ARTICLE
|
doi:10.20944/preprints201805.0172.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
QTAIM; alkaline earth metals; theoretical electron densities.
Online: 10 May 2018 (16:32:42 CEST)
ARTICLE
|
doi:10.20944/preprints202307.1937.v1
Subject:
Chemistry And Materials Science,
Physical Chemistry
Keywords:
halogen bond; isocyanides; nitriles; QTAIM; SAPT; NBO analysis
Online: 28 July 2023 (03:28:39 CEST)
ARTICLE
|
doi:10.20944/preprints202403.0550.v1
Subject:
Chemistry And Materials Science,
Inorganic And Nuclear Chemistry
Keywords:
Mononuclear Coordination Compound; Aromatic π-stacking; DFT; QTAIM; NCI
Online: 11 March 2024 (10:10:00 CET)
ARTICLE
|
doi:10.20944/preprints202404.1039.v1
Subject:
Chemistry And Materials Science,
Inorganic And Nuclear Chemistry
Keywords:
metal-organic compounds; supramolecular dimer; self-association; DFT; QTAIM; MEP
Online: 16 April 2024 (10:54:52 CEST)
ARTICLE
|
doi:10.20944/preprints202407.0102.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
Coupled Cluster; geometry optimization; N-N bond fission; QTAIM analysis; electron structure
Online: 1 July 2024 (12:57:10 CEST)
ARTICLE
|
doi:10.20944/preprints202310.0008.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
Coupled Cluster; geometry optimization; N-N bond splitting; QTAIM analysis; electron structure
Online: 1 October 2023 (08:18:21 CEST)
ARTICLE
|
doi:10.20944/preprints202104.0768.v1
Subject:
Chemistry And Materials Science,
Analytical Chemistry
Keywords:
ab initio calculations; quantum theory of atoms-in-molecules (QTAIM); bromide; structures
Online: 29 April 2021 (08:22:58 CEST)
ARTICLE
|
doi:10.20944/preprints202408.1099.v1
Subject:
Chemistry And Materials Science,
Inorganic And Nuclear Chemistry
Keywords:
multicomponent Ni(II); dual enclathration; C‒H⋯π (chelate ring); DFT; combined QTAIM/NCI plot analysis
Online: 15 August 2024 (08:55:46 CEST)
ARTICLE
|
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)