Quantum chemical exploration of conversion pathways and isomeric structures of C16 molecules
Sign Up to like & getrecommendations! Published in 2018 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2018.09.020
Abstract: Abstract Conversion pathways of prism-C16 with a D8h structure to a monocyclic C8h structure on the potential energy surfaces (PES) were elucidated by quantum chemical calculations. Eight four-membered rings on the side faces of prism-C16… read more here.
Keywords: isomeric structures; chemical exploration; quantum chemical; conversion pathways ... See more keywords
Quantum chemical exploration on the inhibition performance of indole and some of its derivatives against copper corrosion
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Liquids"
DOI: 10.1016/j.molliq.2021.117136
Abstract: Abstract The inhibitory behavior of indole and some of its derivatives and their conformers against copper corrosion was studied by density functional theory (DFT) and molecular dynamics simulations. The calculated reactivity parameters based on the… read more here.
Keywords: copper corrosion; indole derivatives; quantum chemical; chemical exploration ... See more keywords