Complementarity of reaction force and electron localization function analyses of asynchronicity in bond formation in Diels–Alder reactions

Electron Localization ◽

Reaction force and electron localization function analysis of the metal chelation process in Mg(II)–thymine complex

Chemical Physics Letters ◽

10.1016/j.cplett.2007.02.007 ◽

2007 ◽

Vol 438 (1-3) ◽

pp. 93-98 ◽

Cited By ~ 27

Author(s):

Elizabeth Rincón ◽

Alejandro Toro-Labbé

Keyword(s):

Function Analysis ◽

Reaction Force ◽

Electron Localization ◽

Metal Chelation ◽

Electronic fluxes during diels-alder reactions involving 1,2-benzoquinones: mechanistic insights from the analysis of electron localization function and catastrophe theory

Journal of Computational Chemistry ◽

10.1002/jcc.23085 ◽

2012 ◽

Vol 33 (30) ◽

pp. 2400-2411 ◽

Cited By ~ 19

Author(s):

Patricio González-Navarrete ◽

Luis R. Domingo ◽

Juan Andrés ◽

Slawomir Berski ◽

Bernard Silvi

Keyword(s):

Catastrophe Theory ◽

Diels Alder ◽

Electron Localization ◽

The Joint Use of Catastrophe Theory and Electron Localization Function to Characterize Molecular Mechanisms. A Density Functional Study of the Diels−Alder Reaction between Ethylene and 1,3-Butadiene

The Journal of Physical Chemistry A ◽

10.1021/jp030272z ◽

2003 ◽

Vol 107 (31) ◽

pp. 6014-6024 ◽

Cited By ~ 107

Author(s):

Slawomir Berski ◽

Juan Andrés ◽

Bernard Silvi ◽

Luis R. Domingo

Keyword(s):

Catastrophe Theory ◽

Density Functional ◽

Molecular Mechanisms ◽

Alder Reaction ◽

Diels Alder ◽

Functional Study ◽

Electron Localization ◽

Localization Function ◽

Diels Alder Reaction

Electron localization function implementation in the exact muffin-tin orbitals method

Physical Review B ◽

10.1103/physrevb.103.035118 ◽

2021 ◽

Vol 103 (3) ◽

Author(s):

H. Levämäki ◽

L. Vitos

Keyword(s):

Electron Localization ◽

On the Importance of Clar Structures of Polybenzenoid Hydrocarbons as Revealed by the π-Contribution to the Electron Localization Function

Symmetry ◽

10.3390/sym2031653 ◽

2010 ◽

Vol 2 (3) ◽

pp. 1653-1682 ◽

Cited By ~ 28

Author(s):

Jun Zhu ◽

Christian Dahlstrand ◽

Joshua R. Smith ◽

Sébastien Villaume ◽

Henrik Ottosson

Keyword(s):

Electron Localization ◽

Localization Function ◽

Clar Structures

An Introduction to the Electron Localization Function

Chemical Reactivity Theory ◽

10.1201/9781420065442-24 ◽

2009 ◽

pp. 299-310

Keyword(s):

Electron Localization ◽

An Atoms in Molecules and Electron Localization Function Computational Study on the Molecular Structure of the 6-Tricyclo[3.2.1.02,4]octyl Cation

The Journal of Physical Chemistry A ◽

10.1021/jp012642u ◽

2001 ◽

Vol 105 (51) ◽

pp. 11515-11523 ◽

Cited By ~ 13

Author(s):

Nick Henry Werstiuk ◽

Yi-Gui Wang

Keyword(s):

Molecular Structure ◽

Computational Study ◽

Atoms In Molecules ◽

Electron Localization ◽

Triplet-State Aromaticity of 4nπ-Electron Monocycles: Analysis of Bifurcation in the π Contribution to the Electron Localization Function

ChemPhysChem ◽

10.1002/cphc.200700540 ◽

2008 ◽

Vol 9 (2) ◽

pp. 257-264 ◽

Cited By ~ 45

Author(s):

Sebastien Villaume ◽

Heather A. Fogarty ◽

Henrik Ottosson

Keyword(s):

Triplet State ◽

Electron Localization ◽

Electron localization function for two-dimensional systems

Physical Review B ◽

10.1103/physrevb.77.115108 ◽

2008 ◽

Vol 77 (11) ◽

Cited By ~ 14

Author(s):

E. Räsänen ◽

A. Castro ◽

E. K. U. Gross

Keyword(s):

Electron Localization ◽

Two Dimensional ◽

Bonding Analysis of Hydrogenated Lithium Clusters Using the Electron Localization Function

The Journal of Physical Chemistry A ◽

10.1021/jp012004b ◽

2001 ◽

Vol 105 (51) ◽

pp. 11531-11533 ◽

Cited By ~ 30

Author(s):

P. Fuentealba ◽

A. Savin

Keyword(s):

Electron Localization ◽

Bonding Analysis ◽

Localization Function ◽

Lithium Clusters