Search results for " Combination"
showing 10 items of 923 documents
Atomic and electronic structure of both perfect and nanostructured Ni(111) surfaces: First-principles calculations
2011
article i nfo In this study, we perform first principles simulations on both atomically smooth and nanostructured Ni(111) slabs. The latter contains periodically distributed nickel nanoclusters atop a thin metal film gradually growing from adatoms and serving as a promising catalyst. Applying the generalized gradient approximation within the formalism of the density functional theory we compare the atomic and electronic structures of Ni bulk, as well as both perfect and nanostructured (111) surfaces obtained using two different ab initio approaches: (i) the linear combination of atomic orbitals and (ii) the projector augmented plane waves. The most essential inter-atomic forces between the …
Localized molecular orbitals for excited states of polyenals, polyendials, and polyenones
2003
The work is focused on the generation of localized molecular orbitals for excited states. A recently developed a priori method based in a CAS-SCF–type algorithm is applied. The method generates directly localized orbitals and can be applied to multireference wavefunctions. A detailed description of the performance of the method as well as the locality of the MOs for the example of the singlet nπ* (CO) excited state is given. It is in general possible to obtain local orbitals for the doubly occupied and virtual valence orbitals. The partial delocalization of the π* (CO) orbital is discussed, as is the effect of the use of different CAS spaces. The systems under study are polyenals, polyendia…
Calculations of the atomic structure of the KNbO3 (110) surface
2000
Abstract The O-terminated KNbO 3 (110) surface is modeled using a semi-empirical shell model and two different short-range interatomic potentials. We find this surface to be unstable with respect to a strong reconstruction and K-termination. This conclusion is confirmed by preliminary calculations using the ab initio linear combination of atomic orbitals (LCAO) formalism.
Electromechanical Properties of Ba(1–x)SrxTiO3 Perovskite Solid Solutions from First-Principles Calculations
2017
Many thanks to M. Maček-Kržmanc, R. A. Evarestov, D. Gryaznov and D. Fuks for fruitful discussions. This study was supported by the ERA-NET HarvEnPiez project.
Peak deconvolution in one-dimensional chromatography using a two-way data approach.
2002
A deconvolution methodology for overlapped chromatographic signals is proposed. Several single-wavelength chromatograms of binary mixtures, obtained in different runs at diverse concentration ratios of the individual components, were simultaneously processed (multi-batch approach), after being arranged as two-way data. The chromatograms were modelled as linear combinations of forced peak profiles according to a polynomially modified Gaussian equation. The fitting was performed with a previously reported hybrid genetic algorithm with local search, leaving all model parameters free. The approach yielded more accurate solutions than those found when each experimental chromatogram was fitted in…
Influence of impregnation solution viscosity and osmolarity on solute uptake during vacuum impregnation of apple cubes (var. Granny Smith)
2008
Vacuum-assisted impregnation of pectinmethylesterase (PME) solution has been recognized as an efficient pretreatment to improve the firmness of heat-treated fruit. In order to improve the control of solute infusion into fruit pieces, the effect of the osmolarity and viscosity of vacuum impregnation solution on solute penetration and distribution was studied in 1.5 cm apple cubes, using model PME-based solutions containing sodium chloride and/or sodium alginate. While vacuum impregnation of either a viscous hypotonic or a non-viscous hypertonic solution infused solutes homogeneously into fruit pieces, the penetration of viscous hypertonic solutions was much lower, and PME or chloride infusio…
Dynamical Models of Interrelation in a Class of Artificial Networks
2020
The system of ordinary differential equations that models a type of artificial networks is considered. The system consists of a sigmoidal function that depends on linear combinations of the arguments minus the linear part. The linear combinations of the arguments are described by the regulatory matrix W. For the three-dimensional cases, several types of matrices W are considered and the behavior of solutions of the system is analyzed. The attractive sets are constructed for most cases. The illustrative examples are provided. The list of references consists of 12 items.
Synergistic effect of recombinant CD4-immunoglobulin in combination with azidothymidine, dideoxyinosine and 0.5 beta-monoclonal antibody on human imm…
1994
Data are presented which indicate that combinations of rCD4 immunoglobulin with azidothymidine, dideoxyinosine or 0.5 beta mouse monoclonal antibodies directed against the V3 region of HIV-1, were more effective in treatment of acute HIV infection in vitro than each compound alone. It is suggested that combination therapy with these compounds is more beneficial in treatment of HIV-infected patients than monotherapy, especially with respect to a reduction of the known side effects and the formation of resistant HIV strains after treatment with nucleoside analogues.
On the spectrum of linear combinations of two projections inC*-algebras
2010
In this note, we study the spectrum and give estimations for the spectral radius of linear combinations of two projections in C*-algebras. We also study the commutator of two projections.
A revision of Helichrysum panormitanum s.l. (Asteraceae) in the Italian and Maltese floras
2016
As part of the ongoing researches on Asteraceae for the new edition of the Italian Flora, a revision of Helichrysum panormitanum s.l. is presented here. On the basis of previously published morphological and chemical data, as well as our morphological and chorological observations, we hereby propose to recognize six subspecies under H. panormitanum: subsp. panormitanum, subsp. stramineum, subsp. brulloi subsp. nov., subsp. messeriae, subsp. latifolium, and subsp. melitense comb. nov. All these taxa are endemic to Sicily and Egadi Islands (Italy), except H. panormitanum subsp. melitense which is endemic to Gozo island (Maltese archipelago). A diagnostic key for the six accepted subspecies is…