Article ; Online: New insight into atomic-level interpretation of interactions in molecules and reacting systems.
Physical chemistry chemical physics : PCCP
2023 Volume 25, Issue 16, Page(s) 11398–11409
Abstract: We hereby introduce the atomic degree of interaction (DOI), a new concept rooted in the electron density-based independent gradient model (IGM). Capturing any manifestation of electron density sharing around an atom, including covalent and non-covalent ... ...
Abstract | We hereby introduce the atomic degree of interaction (DOI), a new concept rooted in the electron density-based independent gradient model (IGM). Capturing any manifestation of electron density sharing around an atom, including covalent and non-covalent situations, this index reflects the attachment strength of an atom to its molecular neighbourhood. It is shown to be very sensitive to the local chemical environment of the atom. No significant correlation could be found between the atomic DOI and various other atomic properties, making this index a specific source of information. However, examining the simple H |
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Language | English |
Publishing date | 2023-04-26 |
Publishing country | England |
Document type | Journal Article |
ZDB-ID | 1476244-4 |
ISSN | 1463-9084 ; 1463-9076 |
ISSN (online) | 1463-9084 |
ISSN | 1463-9076 |
DOI | 10.1039/d2cp02839e |
Database | MEDical Literature Analysis and Retrieval System OnLINE |
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