Structures and properties of ionic crystals and condensed phase ionic liquids predicted with the generalized energy‐based fragmentation method
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26828
Abstract: The generalized energy‐based fragmentation (GEBF) approach is extended to facilitate ab initio investigations of structures, lattice energies, vibrational spectra and 1H NMR chemical shifts of ionic crystals and condensed‐phase ionic liquids (ILs) with the periodic… read more here.
Keywords: pbc gebf; ionic crystals; gebf approach; condensed phase ... See more keywords