Consequences of theory level choice evaluated with new tools from QTAIM and the stress tensor for a dipeptide conformer
Sign Up to like & getrecommendations! Published in 2018 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2018.02.041
Abstract: Abstract QTAIM and the stress tensor were used to provide a detailed analysis of the topology of the molecular graph, BCP and bond-path properties, including the new introduced helicity length H, of a Tyr-Gly dipeptide… read more here.
Keywords: dipeptide conformer; qtaim stress; stress tensor;