Insights into the chemical meanings of the reaction electronic flux

Atomic electronegativities in molecules

(2015) Vincent Tognetti et al.   CHEMICAL PHYSICS LETTERS

Reaction Electronic Flux as a Fluctuation of Relative Interatomic Electronic Populations

(2015) Jorge Ignacio Martı́nez-Araya et al.   Journal of Physical Chemistry C

Analyzing torquoselectivity in electrocyclic ring opening reactions of trans-3,4-dimethylcyclobutene and 3-formylcyclobutene through electronic structure principles

(2015) Alejandro Morales-Bayuelo et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Atomic decomposition of conceptual DFT descriptors: application to proton transfer reactions

(2015) Ricardo Inostroza-Rivera et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electron density Laplacian and halogen bonds

(2015) Vincent Tognetti et al.   THEORETICAL CHEMISTRY ACCOUNTS

Variation of the electronic dipole polarizability on the reaction path

(2013) Mateusz Jędrzejewski et al.   JOURNAL OF MOLECULAR MODELING

On the Validity of the Maximum Hardness Principle and the Minimum Electrophilicity Principle during Chemical Reactions

(2013) Sudip Pan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A Relation between Different Scales of Electrophilicity: Are the Scales Consistent Along a Chemical Reaction?

(2012) Christophe Morell et al.   JOURNAL OF PHYSICAL CHEMISTRY A

σ-Holes

(2012) Timothy Clark   Wiley Interdisciplinary Reviews-Computational Molecular Science

The influence of density functional approximations on the description of LiH+NH3→LiNH2+H2 reaction

(2011) Marie-Laure Bonnet et al.   CHEMICAL PHYSICS LETTERS

The mechanism of methanol decomposition by CuO. A theoretical study based on the reaction force and reaction electronic flux analysis

(2010) Maria Luisa Cerόn et al.   JOURNAL OF MOLECULAR MODELING

Is an elementary reaction step really elementary? Theoretical decomposition of asynchronous concerted mechanisms

(2010) Vanessa Labet et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The mechanism of the interstellar isomerization reaction HOC+→HCO+ catalyzed by H2: New Insights from the reaction electronic flux

(2009) Stefan Vogt-Geisse et al.   JOURNAL OF CHEMICAL PHYSICS

The reaction electronic flux: A new descriptor of the electronic activity taking place during a chemical reaction. Application to the characterization of the mechanism of the Schiff’s base formation in the Maillard reaction

(2009) Patricio Flores-Morales et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Distortion, Interaction, and Conceptual DFT Perspectives of MO4−Alkene (M = Os, Re, Tc, Mn) Cycloadditions

(2009) Daniel H. Ess   JOURNAL OF ORGANIC CHEMISTRY

Minimum electrophilicity principle: an analysis based upon the variation of both chemical potential and absolute hardness

(2009) Christophe Morell et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Reaction force constant and projected force constants of vibrational modes along the path of an intramolecular proton transfer reaction

(2008) Pablo Jaque et al.   CHEMICAL PHYSICS LETTERS

Beyond electronegativity and local hardness: Higher-order equalization criteria for determination of a ground-state electron density

(2008) Paul W. Ayers et al.   JOURNAL OF CHEMICAL PHYSICS

Local hardness equalization: Exploiting the ambiguity

(2008) Paul W. Ayers et al.   JOURNAL OF CHEMICAL PHYSICS

Initial Hardness Response and Hardness Profiles in the Study of Woodward–Hoffmann Rules for Electrocyclizations

(2008) F. De Proft et al.   Journal of Chemical Theory and Computation

The reaction force and the transition region of a reaction

(2008) Alejandro Toro-Labbé et al.   JOURNAL OF MOLECULAR MODELING

Expansion of the σ-hole concept

(2008) Jane S. Murray et al.   JOURNAL OF MOLECULAR MODELING

Reaction Electronic Flux: A New Concept To Get Insights into Reaction Mechanisms. Study of Model Symmetric Nucleophilic Substitutions

(2008) Eleonora Echegaray et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Theoretical Study of Cytosine Deamination from the Perspective of the Reaction Force Analysis

(2008) Vanessa Labet et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Analyzing Kullback–Leibler information profiles: an indication of their chemical relevance

(2008) Alex Borgoo et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Chemical reaction paths and calculus of variations

(2008) Wolfgang Quapp   THEORETICAL CHEMISTRY ACCOUNTS