Journal of hazardous materials, 172(2-3), 1013-1020 (2009-08-25)
Recently, it was found by the authors of this study that glasses of a special composition have an ability to remove some hazardous ions from waste solutions. In the present study, a SiO(2)-B(2)O(3)-CaO-Na(2)O glass system has been chosen to remove
Magnetic resonance in chemistry : MRC, 48 Suppl 1, S159-S170 (2010-09-08)
Boron-11 and silicon-29 NMR spectra of xSiO(2)-(1-x)B(2)O(3) glasses (x=0.40, 0.80 and 0.83) have been calculated using a combination of molecular dynamics (MD) simulations with density functional theory (DFT) calculations of NMR parameters. Structure models of 200 atoms have been generated
Journal of hazardous materials, 166(1), 455-461 (2009-01-13)
A new solid phase extractor, nano-scale diboron trioxide/titanium dioxide composite material, was synthesized and used for separation and/or preconcentration of trace cadmium ion from various samples. The characterization of the synthesized material was performed by scanning electron microscope (SEM), transmission
The journal of physical chemistry. A, 113(17), 4895-4909 (2009-04-01)
Thermochemical properties of a set of small boron (B(n)) and boron oxide (B(n)O(m)) clusters, with n = 1-4 and m = 0-3, their anions, and the B(4)(2-) dianion, were calculated by using coupled-cluster theory CCSD(T) calculations with the aug-cc-pVnZ (n
The mechanistic nature of the conversion of carbohydrates to the sustainable platform chemical 5-hydroxymethylfurfural (5-HMF) was revealed at the molecular level. A detailed study of the key sugar units involved in the biomass conversion process has shown that the simple
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