AIMS simulation study of ultrafast electronically nonadiabatic chemistry of methyl azide and UV-VIS spectroscopic study of azido-based energetic plasticizer bis(1,3-diazido prop-2-yl)malonate
Sign Up to like & getrecommendations! Published in 2017 at "Chemical Physics"
DOI: 10.1016/j.chemphys.2017.07.008
Abstract: Abstract To gain insight into the ultrafast electronically nonadiabatic chemistry of azido-based energetic plasticizer, we have explored the nonadiabatic chemical dynamics of an azido-based model analog molecule, methyl azide (MAz), using ab initio multiple spawning… read more here.
Keywords: electronically nonadiabatic; based energetic; chemistry; study ... See more keywords
Decoherence and Its Role in Electronically Nonadiabatic Dynamics
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DOI: 10.1021/acs.jctc.2c00988
Abstract: Decoherence is the tendency of a time-evolved reduced density matrix for a subsystem to assume a form corresponding to a statistical ensemble of states rather than a coherent combination of pure-state wave functions. When a… read more here.
Keywords: density matrix; decoherence role; decoherence; nonadiabatic dynamics ... See more keywords