐exo‐norbornene‐5,6‐dicarboximide, (I), and N‐(pyridin‐3‐yl)‐exo‐norbornene‐5,6‐dicarboximide, (II), both C₁₄H₁₂N₂O₄, have been crystallized and their structures unequivocally determined by single‐crystal X‐ray diffraction. The molecules consist of norbornene moieties fused to a dicarboximide ring substituted at the N atom by either pyridin‐2‐yl or pyridin‐3‐yl in an anti configuration with respect to the double bond, thus affording exo isomers. In both compounds, the asymmetric unit consists of two independent molecules (Z′ = 2). In compound (I), the pyridine rings of the two independent molecules adopt different conformations, i.e. syn and anti, with respect to the methylene bridge. The intermolecular contacts of (I) are dominated by C—H...O interactions. In contrast, in compound (II), the pyridine rings of both molecules have an anti conformation and the two independent molecules are linked by carbonyl–carbonyl interactions, as well as by C—H...O and C—H...N contacts.