Browsing by Publisher "Royal Soc Chemistry"
Now showing items 1-2 of 2
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A computational study on the amine-oxidation mechanism of monoamine oxidase: Insight into the polar nucleophilic mechanism
(Royal Soc Chemistry, 2006)The proposed polar nucleophilic mechanism of MAO was investigated using quantum chemical calculations employing the semi-empirical PM3 method. In order to mimic the reaction at the enzyme's active site the reactions between ... -
Growth and shape stability of Cu-Ni core-shell nanoparticles: an atomistic perspective
(Royal Soc Chemistry, 2018)The growth and shape stability of bi-metallic cubic Cu-Ni nanoparticles are studied using atomic-level simulations. Cubic nano-crystals coated with an ultra-thin Cu layer can be readily obtained when Ni cubic nanoparticles ...