3D molecular fragment descriptors for structure–property modeling: predicting the free energies for the complexation between antipodal guests and β-cyclodextrins
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Inclusion Phenomena and Macrocyclic Chemistry"
DOI: 10.1007/s10847-017-0739-z
Abstract: We report new 3D fragment descriptors to model parameters and properties of stereoisomeric molecules and conformers. New 3D fragment descriptors have been applied to discriminate between stereoisomers in predictive QSPR modeling of the standard free… read more here.
Keywords: property modeling; descriptors structure; molecular fragment; complexation ... See more keywords
GronOR: Scalable and Accelerated Nonorthogonal Configuration Interaction for Molecular Fragment Wave Functions.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00266
Abstract: GronOR is a program package for nonorthogonal configuration interaction calculations. Electronic wave functions are constructed in terms of antisymmetrized products of multiconfiguration molecular fragment wave functions. The computational complexity of the nonorthogonal methodologies implemented in… read more here.
Keywords: molecular fragment; fragment wave; configuration interaction; nonorthogonal configuration ... See more keywords