Study on the biological behaviors of CaP coatings with different morphology on carbon/carbon composites.

In this work, we designed and fabricated a CaP composite bio-coating with different surface morphologies on a carbon/carbon (C/C) matrix by means of hybrid supersonic atmospheric plasma spraying (SAPS) and microwave-hydrothermal (MH) technologies. We found that all studied coating materials can support mesenchymal stem cells (MSCs) proliferation with prolonged culture time (3 days and 7 days) in vitro. Furthermore, according to the (Confocal Laser Scanning Microscopy) CLSM results, the MSCs also showed good attachment and different spreading morphologies on SAPS/MH coatings.

A novel multinuclear solid-state NMR approach for the characterization of kidney stones.

The spectroscopic study of pathological calcifications (including kidney stones) is extremely rich and helps to improve the understanding of the physical and chemical processes associated with their formation. While Fourier transform infrared (FTIR) imaging and optical/electron microscopies are routine techniques in hospitals, there has been a dearth of solid-state NMR studies introduced into this area of medical research, probably due to the scarcity of this analytical technique in hospital facilities. This work introduces effective multinuclear and multidimensional solid-state NMR methodologies to study the complex chemical and structural properties characterizing kidney stone composition.

Effect of sprayed techniques on the surface microstructure and in vitro behavior of nano-HAp coatings.

Supersonic atmospheric plasma spray (SAPS) technique is a classical method which is employed to coat the carbon/carbon (C/C) composites by nano-hydroxyapatite (HAp) powders to decrease the biologically inert, hydrophobic drawbacks of substrate surfaces. In recent years, profiting from the promoting of energy conservation and environmental protection, more emphasis was placed on industrial manufacturing to simplify the experimental steps. This paper aims to study the preparation of nano-HAp coatings by suspension plasma spray (SPS) instead of the original SAPS technique.

Modeling of Complex Interfaces: From Surface Chemistry to Nano Chemistry.

For a few years now, quantum chemical modeling of materials has experienced a tremendousboost due to the increasing computational power [...

Understanding the Role of Rutile TiO Surface Orientation on Molecular Hydrogen Activation.

Titanium oxide (TiO) has been widely used in many fields, such as photocatalysis, photovoltaics, catalysis, and sensors, where its interaction with molecular H with TiO surface plays an important role. However, the activation of hydrogen over rutile TiO surfaces has not been systematically studied regarding the surface termination dependence. In this work, we use density functional theory (PBE+U) to identify the pathways for two processes: the heterolytic dissociation of H as a hydride-proton pair, and the subsequent H transfer from Ti to near O accompanied by reduction of the Ti sites.

Alchemical Normal Modes Unify Chemical Space.

In silico design of new molecules and materials with desirable quantum properties by high-throughput screening is a major challenge due to the high dimensionality of chemical space. To facilitate its navigation, we present a unification of coordinate and composition space in terms of alchemical normal modes (ANMs) which result from second order perturbation theory. ANMs assume a predominantly smooth nature of chemical space and form a basis in which new compounds can be expanded and identified.

The spin polarized linear response from density functional theory: theory and application to atoms.

Within the context of spin polarized conceptual density functional theory, the spin polarized linear response functions are introduced both in the [N, N(s)] and [N(α), N(β)] representations. The mathematical relations between the spin polarized linear response functions in both representations are examined and an analytical expression for the spin polarized linear response functions in the [N(α), N(β)] representation is derived. The spin polarized linear response functions were calculated for all atoms up to and including argon.

Evaluating and interpreting the chemical relevance of the linear response kernel for atoms II: open shell.

Most of the work done on the linear response kernel χ(r,r') has focussed on its atom-atom condensed form χAB. Our previous work [Boisdenghien et al., J.

Conceptual DFT: chemistry from the linear response function.

Within the context of reactivity descriptors known in conceptual DFT, the linear response function (χ(r,r')) remained nearly unexploited. Although well known, in its time dependent form, in the solid state physics and time-dependent DFT communities the study of the "chemistry" present in the kernel was, until recently, relatively unexplored. The evaluation of the linear response function as such and its study in the time independent form are highlighted in the present review.