Two state-of-the-art computational approaches: quantum Monte Carlo and GW with exciton effects [GW-BSE (Bethe-Salpeter equation)] are employed to calculate ionization potentials, electron affinities, and first excited singlet and triplet energies for the silane and methane molecules. Results are in excellent agreement between these dramatically different approaches and with available experiment...

The synthesis of magnetically separable quasi-homogeneous base catalyst and heterogeneous base catalyst is described. The quasi-homogeneous catalyst is achieved by supporting silane monomers functionalized with different amine groups directly on the surface of magnetite nanoparticles. The heterogeneous catalyst is prepared via a sol-gel process in which silane monomers containing different amin...

NiTi wires were functionalized with silane coupling agents to improve interfacial adhesion between the inorganic constituent and a host matrix for composite applications. Surface derivatization was characterized by X-ray Photoelectron Spectroscopy, and mechanical pullout tests were performed to quantify the increase in adhesion between the NiTi shape memory alloy wires and polymer matrix. Impro...

14 Cyclic volatile methylsiloxanes (cVMS) are used in personal care products and are 15 hydrophobic, volatile and persistent. Their environmental water concentrations are low and 16 are difficult to detect using conventional sampling methods. This study shows the potential of 17 passive sampling for cVMS. We used low-density polyethylene (LDPE) samplers and in-field 18 calibration methods for o...

A concise and highly diastereoselective synthesis of the polyfused tetracyclic cores of the Stemona alkaloids asparagamine A and stemofoline that relies on a 2-propylidine-1,3-(bis)silane bicyclization onto a enantiodefined pyrrolidine 2,5-di(cation) equivalent derived from l-malic acid is reported. A crucial feature of this divergent synthetic approach involves the solvolysis of a transient an...

A way to circumvent the high pressures needed to metallize hydrogen is to "precompress" it in hydrogen-rich molecules, a strategy probed theoretically for silane. We show that phases with tetrahedral SiH4 molecules should undergo phase transitions with sixfold- and eightfold-coordinate Si appearing above 25 GPa. The most stable structure found can be metallized at under a megabar and at a compr...

we developed biofunctionalized nanoparticles with magnetic properties by immobalizing diethyle-neglycol (deg) on gd2o3, and pegilation of small particulate gadolinium oxide (spgo) with two me-thoxy-polyethyleneglycol-silane (mpeg-silane 550 and 2000 da) using a new supervised polyol route, described recently. in conjunction to the previous study to achieve a high quality synthesis and increase ...

The objective of this study was to compare potassium hydrogen difluoride (KHF2) etching for zirconia with commonly used surface roughening and chemical bonding methods (silane, MDP-monomer primer) resin-based luting cement zirconia. Zirconia specimens were divided into six groups (n=10) according treatment procedures, without thermocycling (6,000 cycles, 5–55ºC): 1) air-borne particle abrasion ...

Particle-agglomerated films exhibit rough surfaces, which can be suitable for realization of ultra hydrophobicity. We fabricated particles and their deposits silica with organic functional groups (SiO:CH) by plasma polymerization organosilicon reactants including methyl vinyl groups. The trimethyl(vinyl)silane reactant showed a uniform deposition the plasma-polymerized SiO:CH in large area, whi...