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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 ...
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 ...
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 ...
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 ...
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 ...
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 ...
Natural sorbents modified by divalent Cu2+- and Zn2+- ions and their corresponding antimicrobial activity
(Elsevier, 2017)
The objective of this study was to investigate the modification of materials used in wastewater treatment for possible antimicrobial application(s). Granulated activated carbon (GAC) and natural clinoptilolite (CLI) were ...
Prediction of strong O-H/M hydrogen bonding between water and square-planar Ir and Rh complexes
(Royal Soc Chemistry, Cambridge, 2017)
Intermolecular OH/M interactions, between a water molecule and square-planar acac complexes ([M(acac)L-2]), with different types of L ligands (en, H2O, CO, CN-, and OH-) and different types of metal atoms (Ir(I), Rh(I), ...
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 ...
Application of the general theory of disperse deposits formation in an investigation of mechanism of zinc electrodeposition from the alkaline electrolytes
(Elsevier, 2017)
In this study, mechanism of electrodeposition of zinc from the alkaline electrolytes has been investigated using the general theory of disperse deposits formation. The exchange current densities in the range 18.4-88 mA ...