Search results for " Functional"

Correlating Schiff Moments in the Light Actinides with Octupole Moments

2018

Formulative and stability studies of a Citrus extract to produce novel “healthy food"

2015

Copper Induces a Core Plasmon in Intermetallic Au(144,145)–xCux(SR)60 Nanoclusters

2015

The electronic structure and optical absorption spectra of intermetallic thiol-stabilized gold-copper clusters, having 144-145 metal atoms and 60 thiols, were studied by ab initio computations. The widely known icosahedral-based cluster model from the work of Lopez-Acevedo et al. (2009) was used, and clusters doped with one to 30 copper atoms were considered. When doped inside the metal core, copper induces dramatic changes in the optical spectrum as compared to the previously studied all-gold Au144(SR)60. An intense broad absorption peak develops in the range 535-587 nm depending on the amount of doping and doping sites. This result agrees very well with recent experiments by the Dass grou…

Single Crystal Sub‐Nanometer Sized Cu6(SR)6 Clusters: Structure, Photophysical Properties, and Electrochemical Sensing

2016

Organic ligand-protected metal nanoclusters have attracted extensively attention owing to their atomically precise composition, determined atom-packing structure and the fascinating properties and promising applications. To date, most research has been focused on thiol-stabilized gold and silver nanoclusters and their single crystal structures. Here the single crystal copper nanocluster species (Cu6(SC7H4NO)6) determined by X-ray crystallography and mass spectrometry is presented. The hexanuclear copper core is a distorted octahedron surrounded by six mercaptobenzoxazole ligands as protecting units through a simple bridging bonding motif. Density functional theory (DFT) calculations provide…

Stability, electronic structure, and optical properties of protected gold-doped silver Ag29−xAux (x = 0–5) nanoclusters

2017

In this work, we used density functional theory (DFT) and linear response time-dependent DFT (LR-TDDFT) to investigate the stability, electronic structure, and optical properties of Au-doped [Ag29-xAux(BDT)12(TPP)4]3- nanoclusters (BDT: 1,3-benzenedithiol; TPP triphenylphosphine) with x = 0-5. The aim of this work is to shed light on the most favorable doped structures by comparing our results with previously published experimental data. The calculated relative energies, ranging between 0.8 and 10 meV per atom, indicate that several doped Ag29-xAux nanoclusters are likely to co-exist at room temperature. However, only the Au-doped [Ag29-xAux(BDT)12(TPP)4]3- nanoclusters that have direct bon…

Direct P-functionalization of azobenzene by a cationic phosphidozirconocene complex.

2016

International audience; We report that the cationic phosphidozirconocene complex [(eta(5)-C5H5)(2)Zr(PCy2)][CH3B(C6F5)(3)] (II) reacts with azobenzene, resulting in the expedient formation of Zr complex (2) bound to a tridentate PNN ligand. This reaction proceeds by a mechanism of cooperative nucleophilic substitution of hydrogen. The intermediate sigma(H) adduct (1) has been characterized by NMR spectroscopy.

Spectral multipliers and wave equation for sub-Laplacians: lower regularity bounds of Euclidean type

2018

Let $\mathscr{L}$ be a smooth second-order real differential operator in divergence form on a manifold of dimension $n$. Under a bracket-generating condition, we show that the ranges of validity of spectral multiplier estimates of Mihlin--H\"ormander type and wave propagator estimates of Miyachi--Peral type for $\mathscr{L}$ cannot be wider than the corresponding ranges for the Laplace operator on $\mathbb{R}^n$. The result applies to all sub-Laplacians on Carnot groups and more general sub-Riemannian manifolds, without restrictions on the step. The proof hinges on a Fourier integral representation for the wave propagator associated with $\mathscr{L}$ and nondegeneracy properties of the sub…

Merging Features from Green's Functions and Time Dependent Density Functional Theory: A Route to the Description of Correlated Materials out of Equil…

2016

We propose a description of nonequilibrium systems via a simple protocol that combines exchange-correlation potentials from density functional theory with self-energies of many-body perturbation theory. The approach, aimed to avoid double counting of interactions, is tested against exact results in Hubbard-type systems, with respect to interaction strength, perturbation speed and inhomogeneity, and system dimensionality and size. In many regimes, we find significant improvement over adiabatic time dependent density functional theory or second Born nonequilibrium Green's function approximations. We briefly discuss the reasons for the residual discrepancies, and directions for future work.

The Effect of Smartphone-Based Cognitive Training on the Functional/Cognitive Markers of Schizophrenia: A One-Year Randomized Study

2020

Background: Cognitive impairment is associated with long-term disability that results in the deterioration of both the social and professional status of individuals with schizophrenia. The impact of antipsychotic therapy on cognitive function is insufficient. Cognitive training is therefore proposed as a tool for cognitive rehabilitation in schizophrenia. In this study we investigated the effect of self-administered cognitive training using a smartphone-based application on the cognitive function of paranoid schizophrenia patients focusing on response time, correct answer rate, incorrect answer rate, and fatigability to check, if these functions can be functional markers of successful cogni…

Kohn-Sham Decomposition in Real-Time Time-Dependent Density-Functional Theory An Efficient Tool for Analyzing Plasmonic Excitations

2017

The real-time-propagation formulation of time-dependent density-functional theory (RT-TDDFT) is an efficient method for modeling the optical response of molecules and nanoparticles. Compared to the widely adopted linear-response TDDFT approaches based on, e.g., the Casida equations, RT-TDDFT appears, however, lacking efficient analysis methods. This applies in particular to a decomposition of the response in the basis of the underlying single-electron states. In this work, we overcome this limitation by developing an analysis method for obtaining the Kohn-Sham electron-hole decomposition in RT-TDDFT. We demonstrate the equivalence between the developed method and the Casida approach by a be…