List of works - Bárbara Herrera

A relation between different scales of electrophilicity: are the scales consistent along a chemical reaction?

scientific article published on 25 June 2012

An extension of the Marcus equation: the Marcus potential energy function.

scientific article published on 24 March 2018

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

scientific article published on 01 July 2015

Extending the halogen-bonded supramolecular synthon concept to 1,3,4-oxadiazole derivatives

Influence of the monoclinic and tetragonal zirconia phases on the water gas shift reaction. A theoretical study

scientific article published on 02 February 2013

Mechanistic Insight toward Understanding the Role of Charge in Thiourea Organocatalysis

scientific article published on 16 December 2019

On the mechanism of hydrogen transfer in the HSCH(O) <--> (S)CHOH and HSNO <--> SNOH reactions

scientific article published on 01 March 2005

Reaction Electronic Flux Perspective on the Mechanism of the Zimmerman Di-π-methane Rearrangement

scientific article published on 14 March 2018

Reaction Mechanism of Li and Mg Carbenoid Cyclopropanations: Metal-π and σ Interactions

scientific article published on 08 November 2019

Reaction electronic flux and its role in DNA intramolecular proton transfers.

scientific article published on 2 June 2016

Structure and medium effects on the photochemical behavior of nonfluorinated quinolone antibiotics.

scientific article published in May 2007

Study of antiradical mechanisms with dihydroxybenzenes using reaction force and reaction electronic flux

scientific article published on 01 June 2017

Study of ring influence and electronic response to proton transfer reactions. Reaction electronic flux analysis

scientific article published on 25 July 2010

The impact of Cu atoms on the reactivity of ZrO2 oligomers

scientific article published on 10 December 2008

The mechanism of Menshutkin reaction in gas and solvent phases from the perspective of reaction electronic flux

scientific article published on 19 August 2014

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

scientific article published on 01 October 2014

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

scientific article published on 19 October 2010

The role of reaction force and chemical potential in characterizing the mechanism of double proton transfer in the adenine-uracil complex

scientific article published on 13 June 2007

The role of the reaction force to characterize local specific interactions that activate the intramolecular proton transfers in DNA basis.

scientific article published in October 2004

Theoretical Study of the Mechanism of Catalytic Enanteoselective N-H and O-H Insertion Reactions

scientific article published on 19 December 2019

Theoretical study of C-arylations with aryl halides to determine the reaction mechanism, the effect of substituents and heteroatoms

scientific article published on 01 May 2019

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

scientific article published on 01 July 2014

List of works by Bárbara Herrera