On maximizing clique, clique-Helly and hereditary clique-Helly induced subgraphs

Clique-Helly and hereditary clique-Helly graphs are polynomial-time recognizable. Recently, we presented a proof that the clique graph recognition problem is NP-complete [L. Alcón, L. Faria, C.M.H. de Figueiredo, M. Gutierrez, Clique graph recognition is NP-complete, in: Proc. WG 2006, in: Lecture Notes in Comput. Sci., vol. 4271, Springer, 2006, pp. 269-277]. In this work, we consider the decision problems: given a graph G=(V,E) and an integer k≥0, we ask whether there exists a subset V^′⊆V with |V^′|≥k such that the induced subgraph G[V^′] of G is, variously, a clique, clique-Helly or hereditary clique-Helly graph. The first problem is clearly NP-complete, from the above reference; we prove that the other two decision problems mentioned are NP-complete, even for maximum degree 6 planar graphs. We consider the corresponding maximization problems of finding a maximum induced subgraph that is, respectively, clique, clique-Helly or hereditary clique-Helly. We show that these problems are Max SNP-hard, even for maximum degree 6 graphs. We show a general polynomial-time -approximation algorithm for these problems when restricted to graphs with fixed maximum degree Δ. We generalize these results to other graph classes. We exhibit a polynomial 6-approximation algorithm to minimize the number of vertices to be removed in order to obtain a hereditary clique-Helly subgraph.     

A hybrid GRASP/VND algorithm for two- and three-dimensional bin packing

The three-dimensional bin packing problem consists of packing a set of boxes into the minimum number of bins. In this paper we propose a new GRASP algorithm for solving three-dimensional bin packing problems which can also be directly applied to the two-dimensional case. The constructive phase is based on a maximal-space heuristic developed for the container loading problem. In the improvement phase, several new moves are designed and combined in a VND structure. The resulting hybrid GRASP/VND algorithm is simple and quite fast and the extensive computational results on test instances from the literature show that the quality of the solutions is equal to or better than that obtained by the best existing heuristic procedures.     

Comparison of Singer's Formant, Speaker's Ring, and LTA Spectrum Among Classical Singers and Untrained Normal Speakers

Many studies have described and analyzed the singer's formant. A similar phenomenon produced by trained speakers led some authors to examine the speaker's ring. If we consider these phenomena as resonance effects associated with vocal tract adjustments and training, can we hypothesize that trained singers can carry over their singing formant ability into speech, also obtaining a speaker's ring? Can we find similar differences for energy distribution in continuous speech? Forty classically trained singers and forty untrained normal speakers performed an all-voiced reading task and produced a sample of a sustained spoken vowel /a/. The singers were also requested to perform a sustained sung vowel /a/ at a comfortable pitch. The reading was analyzed by the long-term average spectrum (LTAS) method. The sustained vowels were analyzed through power spectrum analysis. The data suggest that singers show more energy concentration in the singer's formant/speaker's ring region in both sung and spoken vowels. The singers' spoken vowel energy in the speaker's ring area was found to be significantly larger than that of the untrained speakers. The LTAS showed similar findings suggesting that those differences also occur in continuous speech. This finding supports the value of further research on the effect of singing training on the resonance of the speaking voice.     

Hidrogeochemical study in South Amazon region using Photoacoustic Spectroscopy

In this study we demonstrate the usefulness of the Photoacoustic Spectroscopy (PAS) in the investigation of water collected from a natural site located within the Amazon region, Brazil, during the wet to dry seasons transition (May/2006). The water samples were collected from different stages along a hydrologic pathway including precipitation water (Prec), groundwater (GW), through flow water (TF), overland flow water (OF), and stream flow water (SW). The observed photoacoustic spectral features, in the 0.3 to 1.0 μm wavelength region, fall within three distinct bands (C, S, and L). We found band-C, band-S and band-L occurring in the spectral range of 0.30 to 0.40 μm, 0.40 to 0.45 μm and 0.45 to 1.0 μm regions, respectively. The photoacoustic features shift peak positions and change intensities for all samples investigated, thus supporting the proposal of PAS as a useful technique to investigate water samples from natural environments.     

Thermochemistry of Surfactant-Templating of USY Zeolite

With the aim of understanding the thermochemistry of the introduction of mesoporosity in zeolites by using surfactants, high temperature oxide melt solution calorimetry was used to determine the change in the enthalpy of formation of USY zeolite before and after the introduction of mesoporosity. Our results confirm that this process only slightly destabilizes the zeolite by the additional surface area. However, this can be overcome by the stabilizing effect of the interactions between the surfactant and the zeolite framework.     

Elemental distribution by synchrotron X-ray microfluorescence of prostate 3D cell culture

Prostate cancer is a highly prevalent disease and ranks second among malignant neoplasms that affect men around the world, behind lung cancer alone. Trace elements are very important and are involved in many cellular processes. The X-ray microfluorescence technique is an advanced tool of high spatial resolution, sensitivity, multielemental analysis, and nondestructiveness for trace element study. This study aimed to investigate the elemental distribution in spheroids obtained through the following human prostate cell lines using synchrotron X-ray microfluorescence: tumor cell line androgen independent (DU145), tumor cell line androgen dependent (LNCaP), and normal cell line (RWPE-1). The measurements were performed with a standard geometry of 45° of incidence, excited by a white beam using a pixel of 25 μm and an acquisition time of 300 ms/pixel at the X-ray fluorescence beamline at the Synchrotron Light National Laboratory (Campinas, Brazil). The synchrotron X-ray microfluorescence results showed differences between groups in all elements analyzed and suggested that further studies should be performed to understand the relationship of these trace elements with the progression and development of the disease.     

Quantum mechanical modeling of Zn-based spinel oxides: Assessing the structural,vibrational, and electronic properties

The structural, electronic, and vibrational properties of two leading representatives of the Zn-based spinel oxides class, normal ZnX₂O₄ (X = Al, Ga, In) and inverse Zn₂MO₄ (M = Si, Ge, Sn) crystals, were investigated. In particular, density functional theory (DFT) was combined with different exchange-correlation functionals: B3LYP, HSE06, PBE0, and PBESol. Our calculations showed good agreement with the available experimental data, showing a mean percentage error close to 3% for structural parameters. For the electronic structure, the obtained HSE06 band-gap values overcome previous theoretical results, exhibiting a mean percentage error smaller than 10.0%. In particular, the vibrational properties identify the significant differences between normal and inverse spinel configurations, offering compelling evidence of a structure-property relationship for the investigated materials. Therefore, the combined results confirm that the range-separated HSE06 hybrid functional performs the best in spinel oxides. Despite some points that cannot be directly compared to experimental results, we expect that future experimental work can confirm our predictions, thus opening a new avenue for understanding the structural, electronic, and vibrational properties in spinel oxides.     

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.     

Magnetic transitions in NiBr2 6NH3 and NiCl2 6NH3 up to 75 koe

The field dependence of the magnetic susceptibility of powdered NiBr₂ 6NH₃ and NiCl₂ 6NH₃ was measured up to 75 koe at temperatures above and below T_N. The anomalies found are discussed in terms of other magnetic data known for these salts.