Browsing Division of Chemical Sciences by Subject "Density functional theory"
Now showing items 1-3 of 3
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Engineering Chemical Environments for Efficient Thermoelectric and Heat Transport Materials using First-principles Calculation
To optimize the management of heat generated in various industrial processes, it is imperative to utilize materials that can proficiently transport heat energy and convert it into valuable electrical power. Conversion of ... -
Machine learning and density functional theory assisted insights into the mechanical and oxidation properties of nickel-based superalloys
Due to global warming and increasing fuel costs, there is a constant thrust toward increasing fuel efficiency and reducing the emissions of gas-turbine engines, which are made out of superalloys. New superalloy materials, ... -
Mechanistic Insights into the Chemical and Electronic Doping for Advanced Optoelectronic, Catalytic, and Quantum Applications
Doping via the incorporation of ionizable entities within solid-state materials represents a promising strategy for the generation of mobile or localized charge carriers. Conventionally, doping has been perceived as an ...