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

The reaction force constant: an indicator of the synchronicity in double proton transfer reactions

(2012) Diana Yepes et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Characterizing the Mechanism of the Double Proton Transfer in the Formamide Dimer

(2011) Jacqueline C. Hargis et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The Mechanism of H2Activation by (Amino)Carbenes

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

Modeling the interactions between peptide functions and Sr2+: formamide–Sr2+ reactions in the gas phase

(2011) Ane Eizaguirre 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

Density-based energy decomposition analysis for intermolecular interactions with variationally determined intermediate state energies

(2009) Qin Wu 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

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

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