Search results for "SETS"
showing 10 items of 592 documents
Cation Environment of BaCeO3−Based Protonic Conductors II: New Computational Models
2011
Quantum chemical calculations have been carried out to simulate Y-doped BaCeO(3) derivatives. Hartree-Fock energy functional was used to study octahedral site environments embedded in a Pmcn orthorhombic framework, showing local arrangement characterized by Ce-O-Ce, Ce-O-Y, and Y-O-Y (Z-O-Ξ) configurations and including or not hydrogen close to the moieties encompassing those configurations. The latter are, in fact, representative of - and, in our modeling approach, were treated as - local arrangements that could be found in Y:BaCeO(3)-doped materials. The geometrical optimizations performed on the structural models and a detailed orbital analysis of these systems allowed us to confirm and …
Photochemistry of 1,2,4-oxadiazoles. A DFT study on photoinduced competitive rearrangements of 3-amino- and 3-N-methylamino-5-perfluoroalkyl-1,2,4-ox…
2006
The photoinduced competitive rearrangements of 5-perfluoroalkyl-3-amino(N-alkylamino)-1,2,4-oxadia- zoles have been investigated by DFT calculations and UV-vis spectroscopy. The observed product selectivity depends on the number of hydrogen atoms present in the amino moiety and involves two or three possible routes: (i) ring contraction-ring expansion (RCRE), (ii) internal-cyclization isomerization (ICI), or (iii) C(3)-N(2) migration-nucleophilic attack-cyclization (MNAC). UV absorption and fluorescence spectra of the reactants, and vertical excitation energy values, calculated by time dependent DFT, support the involvement of a neutral singlet excited state in the photoexcitation process. …
Comparison of cartesian and lobe function Gaussian basis sets
1970
The lobe function and cartesian (spherical harmonic) gaussian are compared with reference to calculations for second-row atoms. Single and grouped gaussian basis sets which have been reported for cartesian functions are taken over directly to construct corresponding lobe function bases with identical sets of exponents and with lobe separations chosen by a scaling procedure. Total and orbital energies and SCF coefficients resulting from calculations on the second-row atoms using the two types of functions for both primitive and grouped gaussian basis sets are seen to be in excellent agreement, thereby emphasizing the essential equivalence of lobe functions and cartesian gaussians, at the ver…
On a differential system arising in the network control theory
2016
We investigate the three-dimensional dynamical system occurring in the network regulatory systems theory for specific choices of regulatory matrix { { 0, 1, 1 } { 1, 0, 1 } { 1, 1, 0 } } and sigmoidal regulatory function f(z) = 1 / (1 + e-μz), where z = ∑ Wij xj - θ. The description of attracting sets is provided. The attracting sets consist of respectively one, two or three critical points. This depends on whether the parameters (μ,θ) belong to a set Ω or to the complement of Ω or to the boundary of Ω, where Ω is fully defined set.
Measurements of charm mixing and CP violation using D0→K±π∓ decays
2017
Measurements of charm mixing and CP violation parameters from the decay-time-dependent ratio of D0→K+π− to D0→K−π+ decay rates and the charge-conjugate ratio are reported. The analysis uses B¯¯¯¯→D∗+μ−X, and charge-conjugate decays, where D∗+→D0π+, and D0→K∓π±. The pp collision data are recorded by the LHCb experiment at center-of-mass energies s√ = 7 and 8 TeV, corresponding to an integrated luminosity of 3 fb−1. The data are analyzed under three hypotheses: (i) mixing assuming CP symmetry, (ii) mixing assuming no direct CP violation in the Cabibbo-favored or doubly Cabibbo-suppressed decay amplitudes, and (iii) mixing allowing either direct CP violation and/or CP violation in the superpos…
Asymptotic Safety in Quantum Einstein Gravity: Nonperturbative Renormalizability and Fractal Spacetime Structure
2007
The asymptotic safety scenario of Quantum Einstein Gravity, the quantum field theory of the spacetime metric, is reviewed and it is argued that the theory is likely to be nonperturbatively renormalizable. It is also shown that asymptotic safety implies that spacetime is a fractal in general, with a fractal dimension of 2 on sub-Planckian length scales.
High-precision ab initio calculations of the spectrum of Lr$^+$
2019
The planned measurement of optical resonances in singly-ionised lawrencium (Z = 103) requires accurate theoretical predictions to narrow the search window. We present high-precision, ab initio calculations of the electronic spectra of Lr$^+$ and its lighter homologue lutetium (Z = 71). We have employed the state-of-the-art relativistic Fock space coupled cluster approach and the AMBiT CI+MBPT code to calculate atomic energy levels, g-factors, and transition amplitudes and branching-ratios. Our calculations are in close agreement with experimentally measured energy levels and transition strengths for the homologue Lu$^+$ , and are well-converged for Lr$^+$ , where we expect a similar level o…
Paratransgenic manipulation of a tsetse microRNA alters the physiological homeostasis of the fly’s midgut environment
2021
Tsetse flies are vectors of parasitic African trypanosomes, the etiological agents of human and animal African trypanosomoses. Current disease control methods include fly-repelling pesticides, fly trapping, and chemotherapeutic treatment of infected people and animals. Inhibiting tsetse’s ability to transmit trypanosomes by strengthening the fly’s natural barriers can serve as an alternative approach to reduce disease. The peritrophic matrix (PM) is a chitinous and proteinaceous barrier that lines the insect midgut and serves as a protective barrier that inhibits infection with pathogens. African trypanosomes must cross tsetse’s PM in order to establish an infection in the fly, and PM struc…
Leach-Proof Sol–Gel Microcapsules as Curing Agents for One-Pot Thermosetting Resins
2013
The sol-gel microencapsulation of free-radical initiator benzoyl peroxide in sol-gel methyl-modified silica microcapsules of core/shell geometry allows curing of acrylate-based polyurethane and polyester resin formulations sprayed from a pressurized can without the need to compartmentalize reactants from the initiator to cross-link. These results open the route to widespread application of sol-gel microcapsules to efficiently cure polymer and composite mixtures that are widely used as functional coatings, molding compounds, adhesives, and sealants.
CD8+CD45RA+CD27-CD28-T-cell subset in PBL of cervical cancer patients representing CD8+T-cells being able to recognize cervical cancer associated ant…
2003
Objective In response to antigenic stimulation, naive MHC-class I restricted and antigen-specific CD8+CD45RA+CD28+T-cells undergo clonal expansion and differentiate into CD8+CD45RO+ memory T-cells. Upon re- encounter with the nominal antigen, CD45RO+ T-cells are able to convert to CD8+CD45RA+CD28-T-cells displaying potent immune effector functions, including TNF-alpha production. This T-cell subpopulation constitutes a minor population in healthy individuals. In the present study we are currently evaluating whether this particular T-cell subset in PBL represents CD8+T-cells which may be able to recognize cervical cancer associated antigens provided by HPV 16 E7. Material and methods Flow-cy…