Density functional theory (DFT) studies of weakly interacting complexes have recently focused on the importance of van der Waals dispersion forces, whereas the role of exchange has received far less attention. Here, by exploiting the subtle binding between water and a boron and nitrogen doped benzene derivative (1,2-azaborine) we show how exact exchange can alter the binding conformation within...

In this paper we describe a novel general purpose image interpolation method based on the combination of two different procedures. First, an adaptive algorithm is applied interpolating locally pixel values along the direction where second order image derivative is lower. Then interpolated values are modified using an iterative refinement minimizing differences in second order image derivatives,...

In this paper, we address the problem of egomotion estimation for a monocular moving observer, under arbitrary translation and rotation. This is a key step for the navigation of any autonomous system. The method we propose is uniquely based on the spatio-temporal image derivatives, and has O(n2) complexity. We search the image for particular geometric properties of the normal flow, tightly conn...

Traditionally, the Structure From Motion (SFM) problem has been solved using feature correspondences. This approach requires reliably detected and tracked features between images taken from widespread locations. In this paper, we present a new paradigm to the SFM problem for planar scenes. The novelty of the paradigm lies in the fact that instead of image feature correspondences, only image der...

Cinnamaldehyde, of the genius Cinnamomum, is a major constituent of the bark of the cinnamon tree and possesses broad-spectrum antimicrobial activity. In this study, we used best multiple linear regression (BMLR) to develop quantitative structure activity relationship (QSAR) models for cinnamaldehyde derivatives against wood-decaying fungi Trametes versicolor and Gloeophyllun trabeum. Based on ...

In the context of dense stereo matching of pixels, we study the combination of different correlation measures. Considering the previous work about correlation measures, we use some measures that are the most significant in five kinds of measures based on: cross-correlation, classic statistics, image derivatives, nonparametric statistics and robust statistics. More precisely, this study validate...

The electron delocalization of benzene (C6H6) and hexafluorobenzene (C6F6) was analyzed in terms of the induced magnetic field, nucleus-independent chemical shift (NICS), and ring current strength (RCS). The computed out-of-plane component of the induced magnetic field at a distance (r) greater than or equal to 1.0 Å above the ring center correlates well (R (2)>0.99) with the RCS value. Accordi...

A novel type of deprotonative functionalization of aromatics was accomplished with a phosphazene base (t-Bu-P4 base). For various nitrogen heteroaromatics and benzene derivatives, deprotonative 1,2-additions proceeded with the t-Bu-P4 base and ZnI(2) as an additive in the presence of carbonyl compounds. The t-Bu-P4 base has both extremely strong Brønsted basicity and less nucleophilicity due to...

The oxidation behavior of twenty organic chemicals from four different classes (sugars, benzene derivatives, alcohols and carboxyl acids) were investigated using the official chemical oxygen demand (COD) methods (i.e., permanganate and dichromate methods) and their oxidation levels compared with the theoretical oxygen demand (ThOD) values. In addition, the correlation between the official COD a...

A series of benzene derivatives with different substituents adsorbed on graphene was investigated using a density-functional tight-binding method with a dispersion correction. Compared to benzene, the derivative with either an electron-withdrawing or -donating substituent exhibits stronger physisorption. Moreover, the steric size of the substituent is important in determining the adsorption str...