Results 11 to 20 of about 223,340 (161)

Is It Conjugated or Not? The Theoretical and Experimental Electron Density Map of Bonding in p-CH₃CH₂COC₆H₄-C≡C-C≡C-p-C₆H₄COCH₃CH₂

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, Sławomir Berski, Nurbey Gulia, Karolina Osowska, Tadeusz Lis, Sławomir Szafert   +5 more
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Electron Localization Function as Information Measure

The Journal of Physical Chemistry A, 2005
The conditional two-electron probability function, which defines the electron localization function (ELF) of Becke and Edgecombe in the Kohn-Sham theory, is interpreted as the nonadditive (interorbital) Fisher information contained in the electron distribution.
Nalewajski, Roman, Köster, Andreas M., Escalante, Sigfrido   +2 more
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How Far Can One Push the Noble Gases Towards Bonding?: A Personal Account

Molecules, 2019
Noble gases (Ngs) are the least reactive elements in the periodic table towards chemical bond formation when compared with other elements because of their completely filled valence electronic configuration.
Ranajit Saha, Gourhari Jana, Sudip Pan, Gabriel Merino, Pratim Kumar Chattaraj   +4 more
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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, Victor Polo, Julia Contreras-García   +2 more
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Optical response, lithiation and charge transfer in Sn-based 211 MAX phases with electron localization function

Journal of Materials Research and Technology, 2022
In this study, optical response, lithiation and charge transfer in existing M2SnC MAX phases with electron localization function (ELF) were investigated for the first time using the density functional theory (DFT).
M.A. Hadi, N. Kelaidis, P.P. Filippatos, S.-R.G. Christopoulos, A. Chroneos, S.H. Naqib, A.K.M.A. Islam   +6 more
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Electron Localization Function as a Measure of Electron Delocalization and Aromaticity

Current Organic Chemistry, 2011
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Fuentealba Rosas, Patricio, Santos, Juan C.   +1 more
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Combining Extrapolated Electron Localization Functions and Berlin’s Binding Functions for the Prediction of Dissociative Electron Attachment

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, Jagau, Thomas-C., De Proft, Frank   +2 more
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Bonding Analysis of Compounds with Unusual Coordination of Carbon: Proposed Symmetric Systems with Six-Coordinate Carbon

Molecules, 2020
The possibility of carbon tetravalence in geometries other than tetrahedral and of carbon hypervalence has been taken seriously since the 1970s. Computational modeling and subsequent experimental validation have established the existence of molecules ...
Carl Trindle, Zikri Altun, Erdi Ata Bleda   +2 more
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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, Marques, Miguel A. L., Gross, Eberhard K. U.   +2 more
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Approaching Disordered Quantum Dot Systems by Complex Networks with Spatial and Physical-Based Constraints

Nanomaterials, 2021
This paper focuses on modeling a disordered system of quantum dots (QDs) by using complex networks with spatial and physical-based constraints. The first constraint is that, although QDs (=nodes) are randomly distributed in a metric space, they have to ...
Lucas Cuadra, José Carlos Nieto-Borge
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