Are HOMO–LUMO gaps reliable indicators of explosive impact sensitivity?
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-021-04956-1
Abstract: A high priority in designing and evaluating proposed explosives is to minimize sensitivity, i.e., vulnerability to unintended detonation due to an accidental stimulus, such as impact. In order to establish a capability for predicting impact… read more here.
Keywords: sensitivity; homo lumo; impact sensitivity; lumo gaps ... See more keywords
Engineering Small HOMO–LUMO Gaps in Polycyclic Aromatic Hydrocarbons with Topologically Protected States
Sign Up to like & getrecommendations! Published in 2024 at "Nano Letters"
DOI: 10.1021/acs.nanolett.4c01476
Abstract: Topological phases in laterally confined low-dimensional nanographenes have emerged as versatile design tools that can imbue otherwise unremarkable materials with exotic band structures ranging from topological semiconductors and quantum dots to intrinsically metallic bands. The… read more here.
Keywords: lumo gaps; polycyclic aromatic; homo lumo; small homo ... See more keywords