Materials Literature
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The tungstates Ln 6 WO 12 are proton-conducting materials exhibiting sufficient electronic conductivity to consider them as potential candidates for the separation of hydrogen at high temperature. Hydrogen-permeable membranes will find application in power plants applying precombustion strategies, process intensificat…
The solvent-induced transition between self-assembled structures formed by the peptide AAKLVFF is studied via electron microscopy, light scattering, and spectroscopic techniques. The peptide is based on a core fragment of the amyloid beta-peptide, KLVFF, extended by two alanine residues. AAKLVFF exhibits distinct stru…
In this paper, we present the design of cylindrical and spherical electromagnetic cloaks working at visible frequencies. The cloak design is based on the employment of layered structures consisting of alternating plasmonic and nonplasmonic materials, and exhibiting the collective behavior of an effective epsilon-near-…
Several works have been done and more are on the pipeline on the influence of organic compounds containing polar functions on the corrosion inhibition of metals in various aqueous media. Corrosion inhibition by such compounds is generally attributed to their adsorption on the metal/solution interface. The specific act…
We report on the capillary rise of water in three-dimensional networks of hydrophilic silica pores with 3.5nm and 5nm mean radii, respectively (porous Vycor monoliths). We find classical square root of time Lucas-Washburn laws for the imbibition dynamics over the entire capillary rise times of up to 16h investigated.…
It is demonstrated by means of density functional and ab-initio quantum chemical calculations, that transition metal - carbon systems have the potential to enhance the presently achievable area density of magnetic recording by three orders of magnitude. As a model system, Co_2-benzene with a diameter of 0.5 nm is inve…
We experimentally study the transport features of electrons in a spin-diode structure consisting of a single semiconductor quantum dot (QD) weakly coupled to one nonmagnetic (NM) and one ferromagnetic (FM) lead, in which the QD has an artificial atomic nature. A Coulomb stability diamond shows asymmetric features with…
A novel method was proposed to coat poly(methacrylic acid- co -vinyl triethoxylsilane) (PMV) on mesoporous silica spheres (MSSs) to obtain a core−shell pH-responsive drug-carrier (MSS/PMV). PMV was prepared by free radical polymerization of methacrylic acid (MAA) and vinyl triethoxylsilane (VTES), in which MAA acted a…
Energy band for single wall carbon nanotubes with spin–orbit interaction is calculated using non-orthogonal tight-binding method. A Bloch function with spin degree of freedom is introduced to adapt the screw symmetry of nanotubes. The energy gap opened by spin–orbit interaction for armchair nanotubes, and the energy b…
Effects of aggregation and surface chemistry of carbon nanotubes (CNTs) on the adsorption of three synthetic organic compounds (SOCs), phenanthrene (PNT), biphenyl (BP), and 2-phenylphenol (2PP), were investigated using commercially available pristine and surface functionalized single-walled carbon nanotubes (SWNTs),…
We propose an explicitly correlated local LCCSD-F12 method in which the basis set incompleteness error as well as the error caused by truncating the virtual orbital space to pair-specific local domains are strongly reduced. This is made possible by including explicitly correlated terms that are orthogonalized only to…
We report microscopic mechanisms for an unusual magnetization reversal behavior in Co/Pt multilayers where some of the first-order reversal curves protrude outside of the major loop. Transmission x-ray microscopy reveals a fragmented stripe domain topography when the magnetic field is reversed prior to saturation, in…
It was observed in recent experiments that the current-voltage characteristics (IV) of BPDN-DT (bipyridyl- dinitro- oligophenylene- ethynylene- dithiol) can be switched in a very controlled manner between "on" and "off" traces by applying a pulse in a bias voltage, V_bias. We have calculated the polaron formation ener…
It is nowadays a quite diffuse idea that variations of polarisation in condensed matter theory are related to a "Berry phase". The derivation of the latter geometric phase is correct $\it{only if}$ the restrictive periodic gauge\cite{KS-V} is used for its derivation, aside giving rise to a "quantum of polarisation" th…
We study electron transport properties of some molecular wires and a unconventional disordered thin film within the tight-binding framework using Green's function technique. We show that electron transport is significantly affected by quantum interference of electronic wave functions, molecule-to-electrode coupling st…
The influence of carrier density on magnetism in a zigzag graphene nanoribbon is studied in a $\ensuremath{\pi}$-orbital Hubbard-model mean-field approximation. Departures from half filling alter the magnetism, leading to states with charge-density variation across the ribbon and parallel spin alignment on opposite ed…
To achieve reversible photoswitching of the magnetic properties of single-molecule magnets (SMMs), coordination assemblies of a mixed valence tetranuclear [Mn(II)(2)Mn(III)(2)] complex linked by open- and closed-ring isomers of a photochromic diarylethene ligand were synthesized: [Mn(4)(hmp)(6)(dae-o)(2)(ClO(4))(2)] x…
The aim of current study is to investigate the in vitro and in vivo behavior of dental pulp stem cells (DPSCs) seeded on electrospun poly(epsilon-caprolactone) (PCL)/gelatin scaffolds with or without the addition of nano-hydroxyapatite (nHA). For the in vitro evaluation, DNA content, alkaline phosphatase (ALP) activit…
This investigation reports the effective use of the Diels-Alder (DA) reaction, a "click reaction" in the preparation of thermally amendable and self-healing polymeric materials having reactive furfuryl functionality. In this case, the DA and retro-DA (rDA) reactions were carried out between the tailor-made homo- and c…
The validity of the commonly used quantum corrections for mapping a classically predicted thermal conductivity onto a corresponding quantum value are assessed by self-consistently predicting the classical and quantum thermal conductivities of a crystalline silicon system via lattice-dynamics calculations. Applying the…