Materials Literature
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Ab initio and density functional methods have been employed to study the structure, stability, and spectral properties of various ethylene glycol (EG(m)) and ethylene glycol-water (EG(m)W(n)) (m = 1-3, n = 1-4) clusters. The effective fragment potential (EFP) approach was used to explore various possible EG(m)W(n) clu…
To understand surface structural modifications for Au/Si (100) system, a thin gold film of ~2.0 nm was deposited under ultra high vacuum (UHV) condition on reconstructed Si surfaces using molecular beam epitaxy (MBE). Post annealing was done at 500°C in three different vacuum conditions: (1) low vacuum (LV) furnace (1…
We show that a direct connection can be drawn, based on fundamental quantum principles, between the Morse potential, extensively used as an empirical description for the atomic interaction in diatomic molecules, and the harmonic potential. This is conceptually achieved here through a non-additive translation operator,…
Asymmetric bifunctional silyl ether (ABS) prodrugs of chemotherapeutics were synthesized and incorporated within 200 nm × 200 nm particles. ABS prodrugs of gemcitabine were selected as model compounds because of the difficulty to encapsulate a water-soluble drug within a hydrogel. The resulting drug delivery systems w…
The many-body diffusion quantum Monte Carlo (DMC) method with twist-averaged boundary conditions is used to calculate the ground-state equation of state and the energetics of point defects in fcc aluminum using supercells up to 1331 atoms. The DMC equilibrium lattice constant differs from experiment by 0.008 \AA{}, or…
We report measurements of the magnetic susceptibility of single crystals of Mn${}_{12}$-acetate-MeOH, a newly-synthesized high-symmetry variant of the original single molecule magnet Mn${}_{12}$-acetate. A comparison of these data to theory and to data for the Mn${}_{12}$-acetate material shows that Mn${}_{12}$-acetat…
We show that vapors of different chemicals produce distinguishably different effects on the low-frequency noise spectra of graphene. It was found in a systematic study that some gases change the electrical resistance of graphene devices without changing their low-frequency noise spectra while other gases modify the no…
The analytical gradient for periodic systems is presented, for the case of metallic systems. The total energy and the free energy are computed on the Hartree-Fock or density functional level, with the wave function being expanded in terms of Gaussian type orbitals. The expression for the gradient is similar to the cas…
Heavily electron-doped surfaces of Bi$_2$Se$_3$ have been studied by spin and angle resolved photoemission spectroscopy. Upon doping, electrons occupy a series of {\bf k}-split pairs of states above the topological surface state. The {\bf k}-splitting originates from the large spin-orbit coupling and results in a Rash…
We report a first principles systematic study of atomic, electronic, and magnetic properties of hydrogen saturated silicon nanowires (H-SiNW) which are doped by transition metal (TM) atoms placed at various interstitial sites. Our results obtained within the conventional GGA+U approach have been confirmed using an hyb…
By integrating N, N -dimethyl (donor, D) and fumaronitrile (acceptor, A) groups with the biphenyl fluorogen, which has an aggregation-induced emission (AIE) property, we have obtained the target molecule 2-(4-bromophenyl)-3-(4′-(dimethylamino)-biphenyl-4-yl) fumaronitrile (BDABFN). BDABFN is a red-to-near-infrared-emi…
A shape memory alloy (SMA) coil spring actuator is fabricated by annealing an SMA wire wound on a rod. Four design parameters are required for the winding: the wire diameter, the rod diameter, the pitch angle and the number of active coils. These parameters determine the force and stroke produced by the actuator. In t…
In this study, three-dimensionally macroporous Fe/C nanocomposites were investigated as highly selective absorption materials for removing oils from water surface. The macroporous nanocomposites were synthesized by sintering a mixture of closely packed polystyrene microspheres and ferric nitrate precursor. These nanoc…
Understanding energy dissipation at the nanoscale requires the ability to probe temperature fields with nanometer resolution. Here, we describe an ultra-high vacuum (UHV)-based scanning thermal microscope (SThM) technique that is capable of quantitatively mapping temperature fields with ∼15 mK temperature resolution a…
Nanostructures as catalysts: Pd aerogels modified with α-, β-, and γ-cyclodextrins can be obtained by the spontaneous self-assembly of in situ generated Pd nanoparticles. The Pd aerogels show excellent electrocatalytic activity for the oxidation of ethanol. The catalytic activity is believed to arise from the nonsuppo…
Ethylene vinyl alcohol (EVOH) is one of the best known flexible thermoplastic oxygen barrier materials in use today. It is especially important for refrigerated and shelf-stable foods where oxygen deteriorates the quality of packaged products and reduces their shelf life. EVOH accounts for a majority of thermoplastic…
Tunable, ultra-pH responsive fluorescent nanoparticles with multichromatic emissions are highly valuable in a variety of biological studies, such as endocytic trafficking, endosome/lysosome maturation, and pH regulation in subcellular organelles. Small differences (e.g., <1 pH unit) and yet finely regulated physiologi…
An SPR biosensor was developed by employing highly stable Au-protected Ag nanoplates (NP) as enhancers (see picture). Superior performance was achieved by depositing a thin and uniform coating of Au on the Ag surface while minimizing disruptive galvanic replacement and retaining the strong surface plasmon resonance (S…
Cardiac progenitor cells (CPCs) are a promising autologous source of cells for cardiac regenerative medicine. However, CPC culture in vitro requires the presence of microenvironmental conditions (a complex array of bioactive substance concentration, mechanostructural factors, and physicochemical factors) closely mimic…
The utilization of various plant resources for the biosynthesis of metallic nanoparticles is called green nanotechnology, and it does not utilize any harmful chemical protocols. The present study reports the plant-mediated synthesis of silver nanoparticles using the plant leaf extract of Coleus aromaticus , which acts…