Search results for "Density"

Silver Sulfide Nanoclusters and the Superatom Model

2015

The superatom model of electron-shell closings has been widely used to explain the stability of noble-metal nanoclusters of few nanometers, including thiolate-protected Au and Ag nanoclusters. The presence of core sulfur atoms in silver sulfide (Ag–S) nanoclusters renders them a class of clusters with distinctive properties as compared to typical noble-metal clusters. Here, it is natural to ask whether the superatom model is still applicable for the Ag–S nanoclusters with mixed metal and nonmetal core atoms. To address this question, we applied density functional simulations to analyze a series of Ag–S nanoclusters: Ag14S(SPh)12(PPh3)8, Ag14(SC6H3F2)12(PPh3)8, Ag70S16(SPh)34(PhCO2)4(triphos…

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…

Clinical characteristics of oral chronic graft-versus-host disease according to the 2014 National Institutes of Health (USA) consensus criteria.

2022

Chronic graft-versus-host disease (cGVHD) is a serious and common complication of allogeneic hematopoietic cell transplantation (alloHCT). The oral cavity is the second most common site affected by cGVHD. In 2014, the 2005 National Institutes of Health (NIH) consensus criteria were revised to address areas of controversy. The aim of this study was to evaluate the clinical characteristics of oral cGVHD using the 2014 NIH consensus criteria. The baseline data of oral manifestation of patients, who were diagnosed with oral cGVHD, in the first dental visit were analyzed (n=22). The oral mucosal disease was evaluated by NIH modified Oral Mucosa Rating Scale (OMRS) and Thongprasom sign score. The…

New charge transfer salts of two organic π-donors of the tetrathiafulvalene type with the paramagnetic [Cr(NCS)6]3- anion

2003

cited By 9; International audience; The electrochemical combination of the paramagnetic anion [Cr(NCS)6]3- with the organic π-donors bis(ethylenedithio)tetrathiafulvalene (ET) and 4,5-bis(2-hydroxyethylthio) -4′,5′-ethylenedithiotetrathiafulvalene (DHET-EDTTTF) leads to two new radical cation salts, namely (ET)4 [Cr(NCS 6]·PhCN 1 and (DHET-EDTTTF)2 (NEt4)[Cr(NCS)6] 2. Both have been characterized by X-ray crystallography, magnetic and resistivity measurements. The structure of 1 consists of alternating inorganic layers generated by the anions and organic layers in which the PhCN molecules are inserted; the organic sub-lattice is built up from four different ET units, three of them with a ch…

The Hajłasz Capacity Density Condition is Self-improving

2022

We prove a self-improvement property of a capacity density condition for a nonlocal Hajlasz gradient in complete geodesic spaces with a doubling measure. The proof relates the capacity density condition with boundary Poincare inequalities, adapts Keith-Zhong techniques for establishing local Hardy inequalities and applies Koskela-Zhong arguments for proving self-improvement properties of local Hardy inequalities. This leads to a characterization of the Hajlasz capacity density condition in terms of a strict upper bound on the upper Assouad codimension of the underlying set, which shows the self-improvement property of the Hajlasz capacity density condition. Open Access funding provided than…

Isolated lip dermatitis (atopic cheilitis), successfully treated with topical tacrolimus 0.03%

2020

Background Exfoliative and erosive cheilitis, may be a source of speech and chewing discomfort, but may also be an aesthetic issue for the patients affected. Such a clinical presentation may implicate a variety of inflammatory conditions, including atopic (eczematous) cheilitis. Topical and systemic agents, e.g. corticosteroids, have been used to treat inflammatory lip conditions. Topical tacrolimus has also been used in some inflammatory lip conditions. Material and Methods We performed a retrospective clinical analysis of atopic cheilitis patients. Results Between 2015 and 2020, we addressed 7 (seven) patients with atopic dermatitis affecting only lips and were diagnosed as atopic-eczemat…

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.

Should we measure routinely oxidized and small dense low-density lipoproteins in subjects with type 2 diabetes

2010

Impact of Genetic and Cultural Factors on Extra-Virgin Olive Oil Composition

Data for "Plasmon excitations in chemically heterogeneous nanoarrays"

2020

The data includes atomic structures, photoabsorption spectra, and noninteracting spectra of the systems modeled in the article "Plasmon excitations in chemically heterogeneous nanoarrays" by Kevin Conley et al. See README.md in the archive for a detailed description.