Journal of Quantitative Spectroscopy and Radiative Transfer, 182 + (2016) 87-93. doi:10.1016/j.jqsrt.2016.05.012

Oxide-based electronics have been well established as an alternative to silicon technology; however, typical processing requires complex, high-vacuum equipment, which is a major drawback, particularly when targeting low-cost applications. The possibility to deposit the materials by low-cost techniques such as inkjet printing has drawn tremendous interest in solution processible materials for electronic applications; however, high processing temperatures still required. To overcome this issue, solution combustion synthesis has been recently pursued. Taking advantage of the exothermic nature of the reaction as a source of energy for localized heating, the precursor solutions can be converted into oxides at lower process temperatures. Theoretically, this can be applied to any metal ions to produce the desired oxide, opening unlimited possibilities to materials' composition and combinations. Solution combustion synthesis has been applied for the production of semiconductor thin films based on ZnO, In2O3, SnO2 and combinations of these oxides, and also for high $ąppa$ dielectrics (Al2O3). All of which are required for numerous electronic devices and applications such as fully oxide-based thin-film transistors (TFTs). The properties of produced thin films are highly dependent on the precursor solution characteristics; hence, the influence of several processing parameters; organic fuel, solvent and annealing temperature was studied. Although precursor solution degradation/oxide formation mechanisms are not yet fully understood, particularly for thin films, we demonstrate that high-performance devices are obtained with combustion solution-based metal oxide thin films. The results clearly show that solution combustion synthesis is becoming one of the most promising methods for low-temperature flexible electronics.

Oxide electronic materials provide a plethora of possible applications and offer ample opportunity for scientists to probe into some of the exciting and intriguing phenomena exhibited by oxide systems and oxide interfaces. In addition to the already diverse spectrum of properties, the nanoscale form of oxides provides a new dimension of hitherto unknown phenomena due to the increased surface-to-volume ratio. Oxide electronic materials are becoming increasingly important in a wide range of applications including transparent electronics, optoelectronics, magnetoelectronics, photonics, spintronics, thermoelectrics, piezoelectrics, power harvesting, hydrogen storage and environmental waste management. Synthesis and fabrication of these materials, as well as processing into particular device structures to suit a specific application is still a challenge. Further, characterization of these materials to understand the tunability of their properties and the novel properties that evolve due to their nanostructured nature is another facet of the challenge. The research related to the oxide electronic field is at an impressionable stage, and this has motivated us to contribute with a roadmap on 'oxide electronic materials and oxide interfaces'. This roadmap envisages the potential applications of oxide materials in cutting edge technologies and focuses on the necessary advances required to implement these materials, including both conventional and novel techniques for the synthesis, characterization, processing and fabrication of nanostructured oxides and oxide-based devices. The contents of this roadmap will highlight the functional and correlated properties of oxides in bulk, nano, thin film, multilayer and heterostructure forms, as well as the theoretical considerations behind both present and future applications in many technologically important areas as pointed out by Venkatesan. The contributions in this roadmap span several thematic groups which are represented by the following authors: novel field effect transistors and bipolar devices by Fortunato, Grundmann, Boschker, Rao, and Rogers; energy conversion and saving by Zaban, Weidenkaff, and Murakami; new opportunities of photonics by Fompeyrine, and Zuniga-Perez; multiferroic materials including novel phenomena by Ramesh, Spaldin, Mertig, Lorenz, Srinivasan, and Prellier; and concepts for topological oxide electronics by Kawasaki, Pentcheva, and Gegenwart. Finally, Miletto Granozio presents the European action 'towards oxide-based electronics' which develops an oxide electronics roadmap with emphasis on future nonvolatile memories and the required technologies. In summary, we do hope that this oxide roadmap appears as an interesting up-to-date snapshot on one of the most exciting and active areas of solid state physics, materials science, and chemistry, which even after many years of very successful development shows in short intervals novel insights and achievements.

Solution processing of amorphous metal oxides has lately been used as an option to implement in flexible electronics, allowing a reduction of the associated costs and high performance. However, the research has focused more on the semiconductor layer rather than on the insulator layer, which is related to the stability and performance of the devices. This work aims to evaluate amorphous aluminum oxide thin films produced by combustion synthesis and the influence of far-ultraviolet (FUV) irradiation on the properties of the insulator on thin-film transistors (TFTs) using different semiconductors, in order to have compatibility with flexible substrates. An optimized dielectric layer was obtained for an annealing of 30 min assisted by FUV exposure. These thin films were applied in gallium–indium–zinc oxide TFTs as dielectrics showing the best results for TFTs annealed at 180 °C with FUV irradiation: good reproducibility with a subthreshold slope of 0.11 ± 0.01 V dec –1 and a turn-on voltage of −0.12 ± 0.05 V...

Journal of Quantitative Spectroscopy and Radiative Transfer, 174 + (2016) 79-87. doi:10.1016/j.jqsrt.2016.01.026

The two-photon $1{s}^{2}2s2p\phantom{\rule{0.16em}{0ex}}{}^{3}{P}_{0}\ensuremath{\rightarrow}1{s}^{2}{s}^{2}\phantom{\rule{0.16em}{0ex}}{}^{1}{S}_{0}$ transition in berylliumlike ions is investigated theoretically within a fully relativistic framework and a second-order perturbation theory. We focus our analysis on how electron correlation, as well as the negative-energy spectrum, can affect the forbidden $E1M1$ decay rate. For this purpose, we include the electronic correlation via an effective local potential and within a single-configuration-state model. Due to its experimental interest, evaluations of decay rates are performed for berylliumlike xenon and uranium. We find that the negative-energy contribution can be neglected at the present level of accuracy in the evaluation of the decay rate. On the other hand, if contributions of electronic correlation are not carefully taken into account, it may change the lifetime of the metastable state by up to 20%. By performing a fully relativistic $jj$-coupling calculation, we find a decrease of the decay rate by two orders of magnitude compared to nonrelativistic $LS$-coupling calculations, for the selected heavy ions.

A novel metalloprotein containing a unique [S2MoS2CuS2MoS2](3-) cluster, designated as Orange Protein (ORP), was isolated for the first time from Desulfovibrio gigas, a sulphate reducer. The orp operon is conserved in almost all sequenced Desulfovibrio genomes and in other anaerobic bacteria, however, so far D. gigas ORP had been the only ORP characterized in the literature. In this work, the purification of another ORP isolated form Desulfovibrio alaskensis G20 is reported. The native protein is monomeric (12443.8 +/- 0.1 Da by ESI-MS) and contains also a MoCu cluster with characteristic absorption bands at 337 and 480 nm, assigned to S-Mo charge transfer bands. Desulfovibrio alaskensis G20 recombinant protein was obtained in the apo-form from E. coli. Cluster reconstitution studies and UV-visible titrations with tetrathiomolybdate of the apo-ORP incubated with Cu ions indicate that the cluster is incorporated in a protein metal-assisted synthetic mode and the protein favors the 2Mo:1Cu stoichiometry. In Desulfovibrio alaskensis G20, the orp genes are encoded by a polycistronic unit composed of six genes whereas in Desulfovibrio vulgaris Hildenborough the same genes are organized into two divergent operons, although the composition in genes is similar. The gene expression of ORP (Dde_3198) increased 6.6 +/- 0.5 times when molybdate was added to the growth medium but was not affected by Cu(II) addition, suggesting an involvement in molybdenum metabolism directly or indirectly in these anaerobic bacteria.

Atomic Data and Nuclear Data Tables, 111-112 (2016) 67-86. doi:10.1016/j.adt.2016.02.001

Spectrochimica Acta Part B: Atomic Spectroscopy, 120 (2016) 30-36. doi:10.1016/j.sab.2016.03.014

Visible-light-driven Ca1-xLnxMnO3 (Ln=Sm, Ho; 0.1≤x≤0.4) films were grown by RF- magnetron sputtering onto fused silica substrates. The effects of Ca2+ substitution for Ho3+ or Sm3+ in Ca1-xLnxMnO3 on the structural, morphological and photocatalytic properties for Rhodamine 6G dye degradation under visible light irradiation were investigated. XRD showed a pure typical perovskite phase for all the prepared films, except for Ca0.9Ho0.1MnO3 and a decrease of the crystallite size with the increase of the amount of ion substituted. SEM and AFM revealed that the films surface is dense, with low roughness. UV-vis spectroscopy indicated for the two series band gaps in the range of 1.6 - 2.8eV, being lower for the films containing holmium. The results showed that some Ca1-xHoxMnO3 and Ca1-xSmxMnO3 films present higher photocatalytic activity for Rh6G degradation in comparison with TiO2 films and for the same x value the Ho-films exhibited higher photocatalytic activity. For both films series the maximal degradation rate was obtained for x=0.2; above this content the degradation percentage exhibits a decreasing trend with the increase of Ho or Sm substitution, except for x=0.4 in the case of Ho system, which is observed again an increase in the degradation rate. The Rh6G photocatalytic degradation followed a pseudo first-order reaction kinetics. XRD and SEM of the used photocatalysts evidenced high photochemical stability.

Reinforced concrete (RC) columns with various strengthening systems and different conditions were tested to cyclic lateral and axial loading for the purpose of performance assessment. Tests included confinement strengthening with carbon-fiber-reinforced polymer (CFRP) sheets, longitudinal strengthening with CFRP laminates and confining CFRP jacket, longitudinal strengthening with stainless steel bars and confining CFRP jacket, tested column until reinforcing steel failure, repair and CFRP confining jacket, and longitudinal strengthening with stainless steel bars. The analysis of the tests results as to load-displacement relationship and energy dissipation led to the conclusion that the use of external longitudinal strengthening with CFRP confinement is effective for performance retrofitting and upgrading, and viable in terms of execution. The load capacity increase due to strengthening reached 36–46% with good ductile behaviour. Nonlinear numerical modelling was carried out using two approaches which represent reasonably well the global performance of the studied columns for the prediction of the ascending load-displacement relationship and the peak load values in each cycle.

Neisseria gonorrhoeae colonizes the genitourinary track, and in these environments, especially in the female host, the bacteria are subjected to low levels of oxygen, and reactive oxygen and nitrosyl species. Here, the biochemical characterization of N. gonorrhoeae Laz is presented, as well as, the solution structure of its soluble domain determined by NMR. N. gonorrhoeae Laz is a type 1 copper protein of the azurin-family based on its spectroscopic properties and structure, with a redox potential of 277+/-5 mV, at pH7.0, that behaves as a monomer in solution. The globular Laz soluble domain adopts the Greek-key motif, with the copper center located at one end of the beta-barrel coordinated by Gly48, His49, Cys113, His118 and Met122, in a distorted trigonal geometry. The edge of the His118 imidazole ring is water exposed, in a surface that is proposed to be involved in the interaction with its redox partners. The heterologously expressed Laz was shown to be a competent electron donor to N. gonorrhoeae cytochrome c peroxidase. This is an evidence for its involvement in the mechanism of protection against hydrogen peroxide generated by neighboring lactobacilli in the host environment.

During the course of evolution, the cellulosome, one of Nature's most intricate multi-enzyme complexes, has been continuously fine-tuned to efficiently deconstruct recalcitrant carbohydrates. To facilitate the uptake of released sugars, anaerobic bacteria use highly ordered protein-protein interactions to recruit these nanomachines to the cell surface. Dockerin modules located within a non-catalytic macromolecular scaffold, whose primary role is to assemble cellulosomal enzymatic subunits, bind cohesin modules of cell envelope proteins, thereby anchoring the cellulosome onto the bacterial cell. Here we have elucidated the unique molecular mechanisms used by anaerobic bacteria for cellulosome cellular attachment. The structure and biochemical analysis of five cohesin-dockerin complexes revealed that cell surface dockerins contain two cohesin-binding interfaces, which can present different or identical specificities. In contrast to the current static model, we propose that dockerins utilize multivalent modes of cohesin recognition to recruit cellulosomes to the cell surface, a mechanism that maximises substrate access while facilitating complex assembly.

The importance of understanding interactomes makes preeminent the study of protein interactions and protein complexes. Traditionally, protein interactions have been elucidated by experimental methods or, with lower impact, by simulation with protein docking algorithms. This article describes features and applications of the BiGGER docking algorithm, which stands at the interface of these two approaches. BiGGER is a user-friendly docking algorithm that was specifically designed to incorporate experimental data at different stages of the simulation, to either guide the search for correct structures or help evaluate the results, in order to combine the reliability of hard data with the convenience of simulations. Herein, the applications of BiGGER are described by illustrative applications divided in three Case Studies: (Case Study A) in which no specific contact data is available; (Case Study B) when different experimental data (e.g., site-directed mutagenesis, properties of the complex, NMR chemical shift perturbation mapping, electron tunneling) on one of the partners is available; and (Case Study C) when experimental data are available for both interacting surfaces, which are used during the search and/or evaluation stage of the docking. This algorithm has been extensively used, evidencing its usefulness in a wide range of different biological research fields.

Spectrochimica Acta Part B: Atomic Spectroscopy, 122 (2016) 114-117. doi:10.1016/j.sab.2016.06.006

Talanta, 155 + (2016) 107-115. doi:10.1016/j.talanta.2016.04.028