How Accurate Can Crystal Structure Predictions Be for High-Energy Molecular Crystals?
Sign Up to like & getrecommendations! Published in 2023 at "Molecules"
DOI: 10.3390/molecules28114471
Abstract: Molecular crystals have shallow potential energy landscapes, with multiple local minima separated by very small differences in total energy. Predicting molecular packing and molecular conformation in the crystal generally requires ab initio methods of high… read more here.
Keywords: high energy; energy molecular; energy; crystal structure ... See more keywords
On Neighborhood Inverse Sum Indeg Energy of Molecular Graphs
Sign Up to like & getrecommendations! Published in 2022 at "Symmetry"
DOI: 10.3390/sym14102147
Abstract: The spectral graph theory explores connections between combinatorial features of graphs and algebraic properties of associated matrices. The neighborhood inverse sum indeg (NI) index was recently proposed and explored to be a significant molecular descriptor.… read more here.
Keywords: neighborhood inverse; energy molecular; inverse sum; energy ... See more keywords