Symmetry-adapted reaction electronic flux in cycloaddition reactions

Chemical potential and reaction electronic flux in symmetry controlled reactions

(2016) Stefan Vogt-Geisse et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Why Is the Spontaneous Deprotonation of [Cu(uracil)2]2+Complexes Accompanied by Enolization of the System?

(2015) Oriana Brea et al.   CHEMPHYSCHEM

Effects of the ionization in the tautomerism of uracil: A reaction electronic flux perspective

(2015) Al Mokhtar Lamsabhi et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Catalytic Mechanism of H2 Activation by a Carbenoid Aluminum Complex

(2015) Nery Villegas-Escobar et al.   Journal of Physical Chemistry C

A detailed analysis of the mechanism of a carbocationic triple shift rearrangement

(2015) Daniela E. Ortega et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Insights into the chemical meanings of the reaction electronic flux

(2015) Christophe Morell et al.   THEORETICAL CHEMISTRY ACCOUNTS

The mechanism of chemisorption of hydrogen atom on graphene: Insights from the reaction force and reaction electronic flux

(2014) Diego Cortés-Arriagada et al.   JOURNAL OF CHEMICAL PHYSICS

Using the reaction force and the reaction electronic flux on the proton transfer of formamide derived systems

(2014) Ricardo Inostroza-Rivera et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A new C–C bond formation model based on the quantum chemical topology of electron density

(2014) Luis R. Domingo   RSC Advances

Electronic activity in chelotropic and cycloaddition reactions

(2012) José V. Correa et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

The Mechanism of H2Activation by (Amino)Carbenes

(2011) Fernanda Duarte et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The reaction electronic flux in chemical reactions

(2011) María Luisa Cerón et al.   Science China-Chemistry

Understanding the mechanism of non-polar Diels–Alder reactions. A comparative ELF analysis of concerted and stepwise diradical mechanisms

(2010) Luis R. Domingo et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

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 mechanism of double proton transfer in dimers of uracil and 2-thiouracil-The reaction force perspective

(2008) Al Mokhtar Lamsabhi et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

The reaction force. A scalar property to characterize reaction mechanisms

(2008) Jorge Martínez et al.   JOURNAL OF MATHEMATICAL CHEMISTRY

The reaction force and the transition region of a reaction

(2008) Alejandro Toro-Labbé 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