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Metal-organic framework (MOF) derived materials formed through high temperature processes show great potential as catalysts. However, understanding of structure-property relationships between the initial MOF and the resulting MOF-derived…
We control the anisotropic molecular packing of vapor-deposited glasses of ABH113, a deuterated anthracene derivative with promise for future OLED materials, by changing the deposition rate and substrate temperature at which they are…
The thermal accommodation coefficient $\alpha$ has been assumed, although lacking any experimental proof, to be near unity for most gases so far, which denotes no influence. However, it plays a contributing role in the field of the…
Series of molecular dynamics simulations for 2-propanol-water mixtures, as a function of temperature (between freezing and room temperature) and composition (xip= 0, 0.5, 0.1 and 0.2) have been performed for temperatures reported in the…
45S5 Hench bio-glass (BG) has gained interest in research because of its potential clinical applications. Several studies in-vivo and in-vitro have been in progress to improve bio-integration efficiency of this glass. In present…
There is ample observational evidence that the star formation rate (SFR) surface density, Sigma_SFR, is closely correlated with the surface density of molecular hydrogen, Sigma_H2. This empirical relation holds both for galaxy-wide averages…
We study the electronic band-structure and transport properties of a CuO2-plane within the three-band Hubbard model. The Dynamical Mean-Field Theory (DMFT) is used to solve the many particle problem. The calculations show that the optical…
Traditionally, low-pT sector is used to infer the features of initial stages before QGP thermalization. On the other hand, recently acquired wealth of high-pT experimental data paves the way to utilize the high-pT particles energy loss in…
Additive manufacturing (AM) techniques have gained interest in the tissue engineering field thanks to their versatility and unique possibilities of producing constructs with complex macroscopic geometries and defined patterns. Recently,…
This paper presents a comprehensive study of cerium-doped hydroxyapatite (Ce-HAp), a material of interest for biomedical applications due to the good biocompatibility of hydroxyapatite and the antioxidant activity of cerium ions. We employ…
First principles based phase diagram calculations were performed for the hexagonal closest packed octahedral-interstitial solid solution system $\alpha HfO_{X} ($\alpha Hf[ ]_{1-X}O_{X}$; [ ]=Vacancy; $0 \leq X \leq 1/2$). The cluster…
Hydride Vapor Phase Epitaxy (HVPE) is a promising technology that can aid in the cost reduction of III-V materials and devices manufacturing, particularly high-efficiency solar cells for space and terrestrial applications. However, recent…
Hydrogen embrittlement is a prime cause of several degradation effects in metals. Since grain boundaries (GBs) act efficiently as sinks for hydrogen atoms, H is thought to segregate in these regions, affecting the local formation of…
A comparative study of polytetrafluoroethylene (PTFE) surfaces treated by the post-discharge of He and He-O2 plasmas at atmospheric pressure is presented. The characterization of treated PTFE surfaces and the species involved in the surface…
An H1 photonic crystal nanocavity is based on a single point defect and has eigenmodes with a variety of symmetric features. Thus, it is a promising building block for photonic tight-binding lattice systems that can be used in studies on…
We establish a method for the determination of the single-photon optomechanical coupling rate, which characterizes the radiation pressure interaction in an optomechanical system. The estimation of the rate with which a mechanical…
Fermi-level pinning (FLP) effect was widely observed in thin-film transistors (TFTs) with van der Waals (vdW) layered semiconductors (organic or two-dimensional) when contact electrodes were thermally evaporated1-3. Intensive investigation…
A series of First Principles calculations is undertaken to characterize and explain the enhancement of the catalytic activity of oxygen on top of very disordered nanomaterials of Pt. As the adsorption of OH fragment on top of the surfaces…
Accurate first-principles predictions of the structural, electronic, magnetic, and electrochemical properties of cathode materials can be key in the design of novel efficient Li-ion batteries. Spinel-type cathode materials Li$_x$Mn$_2$O$_4$…
A continuum dynamical model is developed to determine the morphological and compositional instabilities on the free surface of heteroepitaxial alloy films in the absence of growth. We use linear stability analysis to study the early…