Search results for "functional"
showing 10 items of 4822 documents
Invasive and native populations of common ragweed exhibit strong tolerance to foliar damage.
2013
8 pages; International audience; Tolerance and resistance are defence strategies evolved by plants to cope with damage due to herbivores. The introduction of exotic species to a new biogeographical range may alter the plant herbivore interactions and induce selection pressures for new plant defence strategies with a modified resource allocation. To detect evolution in tolerance to herbivory in common ragweed, we compared 3 native (North America) and 3 introduced (France) populations, grown in a common garden environment. We explored the effect of leaf herbivory on plant vegetative and reproductive traits. Plants were defoliated by hand, simulating different degrees of insect grazing by remo…
Evolutionary Spectrum for Random Field and Missing Observations
2012
There are innumerable situations where the data observed from a non-stationary random field are collected with missing values. In this work a consistent estimate of the evolutionary spectral density is given where some observations are randomly missing.
Resolvent Estimates Near the Boundary of the Range of the Symbol
2019
The purpose of this chapter is to give quite explicit bounds on the resolvent near the boundary of Σ(p) (or more generally, near certain “generic boundary-like” points.) The result is due (up to a small generalization) to Montrieux (Estimation de resolvante et construction de quasimode pres du bord du pseudospectre, 2013) and improves earlier results by Martinet (Sur les proprietes spectrales d’operateurs nonautoadjoints provenant de la mecanique des fluides, 2009) about upper and lower bounds for the norm of the resolvent of the complex Airy operator, which has empty spectrum (Almog, SIAM J Math Anal 40:824–850, 2008). There are more results about upper bounds, and some of them will be rec…
Electronic spectra of tetrathiafulvalene and its radical cation: analysis of the performance of the time-dependent DFT approach
2002
Abstract The electronic spectra of tetrathiafulvalene and its radical cation have been studied within the framework of the time-dependent density functional theory by using a conventional hybrid functional. The behaviour of the method has been analyzed through the computed vertical excitation energies for the low-lying electronic excited states. Although the procedure provides a correct description of many of the features of the spectra, deviations in the range 0.4–0.7 eV have been obtained for several transitions, from which one can conclude misleading assignments.
Magnetic order in UCu4+xAl8−x
1992
Abstract A neutron diffraction study has been performed on UCu4+xAl8−x. The compound was chosen as an example of a uranium-based system, which goes from a magnetically ordered state to a pure heavy-fermion state. In the range x = 0.25–1, UCu4+xAl8−x orders in a simple collinear antiferromagnetic structure. With increasing concentration of Cu, the ordering temperature decreases and moment compensation develops due to the increasing hybridization of the 5f electrons.
Adsorption of atomic and molecular oxygen on the SrTiO3(001) surfaces: Computer simulations by means of hybrid density functional calculations and ab…
2005
AbstractAb initio calculations based on density functional theory (DFT) have been used to study the energetics, fully relaxed structure, charge redistribution, and electronic density of states of adsorbed atomic and molecular oxygen on defectless unreconstructed SrO- and TiO2-terminated SrTiO3(001) surfaces. Exchange-correlation functional applied within DFT contains a “hybrid” of the non-local Hartree–Fock exchange, DFT exchange, and generalized gradient approximation correlation functionals. The calculations are performed on periodically repeated systems (two-dimensional slabs) large enough for the adsorbed species to be treated as isolated. We find substantial binding energies of up to 1…
Chiral Inversion of Thiolate-Protected Gold Nanoclusters via Core Reconstruction without Breaking an Au-S Bond
2019
On the basis of density functional theory computations of the well-known chiral Au38(SR)24 nanocluster and its Pd- and Ag-doped derivatives, we propose here a mechanism for chiral inversion that does not require the breaking of a metal-sulfur bond at the metal-ligand interface but features a collective rotation of the gold core. The calculated energy barriers for this mechanism for Au38 and Pd-doped Au38 are in the range of 1-1.5 eV, significantly lower than barriers involving the breakage of Au-S bonds (2.5 eV). For Ag-doped Au38, barriers for both mechanisms are similar (1.3-1.5 eV). Inversion barriers for a larger chiral Au144(SR)60 are much higher (2.5-2.8 eV). Our computed barriers are…
Low-Rank Tucker-2 Model for Multi-Subject fMRI Data Decomposition with Spatial Sparsity Constraint
2022
Tucker decomposition can provide an intuitive summary to understand brain function by decomposing multi-subject fMRI data into a core tensor and multiple factor matrices, and was mostly used to extract functional connectivity patterns across time/subjects using orthogonality constraints. However, these algorithms are unsuitable for extracting common spatial and temporal patterns across subjects due to distinct characteristics such as high-level noise. Motivated by a successful application of Tucker decomposition to image denoising and the intrinsic sparsity of spatial activations in fMRI, we propose a low-rank Tucker-2 model with spatial sparsity constraint to analyze multi-subject fMRI dat…
Electronic Spectroscopy of C2 in Solid Rare Gas Matrixes
2006
Electronic spectroscopy of the C(2) molecule is investigated in Ar, Kr, and Xe matrixes in the 150-500 nm range. In the Ar matrix, the D ((1)Sigma(u)(+)) <-- ((1)Sigma(g)(+)) Mulliken band near 240 nm is the sole absorption in the UV range, whereas in the Kr matrix additional bands in the 188-209 nm range are assigned to the Kr(n)()(+)C(2)(-) <-- Kr(n)()C(2) charge-transfer absorptions. Because of the formation of a bound C(2)Xe species, the spectral observations in the Xe matrix differ dramatically from the lighter rare gases: the Mulliken band is absent and new bands appear near 300 and 423 nm. The latter is assigned to the forbidden B'((1)Sigma(g)(+)) <-- X ((1)Sigma(g)(+)) transition, b…
Equilibrium, Kinetic and Structural Properties of Gallium(III) and Some Divalent Metal Complexes Formed with the New DATAm and DATA5m Ligands
2017
The development of 68Ge/68Ga generators has made the positron-emitting 68Ga isotope widely accessible and raised interest in new chelate complexes of Ga3+. The hexadentate 1,4-di(acetate)-6-methyl[amino(methyl)acetate]perhydro-1,4-diazepane (DATAm) ligand and its bifunctional analogue, 1,4-di(acetate)-6-pentanoic acid[amino(methyl)acetate]perhydro-1,4-diazepane (DATA5m), rapidly form complexes with 68Ga in high radiochemical yield. The stability constants of DATAm and DATA5m complexes formed with Ga3+, Zn2+, Cu2+, Mn2+ and Ca2+ have been determined by using pH potentiometry, spectrophotometry (Cu2+) and 1H and 71Ga NMR spectroscopy (Ga3+). The stability constants of Ga(DATAm) and Ga(DATA5m)…