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Influence of the Organoclay Content on the Structure, Morphology, and Surface Related Properties of Novel Poly(dimethylsiloxane)-Based Polyurethane/Organoclay Nanocomposites
(American Chemical Society (ACS), 2017)
Novel poly(dimethylsiloxane)-based polyurethane nanocomposites (TPU-NCs) were synthesized using in situ polymerization with the nanoclay Cloisite 30B. Differential scanning calorimetry, thermogravimetric analysis, and ...
Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules
(Wiley, Hoboken, 2017)
Density Functional Tight Binding (DFTB) models are two to three orders of magnitude faster than ab initio and Density Functional Theory (DFT) methods and therefore are particularly attractive in applications to large ...
Tunable invisibility cloaking by using isolated graphene-coated nanowires and dimers
(England : Nature Publishing Group, 2017)
We investigate, both theoretically and numerically, a graphene-coated nano-cylinder illuminated by a plane electromagnetic wave in the far-infrared range of frequencies. We have derived an analytical formula that enables ...
Magnetic and electric control of spin- and valley-polarized transport across tunnel junctions on monolayer WSe2
(Amer Physical Soc, College Pk, 2017)
The recent experimental realization of high-quality WSe2 leads to the possibility of an efficient manipulation of its spin and valley degrees of freedom. Its electronic properties comprise a huge spin-orbit coupling, a ...
The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O-2
(Royal Soc Chemistry, Cambridge, 2017)
Iron-dependent enzymes and biomimetic iron complexes can catalyze the ring cleavage of very inert, aromatic compounds. The mechanisms of these transformations and the factors that lead either to extradiol cleavage or ...
Catalysis of oxygen reduction on electrochemically activated polycrystalline gold by Pd nanoislands in alkaline solution
(Elsevier, 2017)
Catalytic properties of electrochemically activated polycrystalline gold, Au(poly), modified by spontaneously deposited palladium nanoislands with the coverage below a monolayer were examined for the oxygen reduction ...
Density functional theory modeling of C-Au chemical bond formation in gold implanted polyethylene
(Royal Soc Chemistry, Cambridge, 2017)
We have studied processes of gold ion implantation in polyethylene (PE) by theoretical chemistry methods. Car-Parrinello molecular dynamics (CPMD) simulations of collisions and following chemical kinetics considerations ...
Examination of the antimalarial potential of experimental aminoquinolines: poor in vitro effect does not preclude in vivo efficacy
(Elsevier, 2017)
Malaria remains a major disease in the developing world and globally is the most important parasitic disease causing significant morbidity and mortality. Because of widespread resistance to conventional antimalarials, ...
Individual effects of different selenocompounds on the hepatic proteome and energy metabolism of mice
(Elsevier, 2017)
Background: Selenium (Se) exerts its biological activity largely via selenoproteins, which are key enzymes for maintaining the cellular redox homeostasis. However, besides these beneficial effects there is also evidence ...
Surface properties of magnetite in high temperature aqueous electrolyte solutions: A review
(Elsevier, 2017)
Deposits and scales formed on heat transfer surfaces in power plant water/steam circuits have a significant negative impact on plant reliability, availability and performance, causing tremendous economic consequences and ...