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Published in 2019 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26049
Abstract: The thermodynamic and dynamic stabilities of Sc3X@C80 (X = C, N, and O) are explored via density functional theory combined with statistical thermodynamic analysis and ab initio molecular dynamics. It is the first time to…
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Keywords:
electronic structures;
chemistry;
sc3x c80;
c80 ... See more keywords