An orbital localization criterion based on the topological analysis of the electron localization function

Ofelia B. Oña; Diego R. Alcoba; William Tiznado; Alicia Torre; Luis Lain

doi:10.1002/qua.24332

An orbital localization criterion based on the topological analysis of the electron localization function

International Journal of Quantum Chemistry ◽

10.1002/qua.24332 ◽

2012 ◽

Vol 113 (9) ◽

pp. 1401-1408 ◽

Cited By ~ 9

Author(s):

Ofelia B. Oña ◽

Diego R. Alcoba ◽

William Tiznado ◽

Alicia Torre ◽

Luis Lain

Keyword(s):

Topological Analysis ◽

Electron Localization Function ◽

Electron Localization ◽

Localization Function ◽

Localization Criterion

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An orbital localization criterion based on the topological analysis of the electron localization function at correlated level

International Journal of Quantum Chemistry ◽

10.1002/qua.25588 ◽

2018 ◽

Vol 118 (14) ◽

pp. e25588 ◽

Cited By ~ 1

Author(s):

Diego R. Alcoba ◽

Ofelia B. Oña ◽

Alicia Torre ◽

Luis Lain ◽

William Tiznado

Keyword(s):

Topological Analysis ◽

Electron Localization Function ◽

Electron Localization ◽

Localization Function ◽

Localization Criterion

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Topological Analysis of the Electron Localization Function (ELF) Applied to the Electrophilic Aromatic Substitution

The Journal of Physical Chemistry A ◽

10.1021/jp992783k ◽

2000 ◽

Vol 104 (4) ◽

pp. 852-858 ◽

Cited By ~ 67

Author(s):

Franck Fuster ◽

Alain Sevin ◽

Bernard Silvi

Keyword(s):

Topological Analysis ◽

Electron Localization Function ◽

Electrophilic Aromatic Substitution ◽

Electron Localization ◽

Aromatic Substitution ◽

Localization Function

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Chemical Bonds in Minerals: Topological Analysis of the Electron Localization Function

Mineralogical Magazine ◽

10.1180/minmag.1994.58a.2.174 ◽

1994 ◽

Vol 58A (2) ◽

pp. 842-843 ◽

Cited By ~ 7

Author(s):

B. Silvi

Keyword(s):

Topological Analysis ◽

Electron Localization Function ◽

Electron Localization ◽

Chemical Bonds ◽

Localization Function

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Orbital Localization Criterion as a Complementary Tool in the Bonding Analysis by Means of Electron Localization Function: Study of the Sin(BH)5-n2- (n = 0–5) Clusters

The Journal of Physical Chemistry A ◽

10.1021/jp4081228 ◽

2013 ◽

Vol 117 (48) ◽

pp. 12953-12958 ◽

Cited By ~ 7

Author(s):

Ofelia B. Oña ◽

Diego R. Alcoba ◽

Alicia Torre ◽

Luis Lain ◽

Juan J. Torres-Vega ◽

...

Keyword(s):

Electron Localization Function ◽

Electron Localization ◽

Bonding Analysis ◽

Localization Function ◽

Function Study ◽

Localization Criterion

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Protocovalent N–O bonding in methyl nitrite (CH3ONO) and ethyl nitrite (C2H5ONO). Topological analysis of the electron localization function (ELF) and electron localizability indicator (ELI-D) functions

Chemical Physics Letters ◽

10.1016/j.cplett.2010.05.054 ◽

2010 ◽

Vol 493 (4-6) ◽

pp. 392-398 ◽

Cited By ~ 7

Author(s):

Slawomir Berski ◽

Zdzislaw Latajka ◽

Agnieszka J. Gordon

Keyword(s):

Topological Analysis ◽

Electron Localization Function ◽

Electron Localization ◽

Methyl Nitrite ◽

Localization Function ◽

Ethyl Nitrite

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The electronic structure of molecules with the BF and BCl bond in light of the topological analysis of electron localization function: Possibility of multiple bonds?

International Journal of Quantum Chemistry ◽

10.1002/qua.25781 ◽

2018 ◽

Vol 118 (24) ◽

pp. e25781 ◽

Cited By ~ 1

Author(s):

Grzegorz Mierzwa ◽

Agnieszka J. Gordon ◽

Slawomir Berski

Keyword(s):

Electronic Structure ◽

Topological Analysis ◽

Electron Localization Function ◽

Electron Localization ◽

Multiple Bonds ◽

Localization Function ◽

Structure Of Molecules

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Topological Analysis of the Electron Localization Function: A Help for Understanding the Complex Structure of Cryolitic Melts

Journal of The Electrochemical Society ◽

10.1149/1.1391910 ◽

1999 ◽

Vol 146 (6) ◽

pp. 2180-2183 ◽

Cited By ~ 9

Author(s):

Laurent Joubert ◽

Gérard Picard ◽

Bernard Silvi ◽

Franck Fuster

Keyword(s):

Topological Analysis ◽

Complex Structure ◽

Electron Localization Function ◽

Electron Localization ◽

Localization Function

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A theoretical study of the bonding in NO, (NO)2, (NO)2−and (NO)22−using a topological analysis of the electron localization function

Physical Chemistry Chemical Physics ◽

10.1039/b401310g ◽

2004 ◽

Vol 6 (13) ◽

pp. 3228-3234 ◽

Cited By ~ 10

Author(s):

Franck Fuster ◽

Christine Dézarnaud-Dandine ◽

Hilaire Chevreau ◽

Alain Sevin

Keyword(s):

Theoretical Study ◽

Topological Analysis ◽

Electron Localization Function ◽

Electron Localization ◽

Localization Function

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An Aromaticity Scale Based on the Topological Analysis of the Electron Localization Function Including σ and π Contributions

Journal of Chemical Theory and Computation ◽

10.1021/ct0499276 ◽

2004 ◽

Vol 1 (1) ◽

pp. 83-86 ◽

Cited By ~ 92

Author(s):

Juan C. Santos ◽

Juan Andres ◽

Arie Aizman ◽

Patricio Fuentealba

Keyword(s):

Topological Analysis ◽

Electron Localization Function ◽

Electron Localization ◽

Localization Function

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Molecular mechanism of hydrogen release reactions: Topological analysis using the electron localization function

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2007.01.028 ◽

2007 ◽

Vol 811 (1-3) ◽

pp. 77-89 ◽

Cited By ~ 7

Author(s):

G. Gopakumar ◽

Vinh Son Nguyen ◽

Minh Tho Nguyen

Keyword(s):

Molecular Mechanism ◽

Topological Analysis ◽

Electron Localization Function ◽

Hydrogen Release ◽

Electron Localization ◽

Localization Function

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