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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Meaning and Functional Form of the Electron Localization Function [PDF]
Wuli Huaxue Xuebao/ 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
exaly +2 more sources
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
doaj +1 more source
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
doaj +1 more source
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
doaj +1 more source
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
doaj +1 more source
Energetics of Electron Pairs in Electrophilic Aromatic Substitutions
Molecules, 2021 The interacting quantum atoms approach (IQA) as applied to the electron-pair exhaustive partition of real space induced by the electron localization function (ELF) is used to examine candidate energetic descriptors to rationalize substituent effects in ...
Julen Munárriz +3 more
doaj +1 more source
Electron localization function at the correlated level [PDF]
The Journal of Chemical Physics, 2006 The electron localization function (ELF) has been proven so far a valuable tool to determine the location of electron pairs. Because of that, the ELF has been widely used to understand the nature of the chemical bonding and to discuss the mechanism of chemical reactions. Up to now, most applications of the ELF have been performed with monodeterminantal
Matito, Eduard +3 more
openaire +3 more sources
Role of electron localization in density functionals [PDF]
Physical Review B, 2014 We introduce a new functional for simulating ground-state and time-dependent electronic systems within density-functional theory. The functional combines an expression for the exact Kohn-Sham (KS) potential in the limit of complete electron localization with a measure of the actual localization.
Hodgson, M. J. P. +3 more
openaire +2 more sources
Localization and Delocalization in Solids from Electron Distribution Functions
Journal of Chemical Theory and Computation, 2022 The extent of electron localization and delocalization in molecular and condensed phases has been the subject of intense scrutiny over the years. In Chemistry, where real, instead of momentum space viewpoints are many times closer to intuition, a plethora of localization descriptors exist, including a family of indices invariant under orbital ...
A. Gallo-Bueno +3 more
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