Browsing by Subject "DFT"
Now showing items 1-3 of 3
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Developing Selective Conversion of Oxygenates through a Combined Experimental and Computational Approach
(2019-12)Hydrogenation and hydrogenolysis reaction and solvent effect on catalytic reactions have been carried out traditionally in batch reactors under high temperature , and pressure conditions in the presence of hydrogen gas fed ... -
Effects of non-equilibrium charge carriers on photocatalytic reactions over hybrid plasmonic catalyst
(2023)Fascinated by how nature can directly transfer solar energy into a chemical reaction, several studies on the photocatalyst have been performed and hoped to imitate nature’s process to achieve similar conversion. Unfortunately, ... -
First-principles study of electronic properties of one dimensional nanostructures
(, 2010-05)Scope and Method of Study: