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Photodegradation of Rhodamine B over unexcited semiconductor compounds of BiOCl and BiOBr.
The relationship between frontier orbital energy of selected dye molecules and photodegradation rate was established for the first time in this study and it was found that MB molecules having the lowest LUMO could not be degraded by this process. Expand
Spectroscopic and computational evaluation of cadmium adsorption using activated carbon produced from rubber tires
Abstract The aim of this work was to investigate the utilization of waste tire carbons as a low cost adsorbent for removal of cadmium (II) ion from aqueous solution with density functional theoryExpand
Carbonaceous adsorbent prepared from waste tires: Experimental and computational evaluations of organic dye methyl orange
Abstract This work reports the recycling of waste rubber tires (WRT) to produce a carbonaceous material as adsorbent of an environmental value. The produced material was activated by thermal–chemicalExpand
Intramolecular pi-type hydrogen bonding and conformations of 3-cyclopenten-1-ol. 1. Theoretical calculations.
The 3-cyclopenten-1-ol molecule possesses two large-amplitude, low-frequency vibrations, namely, the ring-puckering and OH internal rotation, which can interconvert its four conformers into each other to understand the energetics of these conformational changes. Expand
Synthesis, X-ray structure and cytotoxicity evaluation of carbene-based gold(I) complexes of selenones
Abstract Gold(I)-carbene complexes containing a selenone ligand (L), [Au(IPr)(L)]PF6 {where, IPr = 1,3-Bis(2,6-di-isopropylphenyl)imidazol-2-ylidene and L = N-i-propyl-1,3-imidazolidine-2-selenone,Expand
Graphene Dendrimer-stabilized silver nanoparticles for detection of methimazole using Surface-enhanced Raman scattering with computational assignment
The density functional theory (DFT) approach was utilized to provide reliable assignment of the key Raman bands and a low detection limit of 1.43 × 10−12 M was successfully obtained. Expand
Silver loaded graphene as a substrate for sensing 2-thiouracil using surface-enhanced Raman scattering
Abstract An efficient method was developed for the elucidation and quantitative determination of 2-Thiouracil using surface enhanced Raman spectroscopy (SERS) with substrates of silver nanoparticlesExpand
Adsorption of lead ions from aqueous solution using porous carbon derived from rubber tires: experimental and computational study.
Effective activated porous carbon was prepared by thermal treatment of waste rubber tires and was further activated using oxidizing agents like nitric acid and hydrogen peroxide using a functionalized pyrene molecule as a model to understand the chemistry behind the process. Expand
Silver nanoparticles for detection of methimazole by surface-enhanced Raman spectroscopy
Abstract An efficient method was developed for quantitative detection of methimazole using surface enhanced Raman spectroscopy (SERS). Silver nanoparticles (AgNPs) were prepared by a reduction methodExpand