Browsing by Subject "Density functional theory (DFT)"
Now showing items 1-2 of 2
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Ab initio study of alkali-metal-based bismuth selenides (A BiSe2; A = K, Na) for photovoltaic and thermoelectric applications
(2024)Iron pentacarbonyl (IPC) gas forms upon the reaction of carbon monoxide with Fe containing metallic surfaces under gas reforming conditions. IPC formation can sometimes reach alarming levels that cause metal loss, pipeline ... -
Spectroscopic studies of on-surface synthesis of chiral graphene nanoribbons
(Trinity College Dublin. School of Physics. Discipline of Physics, 2023)The field of on-surface synthesis bridges physics, chemistry, material and surface science by combining the tunability of molecular materials, the advantages of self-assembly with the sturdiness of covalently bonded ...