Search results for "ORBIT"
showing 10 items of 1104 documents
Prediction of Magnetic Properties in Oxovanadium(IV) Phosphates: The Role of the Bridging PO4 Anions
1998
Oxovanadium phosphates constitute a crystallochemically very rich family that, in turn, results in a seemingly intricate magnetochemistry including from isolated dimers to 3-D systems. This magnetic diversity is due, in part, to the possible participation of phosphate groups in the spin transfer between VIV centers. This way, 31P solid-state NMR becomes a key tool in determining the exchange paths involving phosphorus orbitals. The magnetic behavior of several layered oxovanadium phosphates M(VOPO4)2·4H2O (M = Na+, Ca2+, Ba2+, and Pb2+) has been investigated. Like it occurs in the case of other previously studied lamellar derivatives, the best fit of the temperature-dependent magnetic susce…
Carbazole-based green and blue-BODIPY dyads and triads as donors for bulk heterojunction organic solar cells.
2020
Two BODIPY derivatives with one (B2) and two (B3) carbazole moieties were synthesized and applied as electron-donor materials in organic photovoltaic cells (OPV). Their optical and electrochemical properties were systematically investigated. These BODIPY dyes exhibit excellent solubility in organic solvents and present high molar extinction coefficients (1.37–1.48 × 105 M−1 cm−1) in solutions with absorption maxima at 586 nm for mono-styryl groups and at 672 nm for di-styryl groups. The introduction of the styryl moieties results in a large bathochromic shift and a significant decrease in the HOMO–LUMO energy-gaps. The BODIPY dyes show relatively low HOMO energies ranging from −4.99 to −5.1…
Wannier90 as a community code: new features and applications
2019
Wannier90 is an open-source computer program for calculating maximally-localised Wannier functions (MLWFs) from a set of Bloch states. It is interfaced to many widely used electronic-structure codes thanks to its independence from the basis sets representing these Bloch states. In the past few years the development of Wannier90 has transitioned to a community-driven model; this has resulted in a number of new developments that have been recently released in Wannier90 v3.0. In this article we describe these new functionalities, that include the implementation of new features for wannierisation and disentanglement (symmetry-adapted Wannier functions, selectively-localised Wannier functions, s…
Tuning of the electronic and photophysical properties of ladder-type quaterphenyl by selective methylene-bridge fluorination
2016
The photophysics (spectral positions, band shapes, fluorescence quantum yields and lifetimes) of a series of fluorinated ladder type quaterphenyls L4P and L4P-Fn (n = 2, 4, 6) depend strongly on the degree and position of fluorine, despite the fact that substitution is not performed in the rings but only in methylene-bridges. This is driven by subtle differences in the molecular orbitals (MOs) participating in the electronic transitions, and in the vibronic pattern of the S0 and S1 electronic states as revealed by (TD)DFT calculations. Solid state spectra for n = 0, 2, 4 are similar to those of solution due to small intermolecular interactions as revealed by combined X-ray and (TD)DFT analy…
Theoretical rotational constants of MeCnN species
1990
Abstract By means of SCF HF “ab initio” calculations with STO-3G and 6-31G basis sets, the geometric parameters of methylcyanopolyynes (MeCnN n=3, 5, 7 and 9) have been obtained. B0=0.3748 GHz for MeC7N and B0=0.2708 GHz for MeC9N, with a STO-3G basis set, were obtained. Both species, unstable in the laboratory, are still undetected in the interstellar medium, although their existence is very probable.
The Low-Lying Excited States of 2,2′-Bithiophene: A Theoretical Analysis
2004
The low-energy region of the singlet →singlet, singlet →triplet, and triplet→triplet electronic spectra of 2,2'-bithiophene are studied using multiconfigurational second-order perturbation theory (CASPT2) and extended atomic natural orbitals (ANO) basis sets. The computed vertical, adiabatic, and emission transition energies are in agreement with the available experimental data. The two lowest singlet excited states, 1 1 B u and 2'B u , are computed to be degenerate, a novel feature of the system to be borne in mind during the rationalization of its photophysics. As regards the observed high triplet quantum yield of the molecule, it is concluded that the triplet states 2 3 A g and 2 3 B u ,…
Some topological invariants for three-dimensional flows
2001
We deal here with vector fields on three manifolds. For a system with a homoclinic orbit to a saddle-focus point, we show that the imaginary part of the complex eigenvalues is a conjugacy invariant. We show also that the ratio of the real part of the complex eigenvalue over the real one is invariant under topological equivalence. For a system with two saddle-focus points and an orbit connecting the one-dimensional invariant manifold of those points, we compute a conjugacy invariant related to the eigenvalues of the vector field at the singularities. (c) 2001 American Institute of Physics.
On the dynamics of the AB Doradus system
2006
We present an astrometric analysis of the binary systems ABDorA /ABDorC and ABDorBa / ABDorBb. These two systems of well-known late-type stars are gravitationally associated and they constitute the quadruple ABDoradus system. From the astrometric data available at different wavelengths, we report: (i) a determination of the orbit of ABDorC, the very low mass companion to ABDorA, which confirms the mass estimate of 0.090Msun reported in previous works; (ii) a measurement of the parallax of ABDorBa, which unambiguously confirms the long-suspected physical association between this star and ABDorA; and (iii) evidence of orbital motion of ABDorBa around ABDorA, which places an upper bound of 0.4…
Automated untargeted stable isotope assisted lipidomics of liver cells on high glucose shows alteration of sphingolipid kinetics
2020
Abstract Untargeted lipidomics is a powerful tool to discover new biomarkers and to understand the physiology and pathology of lipids. The use of stable isotopes as tracers to investigate the kinetics of lipids is another tool able to supply dynamic information on lipid synthesis and catabolism. Coupling the two methodology is then very appealing in the study of lipid metabolism. The main issue to face is to perform thousands of calculations in order to obtain kinetic parameters starting from the MS raw data. An automated computerized routine able to do accomplish such task is presented in this paper. We analyzed the lipid kinetics of palmitic acid (PA) in hepatoma liver cells cultured in v…
Responses of Prunus ferganensis, Prunus persica and two interspecific hybrids to moderate drought stress
2003
Prunus ferganensis (Kost. & Riab) Kov. & Kost, a close relative of the cultivated peach (Prunus persica (L.) Batsch.), is native to arid regions of central Asia and may possess traits valuable for improving drought tolerance of commercial peach varieties. One distinguishing feature of P. ferganensis is its prominent, elongated, unbranched leaf venation pattern, which behaves as a simple recessive trait in segregating populations of P. ferganensis x P. persica hybrids. To understand whether this trait could be used as a marker in breeding for drought tolerance, we investigated the association between leaf morphological and physiological parameters related to drought response in P. ferganensi…