Results 11 to 20 of about 1,054,616 (313)
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 i Gras, Eduard +3 more
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Airy-function electron localization in the oxide superlattices [PDF]
, 2004 Oxide superlattices and microstructures hold the promise for creating a new class of devices with unprecedented functionalities. Density-functional studies of the recently fabricated superlattices of lattice-matched perovskite titanates (SrTiO3)n/(LaTiO3)m reveal a classic wedge-shaped potential originating from the Coulomb potential of a charged sheet
Popovic, Zoran S. +1 more
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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
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Electron localization function implementation in the exact muffin-tin orbitals method
, 2021 We report implementation of the electron localization function (ELF) within the exact muffin-tin orbitals (EMTO) formalism.
H. Levamaki, L. Vitos
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Time-dependent electron localization function [PDF]
Physical Review A, 2005 In this article we present a generalization of the electron localization function (ELF) that can be used to analyze time-dependent processes. The time-dependent ELF allows the time-resolved observation of the formation, the modulation, and the breaking of chemical bonds, and can thus provide a visual understanding of complex reactions involving the ...
Burnus, Tobias +2 more
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Journal of Physics: Condensed Matter, 2020 To distinguish between chemical bonding and physical binding is usually simple. They differ, in the normal case, in both interaction strength (binding energy) and interaction length (structure). However, chemical bonding can be weak (e.g.
K. Koumpouras, J. Larsson
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Localizing electron density errors in density functional theory [PDF]
Physical Chemistry Chemical Physics, 2019 The accuracy of different density functional approximations is assessed through the use of quantum chemical topology on molecular electron densities.
Rubén Laplaza +2 more
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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
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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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Molecules, 2020 The electron density of p-CH3CH2COC6H4-C≡CC≡C-p-C6H4COCH3CH2 has been investigated on the basis of single-crystal X-ray diffraction data collected to high resolution at 100 K and from theoretical calculations.
Przemysław Starynowicz +5 more
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