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- W4385890295 abstract "The simulation of intrinsic contributions to molecular properties holds the potential to allow for chemistry to be directly inferred from changes to electronic structures at the atomic level. In the present study, we demonstrate how such local properties can be readily derived from suitable molecular orbitals to yield effective fingerprints of various types of atoms in organic molecules. In contrast, corresponding inferences from schemes that instead make use of individual atomic orbitals for this purpose are generally found to fail in expressing much uniqueness in atomic environments. By further studying the extent to which entire chemical reactions may be decomposed into meaningful and continuously evolving atomic contributions, schemes based on molecular rather than atomic orbitals are once again found to be the more consistent, even allowing for intricate differences between seemingly uniform nucleophilic substitutions to be probed." @default.
- W4385890295 created "2023-08-17" @default.
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- W4385890295 date "2023-08-15" @default.
- W4385890295 modified "2023-09-27" @default.
- W4385890295 title "Properties of Local Electronic Structures" @default.
- W4385890295 doi "https://doi.org/10.48550/arxiv.2308.07780" @default.
- W4385890295 hasPublicationYear "2023" @default.
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