Materials Literature
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Experimental and theoretical data on the reactions of different diazo compounds (diazomethane, its derivatives, cyclic diazo compounds and diazocarbonyl compounds) with fullerenes are summarized. The structures and stereochemistry of cycloadducts formed in these reactions are considered.
Accurate X-ray absorption spectra (XAS) of first row atoms, e.g., O, are notoriously difficult to obtain due to the extreme sensitivity of the measurement to surface contamination, self-absorption, and saturation affects. Herein, we describe a comprehensive approach for determining reliable O K-edge XAS data for ReO(4…
Star polymers with thermoresponsive arms, consisting of 2-(2-methoxyethoxy)ethyl methacrylate (MEO₂MA) and oligo(ethylene glycol) methacrylate with ~4 ethylene oxide units (OEOMA₃₀₀, M(n) = 300), were synthesized via atom transfer radical polymerization (ATRP). 25% of the arms contained benzophenone chain-end function…
Abstract A short overview of recent advances in our lab regarding the construction and validation of local hybrid functionals is given. Local hybrids are a promising new generation of exchange‐correlation functionals, in which exact exchange is admixed in a position‐dependent fashion. The admixture is controlled by a…
To try to improve hydrolysis yields at elevated solids loadings, a comparison was made between batch and fed-batch addition of fresh substrate at the initial and later phases of hydrolysis. Both ethanol (EPCS) and steam-pretreated corn stover (SPCS) substrates were tested at low (5 FPU) and high (60 FPU) loadings of c…
We have performed an ab initio study of structural, elastic, lattice-dynamical, and thermodynamical properties of rare-earth hexaborides ${\text{LaB}}_{6}$ and ${\text{CeB}}_{6}$. The calculations have been carried out within the density-functional theory and linear-response formalism using pseudopotentials and a plan…
Using molecular dynamics simulations with an embedded-atom interatomic potential, we study the effect of chemical composition and uniaxial mechanical stresses on the martensitic phase transformation in Ni-rich NiAl alloys. The martensitic phase has a tetragonal crystal structure and can contain multiple twins arranged…
Activation parameters for propene polymerization mediated by a bis(phenoxyamine)Zr-dibenzyl catalyst in combination with MAO have been measured experimentally and calculated by DFT; experiment and calculation consistently indicate that the entropic term is the most important reason for the low chain propagation rate w…
A 74% enrichment of the efficiency of ZnO nanowire (NW) dye-sensitized solar cells (DSSCs) is achieved by the addition of a novel light-scattering nanocrystalline film (nanofilm). The 100 nm thick nanofilm is derived from the polyvinylpyrrolidone-hosted SnO(2)/ZnO nanofibers electrospun on the top of ZnO NW arrays via…
The confined modes of surface plasmon polaritons in boxing ring-shaped nanocavities have been investigated and imaged by using cathodoluminescence spectroscopy. The mode of the out-of-plane field components of surface plasmon polaritons dominates the experimental mode patterns, indicating that the electron beam locall…
Four benzimidazole (bim)-based metal complexes, {[Zn2(bim)4(btec)] · DMF} n (1), {[Zn(bim)(btc)] · Htea} n (2), [Zn(bim)2(bdc)] n (3), and {[Cd3(bim)4(H2O)6(btc)2] ⋅ 2H2O} n (4) (H4btec = 1,2,4,5-benzenetetracarboxylic acid, H3btc = 1,3,5-benzenetricarboxylic acid, H2bdc = 1,4-benzenedicarboxylic acid, and tea = triet…
In situ and time-resolved small-angle neutron scattering (SANS) was employed for the elucidation of star polymer formation mechanism via linking reaction of living linear polymers in ruthenium-catalyzed living radical polymerization. Here, methyl methacrylate (MMA) was first polymerized with R−Cl/RuCl 2 (PPh 3 ) 3 /tr…
To mimic the dynamic regulation of signaling ligands immobilized on extracellular matrices or on the surfaces of neighboring cells for guidance of cell behavior and fate selection, we have harnessed biomolecular recognition in combination with polymer engineering to create dynamic surfaces on which the accessibility o…
Curcumin, a naturally occurring yellow-orange pigment with potent antioxidant and antitumor properties, has been attracting researchers from a wide range of fields including chemistry, spectroscopy, biology, and medicine. Ultrafast excited-state processes such as solvation and excited-state intramolecular hydrogen ato…
A Monte Carlo approach was applied for simulations of the early stage (first tens of femtosecond) of kinetics of the electronic subsystem of silica $({\text{SiO}}_{2})$ in tracks of swift heavy ions (SHIs) decelerated in the electronic stopping regime. At the first step multiple ionizations of target atoms by a projec…
First-principles simulated tensile tests have been performed on Fe with a P-segregated grain boundary to investigate the nature of the bond mobility mechanism in grain boundary embrittlement. The first site for bond breaking was the Fe-P bond, despite its high charge density. This is because the Fe-P bond exhibited th…
The half reactions of ω-aminotransferase (ω-AT) from Vibrio fluvialis JS17 (ω-ATVf) were carried out using purified pyridoxal 5'-phosphate-enzyme (PLP-Enz) and pyridoxamine 5'-phosphate-enzyme (PMP-Enz) complexes to investigate the relative activities of substrates. In the reaction generating PMP-Enz from PLP-Enz usin…
Light up the replication, please! De novo designed coiled coil proteins can be triggered by light (see figure) to control their self-replication of the templates (T) and thereby induce selective product formation within small chemical networks.
The authors describe how acoustic phonons can directly tunnel through vacuum and, therefore, transmit energy and conduct heat between bodies that are separated by a vacuum gap. This effect is enabled by introducing a coupling mechanism, such as piezoelectricity, that strongly couples electric field and lattice deforma…
A series of platinum(II) alkynyl-based sensitizers has been synthesized and found to show light-to-electricity conversion properties. These dyes were developed as sensitizers for the application in nanocrystalline TiO(2) dye-sensitized solar cells (DSSCs). Their photophysical and electrochemical properties were studie…