Comprehensive ab-initio calculations of AlNiX (X = P, As and Sb) half-Heusler compounds: Stabilities and applications as green energy resources
Sign Up to like & getrecommendations! Published in 2022 at "Materials Chemistry and Physics"
DOI: 10.1016/j.matchemphys.2021.125233
Abstract: Abstract The objective of this work is to explore structural, mechanical and thermal stability including electronic, optical and thermoelectric properties of state-of-the-art AlNiX (X = P, As and Sb) half-Heusler compounds having 18 valence electron count (VEC).… read more here.
Keywords: heusler compounds; half heusler; alnix half; comprehensive initio ... See more keywords
A Comprehensive Ab Initio Study of Halogenated A···U and G···C Base Pair Geometries and Energies
Sign Up to like & getrecommendations! Published in 2023 at "International Journal of Molecular Sciences"
DOI: 10.3390/ijms24065530
Abstract: Unraveling the binding preferences involved in the formation of a supramolecular complex is key to properly understand molecular recognition and aggregation phenomena, which are of pivotal importance to biology. The halogenation of nucleic acids has… read more here.
Keywords: comprehensive initio; base pair; initio study; nucleic acids ... See more keywords