[Pb2(AMP)2(μ‐X)2X2], X = Br− and I−, AMP = 2‐aminomethylpyridine,Two New Dimeric Lead(II) Complexes Extended in One‐dimensional Helical Chain Polymers by Noncovalent π–π‐stacking

The two lead(II) complexes [Pb₂(AMP)₂(μ‐X)₂X₂], X = Br^?, I^? and AMP = 2‐aminomethylpyridine, have been synthesized and characterized. Self‐assembly of these compounds in the solid state via π–π‐stacking interactions is discussed.     

Development of an on-line high performance liquid chromatography detection system for human cytochrome P450 1A2 inhibitors in extracts of natural products

An on-line HPLC screening method for detection of inhibitors of human cytochrome P450 1A2 in extracts was developed. HPLC separation of extracts is connected to a continuous methoxyresorufin-O-demethylation (MROD) assay in which recombinant human P450 1A2 converts methoxyresorufin to its fluorescent metabolite resorufin. The system was tested with three P450 1A2 inhibitors, for which minimum detectable amounts (MDA) ranging from 0.7 to 9.5 ng were obtained. Analysis of a kava kava and a basil extract showed that the on-line system is applicable to complex mixtures, since in both extracts, peaks with P450 1A2 inhibiting activity were observed.     

Distinction and identification of lignins based on their volatile headspace composition

A new non-degradation methodology is proposed for the distinction and identification of lignins, according to their biological origin and/or isolation methodology, using an electronic aroma sensing system. The system, once trained with representative lignins, could quickly and objectively be used as a simple tool by providing, in real-time, information about the lignin origin, based on their headspace volatile composition. In order to understand which kind of volatile compounds are responsible to the different sensors response present in the headspace, lignins were also analysed by headspace-solid phase microextraction followed by gas chromatography-mass spectrometry detection mode (HS-SPME/GC-MS). Among volatile compounds in the lignin headspace were identified a series of aromatic compounds, C14 to C18 fatty acids and an isoprenoid, squalene. It was proposed that a small proportion of volatile degradation products emerged during the lignin partial degradation during the technogenic process (i.e. delignification) play a key role regarding the aroma sensor response.     

A Nonhomogeneous Boundary Value Problem for the Boussinesq Equation on a Bounded Domain

In this paper, we study the well-posedness of an initial-boundary-value problem (IBVP) for the Boussinesq equation on a bounded domain,\begin{cases} &u_{tt}-u_{xx}+(u^2)_{xx}+u_{xxxx}=0,\quad x\in (0,1), \;\;t>0,\\ &u(x,0)=\varphi(x),\;\;\; u_t(x,0)=ψ(x),\\ &u(0,t)=h_1(t),\;\;\;u(1,t)=h_2(t),\;\;\;u_{xx}(0,t)=h_3(t),\;\;\;u_{xx}(1,t)=h_4(t).\\ \end{cases} It is shown that the IBVP is locally well-posed in the space $H^s (0,1)$ for any $s\geq 0$ with the initial data $\varphi,$ $\psi$ lie in $H^s(0,1)$ and $ H^{s-2}(0,1)$, respectively, and the naturally compatible boundary data $h_1,$ $h_2$ in the space $H_{loc}^{(s+1)/2}(\mathbb{R}^+)$, and $h_3 $, $h_4$ in the the space of $H_{loc}^{(s-1)/2}(\mathbb{R}^+)$ with optimal regularity.     

Accelerating Causal Inference and Feature Selection Methods through G-Test Computation Reuse

This article presents a novel and remarkably efficient method of computing the statistical G-test made possible by exploiting a connection with the fundamental elements of information theory: by writing the G statistic as a sum of joint entropy terms, its computation is decomposed into easily reusable partial results with no change in the resulting value. This method greatly improves the efficiency of applications that perform a series of G-tests on permutations of the same features, such as feature selection and causal inference applications because this decomposition allows for an intensive reuse of these partial results. The efficiency of this method is demonstrated by implementing it as part of an experiment involving IPC–MB, an efficient Markov blanket discovery algorithm, applicable both as a feature selection algorithm and as a causal inference method. The results show outstanding efficiency gains for IPC–MB when the G-test is computed with the proposed method, compared to the unoptimized G-test, but also when compared to IPC–MB++, a variant of IPC–MB which is enhanced with an AD–tree, both static and dynamic. Even if this proposed method of computing the G-test is presented here in the context of IPC–MB, it is in fact bound neither to IPC–MB in particular, nor to feature selection or causal inference applications in general, because this method targets the information-theoretic concept that underlies the G-test, namely conditional mutual information. This aspect grants it wide applicability in data sciences.     

h-MoO3 phase transformation by four thermal analysis techniques

Journal of Thermal Analysis and Calorimetry - Molybdenum trioxide (MoO3) has been studied by four thermal analysis techniques. The as-synthesized material has hexagonal structure (h-MoO3). The...     

Computer-aided product design of alternative solvents based on phase equilibrium synergism in mixtures

A systematic methodology is proposed to find binary azeotropic mixtures as new alternative solvents for the extraction process of volatile aroma molecules widely used in perfume and cosmetic industries. We investigated the use of the reverse engineering approach with computer-aided product design (CAPD) instead of the traditional “trial and error” approach. First, the design problem is defined from the real functionalities of the classical solvents. The latter are translated into physicochemical properties and the corresponding boundary values for each property are defined. The reverse engineering method coupled with CAPD consists in using optimization techniques for building molecular structures that match as best as possible the complete set of target physicochemical properties, thus defining for each candidate a performance index. Property values are evaluated by using group contribution methods for each molecular structure generated by a CAPD tool or by using database values. Acknowledging the contradictory relationship between two selected physicochemical properties, that is, low boiling temperature and high flash point, which is rarely found in pure components, binary azeotropic mixtures were studied to enhance the global performance of solvent candidates. Dimethyl carbonate used as a solvent for the extraction of aroma molecules from plants exhibits between the boiling temperature and the flash point. It was selected as the key component for designing binary azeotropic mixtures. The global performance of the binary azeotropic mixtures was verified by means of calculations of the vapor–liquid and liquid–liquid equilibrium using modified universal functional activity coefficient (UNIFAC) method as a thermodynamic method.     

Theoretical study of electronic properties of organic photovoltaic materials

It has been proved that fullerene derivatives, in which an oligophenylenevinylene (OPV) group is attached to C(60), present an interesting photophysical phenomenon and can be incorporated into photovoltaic cells. In these systems, the OPV acts as electron donor upon excitation, and then fullerene absorbs photoexcited electrons. These new organic semiconductor materials offer the prospect of lower manufacturing costs and they present several advantages: easy fabrication, large area, flexible and light weight devices when compared with inorganic counter parts. In the present theoretical study, oligomeric chains of p-phenylenevinylene (n-PPV, n = 3-8 units) and C(60)-OPV hybrids have been studied by density functional theory (DFT). Electronic properties such as electronic absorption and emission spectra were calculated in order to determinate how the increment of spectroscopic units affects their electronic behavior. These properties were carried out with time dependent-density functional theory (TD-DFT) and ZINDO semiempirical method. The theoretical calculations of the structural properties of n-PPV and fullerene-OPV hybrids were obtained using PBE1PBE/6-31G and ONIOM two-layered version, respectively. All calculations were done with Gaussian 03W program package.