Search results for "combination"
showing 10 items of 1379 documents
Comparative Theoretical Analysis of BN Nanotubes Doped with Al, P, Ga, As, In, and Sb
2013
SUMMARY AND CONCLUDING REMARKS We have performed large-scale first-principles calculations ofthe electronic structure of (5,5) boron nitride nanotubescontaining the following substitutional impurity atoms: Al, P,Ga, As, In, and Sb. Calculations have been performed using thetwo methods: (i) linear combination of atomic orbitals(LCAO) with the atomic-centered Gaussian-type functions asa basis set and (ii) linearized augmented cylindrical wave(LACW) accompanied with the local density functional andmuffin-tin approximations for the electronic potential. In arelatively good qualitative agreement, both methods predict lowformation energies and, thus, relative stability of point defectsthat are assoc…
How Gettering Affects the Temperature Sensitivity of the Implied Open Circuit Voltage of Multicrystalline Silicon Wafers
2019
The temperature sensitivity of the open circuit voltage of a solar cell is mainly driven by changes in the intrinsic carrier concentration, but also by the temperature dependence of the limiting recombination mechanisms in the cell. This paper investigates the influence of recombination through metallic impurities on the temperature sensitivity of multicrystalline silicon wafers. Spatially resolved temperature dependent analysis is performed to evaluate the temperature sensitivity of wafers from different brick positions before and after being subjected to phosphorus diffusion gettering. Local spatial analysis is performed on intra-grain areas, dislocation clusters and grain boundaries. Lar…
Ab initio calculations of structural, electronic and vibrational properties of BaTiO3 and SrTiO3 perovskite crystals with oxygen vacancies
2020
The first-principles (ab initio) computations of the structural, electronic, and phonon properties have been performed for cubic and low-temperature tetragonal phases of BaTiO3 and SrTiO3 perovskite crystals, both stoichiometric and non-stoichiometric (with neutral oxygen vacancies). Calculations were performed with the CRYSTAL17 computer code within the linear combination of atomic orbitals approximation, using the B1WC advanced hybrid exchange-correlation functional of the density-functional-theory (DFT) and the periodic supercell approach. Various possible spin states of the defective systems were considered by means of unrestricted (open shell) DFT calculations. It was demonstrated that…
Multi-scale multireference configuration interaction calculations for large systems using localized orbitals: Partition in zones
2012
A new multireference configuration interaction method using localised orbitals is proposed, in which a molecular system is divided into regions of unequal importance. The advantage of dealing with local orbitals, i.e., the possibility to neglect long range interaction is enhanced. Indeed, while in the zone of the molecule where the important phenomena occur, the interaction cut off may be as small as necessary to get relevant results, in the most part of the system it can be taken rather large, so that results of good quality may be obtained at a lower cost. The method is tested on several systems. In one of them, the definition of the various regions is not based on topological considerati…
High-resolution stimulated Raman spectroscopy and analysis of the nu2, nu5 and 2 nu6 bands of 34SF6
2006
9 p.Special Issue: Nineteenth Colloquium on High Resolution Molecular Spectroscopy, Salamanca 11–16 September 2005
Systematic Position of Gastropini (Diptera: Ephydridae), and a Review of Two Included Genera:GastropsWilliston andNotacanthinaMacquart
2017
The placement of the tribe Gastropini within the subfamily Gymnomyzinae, with the tribe Gymnomyzini as a sister-group, is supported. Validity for two genera Gastrops Williston and Notacanthina Macquart (senior synonym of Beckeriella Williston) is maintained. Particular characters of their proboscis, ventral receptacle and the male terminalia are presented. A key to species and habitus photographs of selected species of Gastrops and Notacanthina are provided. The following new combinations are proposed: Notacanthina clypeata (Lizarralde de Grosso, 1986), comb. nov., N. fasciata (Mathis & Grimaldi, 2000), comb. nov., N. filipina (Lizarralde de Grosso, 1994), comb. nov., N. gigas (Lizarralde d…
Recombinant laccase from Pediococcus acidilactici CECT 5930 with ability to degrade tyramine
2017
Biogenic amines degradation by bacterial laccases is little known, so we have cloned and heterologously expressed, in E. coli, a new laccase from Pediococcus acidilactici CECT 5930 (Lpa5930), a lactic acid bacterium commonly found in foods able to degrade tyramine. The recombinant enzyme has been characterized by physical and biochemical assays. Here we report the optimization of expression and purification procedures of this laccase. DNA encoding sequence of laccase from P. acidilactici was amplified by PCR and cloned into the expression plasmid pET28a for induction by isopropyl-β-D-thiogalactoipyranoside. Protein expression was performed in E. coli BL21(DE3) harboring pGro7 plasmid expres…
The nucleotide sequence of a recombinant tomato yellow leaf curl virus strain frequently detected in Sicily isolated from tomato plants carrying the …
2017
In July 2016, an aggressive syndrome of tomato yellow leaf curl disease was reported in Sicily in tomato plants carrying the Ty-1 resistance gene. A total of 34 samples were collected and analyzed. Twenty-seven out of the 34 samples analyzed appeared to contain only recombinant molecules. One full sequence was obtained after cloning. Alignments and plot similarity analysis showed that the genome of the recombinant, named TYLCV-IL[IT:Sic23:16], was mostly derived from tomato yellow leaf curl virus (TYLCV), with a small region of 132 nucleotides in the non-coding region between the stem-loop and the start of the V2 ORF replaced by 124 nucleotides derived from a virus of a different species, t…
Evolving by deleting: patterns of molecular evolution of Apple stem pitting virus isolates from Poland
2019
In this study, 267 coat protein gene (CP) sequences from 48 Polish isolates of Apple stem pitting virus (ASPV) were determined. The genetic structure of the virus population was analysed and possible mechanisms of molecular evolution explored. We found evidence of recombination within the ASPV population and the presence of 17 ASPV molecular variants that differ in the length, number and arrangement of deletions in the CP. Population genetic analyses showed significant variation among isolates from pear and apple trees, between isolates from the same host species and, more interestingly, within isolates, supporting the existence of significant levels of variability within individual hosts, …
Taxonomic review of the plant bug genera Amapacylapus and Cylapus with descriptions of two new species and a key to the genera of Cylapini (Hemiptera…
2017
The plant bug tribe Cylapini (Hemiptera: Heteroptera: Miridae: Cylapinae) is diagnosed and a worldwide key to the genera of the tribe is provided. The taxonomic review of the New World Cylapini genera Amapacylapus Carvalho & Fontes,1968 and Cylapus Say, 1832 is provided, including a key to species, diagnoses and redescriptions of genera and most included species, and descriptions of two new species, Amapacylapus unicolor sp. nov. (Ecuador) and Cylapus luridus sp. nov. (Brazil). Illustrations of the male genitalia, color photographs of the adult and scanning electron micrographs of the selected species are provided. The genus Cylapocerus Carvalho & Fontes, 1968 syn. nov. is proposed …