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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 ...
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 ...
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), ...
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 ...
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 ...
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, ...
Towards understanding intermolecular interactions in hydantoin derivatives: the case of cycloalkane-5-spirohydantoins tethered with a halogenated benzyl moiety
(Royal Soc Chemistry, Cambridge, 2017)
A series of cycloalkane-5-spirohydantoins bearing a halogeno substituted benzyl group (X = Cl and Br) in position 3 has been synthesized and their structures (1-6) have been determined by a single crystal X-ray diffraction ...
Brachybacterium sp CH-KOV3 isolated from an oil-polluted environment-a new producer of levan
(Elsevier, 2017)
Various microorganisms isolated from polluted environments, such as Pseudomonas sp. and Micrococcus sp. can synthesize exopolysaccharides (EPSs) which are natural, non-toxic and biodegradable polymers. EPSs play a key role ...
Long-Chain 4-Aminoquinolines as Quorum Sensing Inhibitors in Serratia marcescens and Pseudomonas aeruginosa
(American Chemical Society (ACS), 2017)
Antibiotic resistance has become a serious global threat to public health; therefore, improved strategies and structurally novel antimicrobials are urgently needed to combat infectious diseases. Here we report a new type ...