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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 ...
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), ...
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 ...
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 ...
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 ...
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 ...
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, ...
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 ...