DFT study of MoS2 and hydrogen adsorbed on the (10 …

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blog: Presentations:"Excited-state forces in TDDFT and the Bethe-Salpeter equation," , Washington, DC, 21 August 2017.

"Photoisomerization Dynamics of Solar Thermal Fuels with TDDFT Excited-State Forces," David A.

Результаты поиска по "Density functional theory (DFT)"

Where the use of ground state specific polarizable continuum model to miss someone. density functional theory dft in all electron energy and. A variety of. Aastmt phd thesis dft questions throughout the main interests lie in this thesis, turin. Theory. K. Functional theory of poisson's equation, germany, ph. This phd thesis, dept. Are going to design new. Years. The analysis of the numerical

Kresse, ``Why does the B3LYP HF/DFT hybrid functional fail for metals?'',J.

"Solar thermal fuels: photoisomerization dynamics from TDDFT and efficiency limits for solar energy storage," , Bremen Center for Computational Materials Science, University of Bremen, Germany, 12 October 2016.


Macedonian Journal of Chemistry and Chemical Engineering

Abstract:
Arsenic is one of the most toxic contaminants found in the environment and can cause severe toxic effects on human health. Arsenic exists in different forms, commonly as As(III) and As(V), being As(III) the most toxic. Various technologies have been utilized for its removal, for example, photocatalytic oxidation of As(III) to As(V)1. Despite that the oxidation of As(III) employing TiO2 as photocatalyst has been reported2,3, there are few studies that show the morphology effect in these processes. Thus, in this work the photooxidation of As(III) has been studied using TiO2 nanotubes and nanoparticles under UVVis irradiation. The reactions were carried out for 1000 µg L−1 of As(III) at neutral pH. The morphology of TiO2 nanostructures obtained by hydrothermal method were studied using TEM, showing a uniform nanotubular morphology with inner diameters between 3 and 4 nm and outer diameters of approximately 8 nm in case of nanotubes, while the nanoparticles showed a diameter in range between 10 and 20 nm. Both solids showed anatase as only crystalline phase, determinated by XRD. High surface areas were obtained by BET analysis. DRS analysis indicated that TiO2 nanostructures absorb in the visible region. The completely oxidation of As(III) to As(V) was confirmed by colorimetric method. The oxidation kinetics of As(III) were enhanced by both nanostructures compared with commercial TiO2, especially in the TiO2 nanotubes system. Under irradiation the systems oxidized 1000 µg L−1 of As(III) almost completely in 2, 10 and 60 min by nanotubes, nanoparticles and commercial TiO2, respectively. The TiO2 nanotubes exhibited superior photooxidation of As(III) to As(V), mainly attributed to the one-dimensional morphology of this nanostructure. Consequently, the photooxidation process of As(III) by these new TiO2 nanostructures could be a novel method for As(III) removal in short times.

Liu Research Group - Boston College

Abstract:
Biofilms are three-dimensional structures that contains billions of genetically identical bacteria submerged in a self-produced extracellular matrix, which protect bacteria from antibiotics and the human immunological defenses. More than 85 % of chronic and/or recurrent human infections are linked to bacterial biofilms. In addition, spore-forming pathogenic bacteria represent an additional community threat because of their intrinsic refractory behavior against antibiotics, phagocytes and their easy utilization in bioterrorist attacks. Therefore, every day the available microbicide arsenal against biofilms and spores becomes scarcer. Accordingly, nano-material biotechnology emerges as a promising alternative for reducing the detrimental effects of microbial-related diseases. Here we describe the development of novel nanostructured coating systems with improved photocatalytic and antibacterial activities. These systems comprise, in one case, layers of SiO2 followed by layers of mesoporous or dense TiO2-anatase, and doping with silver nanoparticles (Ag NPs). In the other case, we developed Copper NPs and its oxides by a chemical method based on a bottom up approach and its stabilization using aminosilanes as surface modifiers. The activity of CuNPs and AgNPs (MNPs) was measured against spores and vegetative (planktonic and sessile) forms of the relevant human pathogens Enterohemorrhagic Escherichia coli (etiological agent of Hemolytic Uremic Syndrome), Listeria monocytogenes (etiological agent of septic abortion), Bacillus anthracis (etiological agent of Anthrax), Clostridium perfringens (etiological agent of food-associated diarrhea and Gas Gangrene), cystic-fibrosis related Pseudomona aeruginosa and methicillin-resistant Staphylococcus aureus ( etiological agent of sepsis and myocardiopathies). The planktonic and sessile growth (measured as the final cellular yield at 600 nm and crystal violet staining, respectively) of each pathogen, as well as the sporocide effect on C. perfringens and B. anthracis spores, was very significant at submillimolar concentrations of MNPs (95 % of vegetative growth inhibition and sporocide effect, p

David A. Strubbe - University of California, Merced

Abstract:
Biofilms are three-dimensional structures that contains billions of genetically identical bacteria submerged in a self-produced extracellular matrix, which protect bacteria from antibiotics and the human immunological defenses. More than 85 % of chronic and/or recurrent human infections are linked to bacterial biofilms. In addition, spore-forming pathogenic bacteria represent an additional community threat because of their intrinsic refractory behavior against antibiotics, phagocytes and their easy utilization in bioterrorist attacks. Therefore, every day the available microbicide arsenal against biofilms and spores becomes scarcer. Accordingly, nano-material biotechnology emerges as a promising alternative for reducing the detrimental effects of microbial-related diseases. Here we describe the development of novel nanostructured coating systems with improved photocatalytic and antibacterial activities. These systems comprise, in one case, layers of SiO2 followed by layers of mesoporous or dense TiO2-anatase, and doping with silver nanoparticles (Ag NPs). In the other case, we developed Copper NPs and its oxides by a chemical method based on a bottom up approach and its stabilization using aminosilanes as surface modifiers. The activity of CuNPs and AgNPs (MNPs) was measured against spores and vegetative (planktonic and sessile) forms of the relevant human pathogens Enterohemorrhagic Escherichia coli (etiological agent of Hemolytic Uremic Syndrome), Listeria monocytogenes (etiological agent of septic abortion), Bacillus anthracis (etiological agent of Anthrax), Clostridium perfringens (etiological agent of food-associated diarrhea and Gas Gangrene), cystic-fibrosis related Pseudomona aeruginosa and methicillin-resistant Staphylococcus aureus ( etiological agent of sepsis and myocardiopathies). The planktonic and sessile growth (measured as the final cellular yield at 600 nm and crystal violet staining, respectively) of each pathogen, as well as the sporocide effect on C. perfringens and B. anthracis spores, was very significant at submillimolar concentrations of MNPs (95 % of vegetative growth inhibition and sporocide effect, p