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   Articles with "electron localisation" as a keyword



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Topological analysis of electron localisation function: Unlocking the nature of B C chemical bond. Possible existence of multiple bonds B C and B C

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recommendations! Published in 2019 at "Polyhedron"

DOI: 10.1016/j.poly.2019.05.035

Abstract: Abstract Topological analysis of electron localisation function (ELF) has been applied to study the nature of the B C, B C and B C bonds (1.278–1.645 A) in 19 molecules using the DFT(M062x) method and 18… read more here.

Keywords: topological analysis; analysis electron; localisation function; electron localisation ... See more keywords
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Is the Pauli exclusion principle the origin of electron localisation?

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recommendations! Published in 2018 at "Molecular Physics"

DOI: 10.1080/00268976.2017.1363921

Abstract: ABSTRACT In this work, we inquire into the origins of the electron localisation as obtained from the information content of the same-spin pair density, γσ, σ(r2∣r1). To this end, we consider systems of non-interacting and… read more here.

Keywords: exclusion principle; principle origin; pauli exclusion; localisation ... See more keywords