Materials Literature
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Metal-organic frameworks (MOFs) have recently received much attention as promising candidates for gas storage, chemical separation, and heterogeneous catalysis. However, the applicability of MOFs remains limited due to their relatively large band gaps. Here, on the basis of first-principles theory study, it is demonst…
Abstract The syntheses of well‐defined 7‐arm and 21‐arm poly(N‐isopropylacrylamide) (PNIPAM) star polymers possessing β‐cyclodextrin (β‐CD) cores were achieved via the combination of atom transfer radical polymerization (ATRP) and click reactions. Heptakis(6‐deoxy‐6‐azido)‐β‐cyclodextrin and heptakis[2,3,6‐tri‐O‐(2‐az…
Physics at the nanoscale has emerged as a field where discoveries of fundamental physical effects lead to a greater understanding of the solid state. Additionally, the field is believed to have a large potential for technological applications, which has driven a high pace of experimental achievements in fabrication an…
The determination of the solubility of calcium phosphates by the conventional large excess of solid method has been demonstrated to be inappropriate. The problem lies in incongruent dissolution, leading to phase transformations, and lack of detailed solution equilibria: all calculations have been based on simplificati…
Abstract Microemulsion formation of triglyceride oils at ambient conditions (temperature and pressure) and without the addition of co‐oil and/or alcohols is challenging at best. Undesirable phases, such as macroemulsions, liquid crystals and sponge phases, are often encountered when formulating triglyceride microemuls…
Triphenylamine derivatives bridged by methylene units afford a near planar molecular platform in a series of one dimer and two oligomers exhibiting increased structural rigidity compared to that of their parent triphenylamines. This series of dendrimers show significantly enhanced two-photon absorptions that are up to…
To enhance the synthesis process for biodiesel (fatty acid methyl ester, FAME), microwave absorption solid acid catalysts were used for transesterification under microwave radiation. The H 2 SO 4 /C catalyst was prepared by an impregnation method. The surface areas of active carbon and H 2 SO 4 /C were measured by the…
Kinase large-scale conformational rearrangement is an issue of enormous biological and pharmacological relevance. Atomistic simulations able to capture the dynamics and the energetics of kinase large-scale motions are still in their infancy. Here, we present a computational study in which the atomistic dynamics of the…
We show that the enhanced directivity phenomenon for light passing through a subwavelength aperture in a silver film with corrugations on the exit face, is due to a leaky wave that decays exponentially from the aperture. We show quantitatively that the field along the interface of the silver film is dominated by the l…
Current approaches aimed at determining the free energy surface of all-atom medium-size proteins in explicit solvent are slow and are not sufficient to converge to equilibrium properties. To ensure a proper sampling of the configurational space, it is preferable to use reduced representations such as implicit solvent…
Abstract The scaling law between the radius of gyration and the length of a polymer chain has long been an interesting topic since the Flory theory. In this article, we seek to derive a unified formula for the scaling exponent of proteins under different solvent conditions. The formula is obtained by considering the b…
Results of finite-element analysis (FEA) of oblique impacts of elastic and elastic, perfectly plastic spheres with an elastic flat substrate are presented. The FEA results are in excellent agreement with published data available in the literature. A simple model is proposed to predict rebound kinematics of the spheres…
N-doped carbon xerogels were obtained from organic xerogels prepared using different N-containing organic compounds, including 3-hydroxy aniline, melamine, and 3-hydroxy pyridine. Carbonization was carried out between 500 and 900 degreeC. The surface chemistry of samples was determined by elemental analysis and X-ray…
We report the controlled synthesis of dendritic Au@Pt core-shell nanomaterials. The size and morphology of the Au cores and the Pt shell thickness of the Au@Pt core-shell nanostructures could be easily tuned. It was found that the directing agent and the reducing agent play critical roles in the synthesis of dendritic…
Steric effects are investigated in the reaction of aryl radicals with surfaces. The electrochemical reduction of 2-, 3-, 4-methyl, 2-methoxy, 2-ethyl, 2,6-, 2,4-, and 3,5-dimethyl, 4-tert-butyl, 3,5-bis-tert-butyl benzenediazonium, 3,5-bis(trifluoromethyl), and pentafluoro benzenediazonium tetrafluoroborates is examin…
Hexagonal 2D arrays of Au nanorods support discrete plasmon resonance modes at visible and near-infrared wavelengths when coupled with light at normal incidence (k(z)). Reflectance spectra of nanorod arrays mounted on a thin Au baseplate reveal multiple resonant attenuations whose spectral positions vary with nanorod…
Li(4)Ti(5)O(12) spinel as Li-ion electrode material combines good capacity, excellent cycleability with a high rate capability. Although the potential of about 1.56 V vs Li is relatively high, these features make it the anode of choice for state of the art high power Li-ion batteries. Although the flat voltage profile…
New metal-free dyes with a furan moiety in the conjugated spacer between the arylamine donor and the 2-cyanoacrylic acid acceptor have been synthesized, and high efficiency dye-sensitized solar cells were fabricated using these molecules as light-harvesting sensitizers.
The applicability of the newly developed PM6 method for modeling proteins is investigated. In order to allow the geometries of such large systems to be optimized rapidly, three modifications were made to the conventional semiempirical procedure: the matrix algebra method for solving the self-consistent field (SCF) equ…
Accurate and tunable: The title compounds can detect reactive oxygen species (ROS) in cell culture, tissue explants, and for the first time in vivo. The hydrocyanines are synthesized by reduction of the cyanine dyes with NaBH4. They can accurately detect nanomolar levels of ROS, have excellent stability against autoxi…