Browsing by Subject "First principles"
Now showing items 1-3 of 3
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DFT investigation of H2S and SO2 adsorption on Zn modified MoSe2
( Elsevier , 2022 , Article)Development of decidedly sensitive and selective gas sensors is desirable to maintain control of environment quality against hazardous pollutant. The adsorption of H2S and SO2 molecules on pristine and Zn doped MoSe2 ... -
Investigation of NH3 adsorption on noble metal modified MoSe2
( Elsevier , 2022 , Article)Gas pollutants represent hazard for the quality of the ambient environment, thus, the development of sensitive and selective gas sensors is essential to monitor and maintain its decent quality. The adsorption of NH3 gas ... -
Theoretical study on amino acid-based ionic pairs and their interaction with carbon nanostructures
( American Chemical Society , 2014 , Article)Quantum chemistry methods were used to analyze the properties of ionic pairs formed by combination of the 1-ethyl-3-methylimidazolium cation with anions derived from alanine, glycine, serine, and phenylalanine amino acids, ...