Li and Na Adsorption on Graphene and Graphene Oxide Examined by Density Functional Theory, Quantum Theory of Atoms in Molecules, and Electron Localization Function [PDF]
Molecules, 2019 Adsorption of Li and Na on pristine and defective graphene and graphene oxide (GO) is studied using density functional theory (DFT) structural and electronic calculations, quantum theory of atoms in molecules (QTAIM), and electron localization function ...
Nicholas Dimakis +5 more
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The nature of multiple boron-nitrogen bonds studied using electron localization function (ELF), electron density (AIM), and natural bond orbital (NBO) methods. [PDF]
J Mol Model, 2020 Local nature of the boron-nitrogen (BN) bonding with different formal multiplicities (B≡N, B=N, B-N) have been investigated for 25 experimentally established organoboron molecules in both real and the Hilbert space, using topological analysis of electron
Mierzwa G, Gordon AJ, Berski S.
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Electron localization function from density components [PDF]
Journal of Computational Chemistry, 2016 This work addresses the decomposition of the Electron Localization Function (ELF) into partial density contributions using an appealing split of kinetic energy densities. Regarding the degree of the electron localization, the relationship between ELF and its usual spin‐polarized formula is discussed.
J. Pilmé
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Electron Localization Function for Noncollinear Spins [PDF]
Physical Review LettersUnderstanding of bonding is key to modelling materials and predicting properties thereof. A widely adopted indicator of bonds and atomic shells is the electron localization function (ELF). The building blocks of the ELF are also used in the construction of modern density functional approximations.
Jacques K. Desmarais +4 more
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Meaning and Functional Form of the Electron Localization Function [PDF]
Acta Physico-Chimica Sinica, 2011 The electron localization function (ELF) is an important tool to study electronic structure. In this article, the concept of electron localization is introduced and the overlap between the physical meaning and functional form of the ELF is discussed in detail from two points of view: electron pair density and kinetic energy density.
LU Tian, CHEN Fei-Wu
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The Journal of Chemical Physics, 2014 We have previously proposed that further improved functionals for density functional theory can be constructed based on the Armiento-Mattsson subsystem functional scheme if, in addition to the uniform electron gas and surface models used in the Armiento-Mattsson 2005 functional, a model for the strongly confined electron gas is also added.
Hao, Feng +2 more
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Unveiling the regioselective synthesis of antiviral 5-isoxazol-5-yl-2´-deoxyuridines from the perspective of a molecular electron density theory [PDF]
Journal of the Serbian Chemical Society, 2022 The regioselective synthesis of a potent antiviral sugar nucleoside isoxazole analogue in the [3+2] cycloaddition (32CA) reaction of acetonitrile- -N-oxide (ANO) and acetyl-protected 5-ethynyl-2’-deoxyuridine (EDU) has been studied at the MPWB1K/6-311G(d,
Acharjee Nivedita +2 more
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Understanding the regio-and diastereoselective synthesis of a potent antinociceptive isoxazolidine from C-(pyridin-3-yl)-N-phenylnitrone in the light of molecular electron density theory [PDF]
Journal of the Serbian Chemical Society, 2020 [3+2] cycloaddition reaction of C-(pyridin-3-yl)-N-phenylnitrone and 2-propen-1-ol yields stereochemically defined potent antinociceptive isoxazolidine derivative.
Acharjee Nivedita
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A possible trigger for a wave-function collapse
Frontiers in Physics, 2022 The measurement problem is usually analysed with the quantum decoherence or wave-function collapse theory. Both theories seem to be equivalent with respect to experiments.
Michael Cordin
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Chemistry, 2021 The [3+2] cycloaddition (32CA) reactions of strongly nucleophilic norbornadiene (NBD), with simplest diazoalkane (DAA) and three DAAs of increased electrophilicity, have been studied within the Molecular Electron Density Theory (MEDT) at the MPWB1K/6 ...
Luis R. Domingo +2 more
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