ARTICLE
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doi:10.20944/preprints202103.0377.v1
Subject:
Chemistry And Materials Science,
Analytical Chemistry
Keywords:
Lewis acid; carborane; carbonium ylide; tetrel bond; quantum chemistry; electron density; ELF
Online: 15 March 2021 (11:59:59 CET)
ARTICLE
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doi:10.20944/preprints202204.0115.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
boron; fullerenes; chemical bond; electronic structure; DFT; localization; bond order; QTAIM; ELF; Hückeloid model; heat of formation
Online: 13 April 2022 (04:30:00 CEST)
ARTICLE
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doi:10.20944/preprints202108.0499.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
Clusters; planar tetracoordinate carbon (ptC); local and global aromaticity; chemical bonding; orbital localization; electron localization function (ELF); electron delocalization; current density analysis.
Online: 25 August 2021 (16:31:03 CEST)
ARTICLE
|
doi:10.20944/preprints202309.1706.v1
Subject:
Chemistry And Materials Science,
Medicinal Chemistry
Keywords:
isoxazolidine derivatives; 1,3-dipolar cycloaddition; α-aryl-N-methyl nitrones; Density Functional Theory (DFT); Electron Localization Function (ELF); CDFT indices; docking; molecular dynamics; EGFR; binding energy
Online: 26 September 2023 (04:37:56 CEST)