Combining Extrapolated Electron Localization Functions and Berlin’s Binding Functions for the Prediction of Dissociative Electron Attachment [PDF]
The Journal of Chemical Physics, 2023 Computational study of electronic resonances is still a very challenging topic, with the phenomenon of dissociative electron attachment (DEA) being one of the multiple features worth investigating. Recently, we extended the charge stabilization method from energies to properties of conceptual density functional theory and applied this to metastable ...
Titeca, Charlotte +2 more
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Electron Localization Function as a Measure of Electron Delocalization and Aromaticity [PDF]
Current Organic Chemistry, 2011 15
Fuentealba Rosas, Patricio +1 more
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Application of the electron localization function to radical systems [PDF]
International Journal of Quantum Chemistry, 2003 AbstractAn application of the topological electron localization function (ELF) analysis to free radical systems is presented. A separation of the ELF function into its α‐spin and β‐spin contributions has been performed. Methyl and phenyl radicals, ortho‐, meta‐, and para‐benzyne biradicals, and their corresponding radical anions have been chosen with ...
Melin, Junia, Fuentealba Rosas, Patricio
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Time-dependent electron localization function [PDF]
, 2008 The electron localization function ELF, which is crafted to reveal chemical bonds and their properties, has been generalized to the time-dependent regime. This allows the time-resolved visualization of the formation, modulation and breaking of bonds and gives thus insight into the dynamics of excited electrons.
Burnus, Tobias
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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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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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The Electron Localization Problem Via a Local Functional Integral Approach
Modern Physics Letters B, 1998 We employ a path integral representation for the three-dimensional Schrödinger equation describing the motion of a quantum particle in a static random potential. Within a semi-classical approximation (pure phase wave function) and a one-loop order path integral evaluation, we obtain three-dimensional electron localization in the presence of static ...
L. C. Botelho +3 more
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How do electron localization functions describe π-electron delocalization?
Physical Chemistry Chemical Physics, 2011 Scalar fields provide an intuitive picture of chemical bonding. In particular, the electron localization function (ELF) has proven to be highly valuable in interpreting a broad range of bonding patterns. The discrimination between enhanced or reduced electron (de)localization within cyclic π-conjugated systems remains, however, challenging for ELF.
Steinmann, Stephan +2 more
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The nature of the T=T double bond (T = B, Al, Ga, In) in dialumene and its derivatives: topological study of the electron localization function (ELF). [PDF]
J Mol Model, 2019 The local electronic structure of the Al=Al bond was studied in dialumene and derivatives of dialumene in which the Al atoms were substituted by B, Ga, or In atoms.
Michalski M, Gordon AJ, Berski S.
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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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