Materials Literature
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We propose a density decomposition scheme using a Wang-Govind-Carter- (WGC-) based kinetic energy density functional (KEDF) to accurately and efficiently simulate various covalently bonded molecules and materials within orbital-free (OF) density functional theory (DFT). By using a local, density-dependent scale functi…
Polymer-SPION hybrids were investigated for receptor-mediated localization in tumour tissue. Superparamagnetic iron oxide nanoparticles (SPIONs) prepared by high-temperature decomposition of iron acetylacetonate were monodisperse (9.27 ± 3.37 nm), with high saturation magnetization of 76.8 emu g(-1). Amphiphilic copol…
Polymer cross-linking was explored as an approach for increasing the relaxivity of macromolecular contrast agents for magnetic resonance imaging. Poly(ethylene glycol) methyl ether methacrylate, N-(2-aminoethyl)methacrylamide hydrochloride, and the cross-linker ethylene glycol dimethacrylate were copolymerized under f…
A hypochloritoiron(III) porphyrin species has been proposed as a key intermediate in an antimicrobial defense system in neutrophils and in heme-catalyzed chlorination reactions. We report herein the preparation, spectroscopic characterization, and reactivity of the bis(hypochlorito)iron(III) porphyrin complex [(TPFP)F…
Highly porous polystyrene-block-poly(4-vinylpyridine) (PS-b-P4VP) diblock copolymer membranes are prepared using carbohydrates as additives. Therefore α-cyclodextrine, α-(D)-glucose, and saccharose (cane sugar) are tested for the membrane formation of three different PS-b-P4VP polymers. The addition of the carbohydrat…
We simulate electron transport through graphene nanoribbons of experimentally realizable size (length L up to 2 μ m and width W ≈ 40 nm) in the presence of scattering at rough edges. Our numerical approach is based on a modular recursive Green's function technique that features sub-linear scaling of the computational…
We have significantly improved open circuit voltage and fill factor with a Pt counter electrode of quasi-solid state quantum dot sensitized solar cells (QDSSCs) by achieving compact coverage of QDs on a TiO 2 matrix through a linker seeding chemical bath deposition process, leading to 4.23% power conversion efficiency…
A heterotrimetallic tetranuclear lanthanide complex containing two dysprosium ions, a terbium ion and a europium ion has been prepared by coupling three kinetically stable complexes together using the Ugi reaction. The covalently linked trimetallic system exhibits luminescence from all the different lanthanide centres.
Detection of single walled carbon nanotubes (CNTs) was performed using single particle-inductively coupled plasma-mass spectrometry (spICPMS). Due to the ambiguities inherent in detecting CNTs by carbon analysis, particularly in complex environmental matrices, this study focuses on using trace catalytic metals interca…
A nondestructive way to achieve remote, reversible, light-controlled tunable permeability of ultrathin shell microcapsules is demonstrated in this study. Microcapsules based on poly{[2-(methacryloyloxy)ethyl] trimethylammonium iodide} (PMETAI) star polyelectrolyte and poly(sodium 4-styrenesulfonate) (PSS) were prepare…
Highly oriented pyrolytic graphite characterized by a low misorientation of crystallites is fluorinated using a gaseous mixture of BrF(3) with Br(2) at room temperature. The golden-colored product, easily delaminating into micrometer-size transparent flakes, is an intercalation compound where Br(2) molecules are hoste…
A nonanuclear {Fe(6)Dy(3)} coordination cluster displaying SMM behaviour in which an unprecedented chemical transformation provides structural information for the existence of 1,1,2,2-tetrahydroxyethane is reported.
Punica granatum juice, a delicious multivitamin drink of great medicinal significance, is rich in different types of phytochemicals, such as terpenoids, alkaloids, sterols, polyphenols, sugars, fatty acids, aromatic compounds, amino acids, tocopherols, etc. We have demonstrated the use of the juice for the synthesis o…
Tb(3+), Tm(3+), and Dy(3+)-activated SrY2O4 phosphors have been prepared via Pechini-type sol-gel method. X-Ray diffraction (XRD), field-emission scanning electron microscopy (FE-SEM), transmission electron microscopy (TEM), photoluminescence (PL) and lifetimes, as well as cathodoluminescence (CL) spectra were used to…
Crystalline nanofibrillar cellulose has remarkable mechanical properties: a Young's modulus of about 130 GPa and a tensile strength in the range of 750–1000 MPa. Recently, there has been increasing interest in exploiting these exceptional properties in engineering composites and foams. Here, we compare measurements of…
This paper describes the synthesis of two new blue to transmissive donor-acceptor electrochromic polymers: a polymer synthesized using an alternating copolymerization route (ECP-Blue-A) and a polymer synthesized using a random copolymerization (ECP-Blue-R) by Stille polymerization. These polymers utilize side chains w…
A single-layer graphene is synthesized on Cu foil in the absence of H(2) flow by plasma enhanced chemical vapor deposition (PECVD). In lieu of an explicit H(2) flow, hydrogen species are produced during the methane decomposition process into their active species (CH(x<4)), assisted with the plasma. Notably, the early…
We report electronic structure calculations for BaTi 2 Sb 2 O and discuss the results in relation to the observed superconductivity of this material when hole doped with Na. The Fermi surface shows several sheets. These include a nested nearly two-dimensional cylinder. There are also two sheets, which are three dimens…
Highly fluorescent organogels (QD-organogel), prepared by combining a pseudopeptidic macrocycle and different types of CdSe quantum dots (QDs), have been characterized using a battery of optical and microscopic techniques. The results indicate that the presence of the QDs not only does not disrupt the supramolecular o…
Photoremovable protecting groups (PRPGs) are applied to organic surfaces, thin polymer films, and hydrogels to achieve light-based remote control of their (bio)chemical and physical properties. These can be localized (i.e. patterned), tunable by exposure dose, and generated on-demand. Using PRPGs with independent resp…