Search results for "FUNCTIONAL"

The Role of Covalent Functionalization in the Thermal Stability and Decomposition of Hybrid Layered Hydroxides

2020

The room temperature synthesis of two Co-based hybrid layered hydroxides containing the same organic ligand (suberate [Sub]), one connected through purely electrostatic interactions (CoAl layered double hydroxide [LDH]), and the other covalently functionalized (α-CoII simonkolleite phase) has been carried out. The magnetic properties exhibit an acute difference in the magnetization temperatures (from ≈10 K for the CoAl-LDH to ≈55 K for the α-CoII). Moreover, the role of the covalent functionalization in the thermal stability and the decomposition has been investigated by a forefront characterization tool consisting of thermogravimetric analysis coupled with gas chromatography and mass spect…

The generalizability of Older Adult Self-Report (OASR) syndromes of psychopathology across 20 societies

2020

Contains fulltext : 217516.pdf (Publisher’s version ) (Closed access) Objectives: As the world population ages, psychiatrists will increasingly need instruments for measuring constructs of psychopathology that are generalizable to diverse elders. The study tested whether syndromes of co-occurring problems derived from self-ratings of psychopathology by US elders would fit self-ratings by elders in 19 other societies. Methods/design: The Older Adult Self-Report (OASR) was completed by 12 826 adults who were 60 to 102 years old in 19 societies from North and South America, Asia, and Eastern, Northern, Southern, and Western Europe, plus the United States. Individual and multigroup confirmatory…

Psychometric properties of the French translation of the reduced KOOS and HOOS (KOOS-PS and HOOS-PS).

2009

Udgivelsesdato: 2009-Dec OBJECTIVE: To evaluate the psychometric properties of the French KOOS physical function (KOOS-PS) and HOOS physical function (HOOS-PS), specifically its feasibility, reliability, construct validity, and responsiveness. METHODS: Consecutive outpatients consulting for primary knee or hip osteoarthritis (OA) in a rheumatology department were included. During the initial assessment, patients were asked to complete the Knee injury and Osteoarthritis Outcome Score (KOOS) or Hip disability and Osteoarthritis Outcome Score (HOOS) questionnaire and the OsteoArthritis Knee and Hip Quality Of Life questionnaire (OAKHQOL). The patients were given a second KOOS or HOOS questionn…

LEVERAGING CROWDSOURCING COMMUNITY TO INCREASE THE CHANCES OF WINNING CONTESTS: A SIGNALLING THEORY APPROACH

First-principles and semiempirical calculations forFcenters inKNbO3

1997

The linear muffin-tin-orbital method combined with density functional theory (local approximation) and the semiempirical method of the intermediate neglect of the differential overlap (INDO) based on the Hartree-Fock formalism are used for the study of the $F$ centers (O vacancy with two electrons) in cubic and orthorhombic ferroelectric KNbO$_3$ crystals. Calculations for 39-atom supercells show that the two electrons are considerably delocalized even in the ground state of the defect. Their wave functions extend over the two Nb atoms closest to the O vacancy and over other nearby atoms. Thus, the $F$ center in KNbO$_3$ resembles electron defects in the partially-covalent SiO$_2$ crystal (…

The molecular glass state in KBr1-x (CN)x

1985

Structural and dynamic properties of the molecular glass KBr1-x (CN)X are reported. The low temperature state can be characterized as an averaged crystal, where clusters of correlated frozen-in CN- ions yield a distribution of frozen-in lattice strains which destroy the rigorous center-of-mass periodicty of the high temperature phase. The freezing process measured via cusps in the dipolar and quadrupolar susceptibilities is a relaxional phenomenon and depends sensitively on the timescale of the experiment.

<title>Quantum chemistry studies of the O K-edge x-ray absorption in WO<formula><inf><roman>3</roman></inf></f…

2008

In this work we present an interpretation of experimental O K-edge x-ray absorption near edge structure (XANES) in perovskite-type WO3 and AWO3 compounds (A = H and Na) using three different first principles approaches: (i) fullmultiple- scattering (FMS) formalism (the real-space FEFF code), (ii) hybrid density functional theory (DFT) method with partial incorporation of exact Hartree-Fock exchange using formalism of the linear combination of atomic orbitals (LCAO) as implemented in the CRYSTAL code; (iii) plane-wave DFT method using formalism of the projectoraugmented waves (PAW) as implemented in the VASP code.

Impurity levels and nonlinear optical properties of doped BaTiO3 from extended cluster LDA calculations

1997

The electronic structures of some transition-metal ions doping the ferroelectric oxide BaTiO3 are calculated through the density functional theory framework (LCAO-LSD ADF method) on extended clusters [XO6Ba8Ti6] embedded in a punctual charge set depicting the crystalline environment. The transition ions X are Fen+(n = 2, 3, 4, 5), Ti3+, Nb4+, and Nb5+. Some related defects like Fe(SINGLE BOND)Vo, where Vo stands for a lacunar oxygen site, are also investigated through a similar process. The positions of impurity levels insides the O2p(SINGLE BOND)Ti3d band gap are obtained from eigenvalues and related optical transition or ionization energies are calculated using excited states. This allows…

Symmetry and Stability of the Rutile-Based TiO2 Nanowires: Models and Comparative LCAO-Plane Wave DFT Calculations

2012

The rod symmetry groups for monoperiodic (1D) nanostructures have been applied for construction of models for bulk-like titania nanowires (NWs) cut from a rutile-based 3D crystal along the direction of a chosen crystallographic symmetry axis (in this study we consider only Ti atom-centered axes). The most stable [001]-oriented TiO2 NWs with rhombic cross sections are found to display the energetically preferable {110} facets only, while the nanowires with quasi-square sections across the [110] axis are formed by the alternating {110} and {001} facets. For simulations on rutile-based nanowires possessing four different diameters for each NW type, we have performed comparative large-scale ab …

Decoupling the artificial special pair to slow down the rate of singlet energy transfer

2012

Trimer 2, composed of a cofacial heterobismacrocycle, octamethyl-porphyrin zinc(II) and bisarylporphyrin zinc(II) held by an anthracenyl spacer, and a flanking acceptor, bisarylporphyrin free-base ( Ar = -3,5-(t Bu )2 C 6 H 3), has been studied by means of absorption spectroscopy, "steady state and time-resolved fluorescence" and fs transient absorption spectroscopy, and density functional theory (DFT) in order to assess the effect of decoupling the chromophores' low energy MOs on the rate of the singlet, S1, energy transfer, k ET , compared to a recently reported work on a heavily coupled trimeric system, Trimer 1, [biphenylenebis(n-nonyl)porphyrin zinc(II)]-bisarylporphyrin free-base ( A…