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Bárbara Andrea Herrera Pisani

Profesor Asociado

PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE

Santiago, Chile

Química Teórica y Computacional; Estudio Teórico de Reactividad Química; Quimica Teórica y Computacional; Mecanismos de Reacción; Fisico Química

Quimico, PONTIFICIA UNIVERSIDAD CATOLICA DE CHILE. Chile, 2000
Ciencias, mención Química, PONTIFICIA UNIVERSIDAD CATOLICA DE CHILE. Chile, 2000

Profesor Asistente Full Time

Pontificia Universidad Católica de Chile

Santiago, Chile

2008 - 2015
Profesor Asociado Full Time

Pontificia Universidad Católica de Chile

Santiago, Chile

2015 - A la fecha

Tesis De Postgrado:

2015-2019 Srta Rocío Durán Guajardo, Tesis de Doctorado en Química, PUC, en curso.

2010-2015 Dr. Ricardo Jesus Inostroza Rivera, Doctorado en Química, PUC. Chile.

Dirección de Tesis de Pregrado:

2019 Sr. Julio Espinoza Montalbán, Tesis de Licenciatura en Química, PUC.

2019 Sr. Daniel Villablanca Silva, Tesis de Licenciatura en Química, PUC.

2014-2014 Srta Rocío Durán Guajardo, Tesis de Licenciatura en Química, PUC.

2013-2015 Srta. Valentina Gandolfo, Licenciatura en Química, PUC. Chile. En curso.

2009-2010 Sr. Ricardo Jesus Inostroza Rivera, Licenciatura en Química, PUC. Chile.

Explora CONICYT 2016 "Nucleo CPC- CPC Arcade"
Congreso del Futuro- Feria Futuros Congresistas "Nucleo CPC- Arcade"
Explora CONICYT 2015 "Nucleo CPC- Cazadores de partículas Cósmicas"
Colaborador del colectivo de divulgación científica etilmercurio; www.etilmercurio.com


Mechanistic Insight toward Understanding the Role of Charge in Thiourea Organocatalysis Smajlagic I.; Guest M. Article ISI SCOPUS JOURNAL OF ORGANIC CHEMISTRY (2020)
On the nature of the interaction of copper hydride and halide with substituted ethylene and acetylene Arslancan S. Article ISI SCOPUS JOURNAL OF MOLECULAR MODELING (2020)
Theoretical Study of the Mechanism of Catalytic Enanteoselective N-H and O-H Insertion Reactions Article ISI SCOPUS JOURNAL OF PHYSICAL CHEMISTRY A (2020)
Reaction Mechanism of Li and Mg Carbenoid Cyclopropanations: Metal-pi and sigma Interactions Villablanca D. Article ISI SCOPUS ACS OMEGA (2019)
Theoretical study of C-arylations with aryl halides to determine the reaction mechanism, the effect of substituents and heteroatoms NÃºÃ±ez-Navarro N.; Zacconi, F.C. Article ISI SCOPUS PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2019)
An extension of the Marcus equation: the Marcus potential energy function Article ISI SCOPUS JOURNAL OF MOLECULAR MODELING (2018)
Reaction Electronic Flux Perspective on the Mechanism of the Zimmerman Di-pi-methane Rearrangement Perez, Patricia; Chamorro, Eduardo; Herrera, Bárbara Article ISI SCOPUS JOURNAL OF ORGANIC CHEMISTRY (2018)
Study of antiradical mechanisms with dihydroxybenzenes using reaction force and reaction electronic flux Ortega-Moo, Cristina; Gutierrez-Oliva, Soledad Article ISI SCOPUS PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)
Effect of beryllium bonds on the keto-enol tautomerism of formamide derivatives: a subtle basicity-acidity balance Vallejos M.M.; Herrera, B.; Mó O.; Yañez M. Article ISI SCOPUS THEORETICAL CHEMISTRY ACCOUNTS (2016)
Reaction electronic flux and its role in DNA intramolecular proton transfer Durán, Rocío; Vöhringer-Martinez, Esteban; Toro-Labbé, Alejandro; Herrera, Bárbara Article JOURNAL OF MOLECULAR MODELING (2016)
Role of water in intramolecular proton transfer reactions of formamide and thioformamide Guzman-Angel, D; Inostroza-Rivera, R; Gutierrez-Oliva, S; Herrera, B.; Toro-Labbe, A Article ISI SCOPUS THEORETICAL CHEMISTRY ACCOUNTS (2016)
The role of water in intramolecular proton transfer reactions of formamide and thioformamide Guzman-Angel, D; Inostroza-Rivera, R; Gutierrez-Oliva, S; Herrera B.; Toro-Labbe, A Article THEORETICAL CHEMISTRY ACCOUNTS (2016)
Atomic decomposition of conceptual DFT descriptors: application to proton transfer reactions Inostroza-Rivera, R; Yahia-Ouahmed, M; Tognetti, V; Joubert, L; Herrera, B.; Toro-Labbe, A Article ISI SCOPUS Physical Chemistry Chemical Physics (2015)
Extending the halogen-bonded supramolecular synthon concept to 1,3,4-oxadiazole derivatives Hidalgo, P., I; Leal, S.; Herrera, B.; Pasán J. Article ISI SCOPUS CRYSTENGCOMM (2015)
Insights into the chemical meanings of the reaction electronic flux Morell C.; Tognetti, V; Bignon, E; Dumont, E; Hernandez-Haro, N; Herrera, B.; Grand A.; Gutierrez-Oliva, S; Joubert, L; Toro-Labbe, A; et al. Article ISI SCOPUS Theoretical Chemistry Accounts (2015)
New insights into the gas-phase unimolecular fragmentations of [Cysteine-Ca](2+) complexes Hurtado, M.; Mó O.; Yañez M.; Herrera, B.; Lamsabhi, A Article ISI SCOPUS COMPUTATIONAL AND THEORETICAL CHEMISTRY (2014)
The mechanism of chemisorption of hydrogen atom on graphene: Insights from the reaction force and reaction electronic flux Cortes-Arriagada, D; Gutierrez-Oliva, S; Herrera, B.; Soto K.; Toro-Labbe, A Article ISI SCOPUS JOURNAL OF CHEMICAL PHYSICS (2014)
The mechanism of Menshutkin reaction in gas and solvent phases from the perspective of reaction electronic flux Giri S.; Inostroza-Rivera, R; Herrera, B.; Nunez, AS; Lund F.; Toro-Labbe, A Article ISI SCOPUS JOURNAL OF MOLECULAR MODELING (2014)
Using the reaction force and the reaction electronic flux on the proton transfer of formamide derived systems Inostroza-Rivera, R; Herrera, B.; Toro-Labbe, A Article ISI SCOPUS PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)
Influence of the monoclinic and tetragonal zirconia phases on the water gas shift reaction. A theoretical study Ceron, ML; Herrera, B.; Araya, P; Gracia, F.; Toro-Labbe, A Article ISI SCOPUS Journal of Molecular Modeling (2013)
A Relation between Different Scales of Electrophilicity: Are the Scales Consistent Along a Chemical Reaction? Morell, C; Herrera B.; Gutierrez-Oliva S.; Ceron M.-L.; Grand, A; Toro-Labbe A. Article JOURNAL OF PHYSICAL CHEMISTRY A (2012)
A Relation between Different Scales of Electrophilicity: Are the Scales Consistent Along a Chemical Reaction? Morell C.; Herrera, B.; Gutierrez-Oliva, S; Grand A.; Toro-Labbe, A Article ISI SCOPUS Journal of Physical Chemistry A (2012)
Applying Sanderson rules to the formation reaction of hydrogen-bonded dimers Inostroza-Rivera, R; Herrera, B.; Toro-Labbe, A Article ISI SCOPUS Computational and Theoretical Chemistry (2012)
Elucidating the Catalytic Role of Mg(II) in the Intramolecular Proton Transfer Reaction in Thymine Vogt-Geisse, S; Gutierrez-Oliva, S; Herrera, B.; Toro-Labbe, A Article ISI SCOPUS Journal of the Mexican Chemical Society (2012)
Elucidating the Catalytic Role of Mg(II) in the Intramolecular Proton Transfer Reaction in Thymine Vogt-Geisse S.; Gutierrez-Oliva S.; Herrera B.; Toro-Labbe A. Article JOURNAL OF THE MEXICAN CHEMICAL SOCIETY (2012)
Study of ring influence and electronic response to proton transfer reactions. Reaction electronic flux analysis Herrera, B. Article ISI SCOPUS Journal of Molecular Modeling (2011)
The mechanism of methanol decomposition by CuO. A theoretical study based on the reaction force and reaction electronic flux analysis Ceron, ML; Herrera, B.; Araya, P; Gracia, F.; Toro-Labbe, A Article ISI SCOPUS Journal of Molecular Modeling (2011)
The reaction electronic flux in chemical reactions Ceron, ML; Echegaray, E; Gutierrez-Oliva, S; Herrera, B.; Toro-Labbe, A Article ISI SCOPUS Science China Chemistry (2011)
The impact of Cu atoms on the reactivity of ZrO2 oligomers Herrera, B.; Gracia, F.; Araya, P; Toro-Labbe, A Article ISI SCOPUS JOURNAL OF MOLECULAR MODELING (2009)
Characterization of the reactive conformations of protonated histamine through the reaction force analysis and the dual descriptor of chemical reactivity Correa, JV; Herrera, B.; Toro-Labbe, A Article ISI SCOPUS JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2007)
Phenolysis and benzenethiolysis reactions of carbonyl and thiocarbonyl compounds from the perspective of the HSAB principle Pavez P.; Herrera, B.; Castro, EA; Toro-Labbe, A Article ISI SCOPUS JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2007)
Structure and medium effects on the photochemical behavior of nonfluorinated quinolone antibiotics Pavez P.; Herrera, B.; Toro-Labbe, A; Encinas, MV Article ISI PHOTOCHEMISTRY AND PHOTOBIOLOGY (2007)
The electronic flux in chemical reactions. Insights on the mechanism of the Maillard reaction Flores, P; Gutierrez-Oliva S.; Herrera B.; Silva E.; Toro-Labbe A. Article THIRD ALGERIAN WORKSHOP ON ASTRONOMY AND ASTROPHYSICS (2007)
The role of reaction force and chemical potential in characterizing the mechanism of double proton transfer in the adenine-uracil complex Herrera, B.; Toro-Labbe, A Article ISI JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Cubane oligomers: A density functional theory study Herrera, B.; Valencia, F.; Romero, AH; Kiwi, M.; Ramirez R.; Toro-Labbe, A Article ISI SCOPUS JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2006)
Link between reaction force and DFT reactivity descriptors Gutierrez-Oliva S.; Herrera B.; Toro-Labbe A. Article ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY (2006)
On the mechanism of hydrogen transfer in the HSCH(O) reversible arrow (S)CHOH and HSNO reversible arrow SNOH reactions Gutierrrez-Oliva, S; Herrera, B.; Toro-Labbe, A; Chermette, H Article ISI JOURNAL OF PHYSICAL CHEMISTRY A (2005)
The reaction force: Three key points along an intrinsic reaction coordinate Politzer, P; Toro-Labbe, A; Gutierrez-Oliva, S; Herrera, B.; Jaque, P; Concha, MC; Murray, JS Article ISI SCOPUS Journal of Chemical Sciences (2005)
Conformational effects on glycine ionization energies and Dyson orbitals Herrera, B.; Dolgounitcheva, O; Zakrzewski, VG; Toro-Labbe, A; Ortiz, JV Article ISI JOURNAL OF PHYSICAL CHEMISTRY A (2004)
The role of the reaction force to characterize local specific interactions that activate the intramolecular proton transfers in DNA basis Herrera, B.; Toro-Labbe, A Article ISI SCOPUS JOURNAL OF CHEMICAL PHYSICS (2004)
Theoretical study of the HXNY -> XNYH (X,Y = O,S) intramolecular proton transfer reactions Herrera, B.; Toro-Labbe, A Article ISI SCOPUS JOURNAL OF PHYSICAL CHEMISTRY A (2004)
Theoretical study of the internal rotation of cubylcubane and cubylcubane difluoride Herrera, B.; Toro-Labbe, A Article ISI SCOPUS CHEMICAL PHYSICS LETTERS (2001)


Link between reaction force and DFT reactivity descriptors Gutierrez-Oliva, S; Herrera, B.; Toro-Labbe, A Abstract ISI ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY (2006)


The electronic flux in chemical reactions. Insights on the mechanism of the Maillard reaction Flores P.; Gutierrez-Oliva, S; Herrera, B.; Silva, E.; Toro-Labbe, A ConferencePaper ISI LATIN AMERICAN SCHOOL OF PHYSICS MARCOS MOSHINSKY (ELAF2017) - QUANTUM CORRELATIONS (2007)


NEWLY PIPERAZINONE DERIVATIVES WITH ANTITHROMBOTIC AND ANTI-INFLAMATORY PROPERTIES: ENVIRONMENTALLY-FRIENDLY SYNTHESIS, CHARACTERIZATION AND BIOLOGICAL EVALUATION Herrera, Bárbara Proyecto (2021)
The Study of Carbenoid Reactions from the Reaction Force and the Reaction Electronic Flux Perspective Proyecto (2017)
Núcleo Milenio de Procesos Químicos y Catálisis Proyecto (2014)
Núcleo Milenio de Procesos Químicos y Catálisis Iniciativa Científica Milenio (NC120082) Proyecto 2014-2016 Inv. Principal
TOWARD A THEORY OF CHEMICAL REACTIONS AND REACTION DYNAMICS. Proyecto (2013)
TOWARD A THEORY OF CHEMICAL REACTIONS AND REACTION DYNAMICS. FONDECYT (1130072) Proyecto 2013-2017 Coinvestigador(a)
MECHANISTIC ASPECTS OF PROTON TRANSFER REACTIONS WITH APPLICATIONS TO BIOMOLECULES AND MATERIALS SCIENCE Proyecto (2012)
MECHANISTIC ASPECTS OF PROTON TRANSFER REACTIONS WITH APPLICATIONS TO BIOMOLECULES AND MATERIALS SCIENCE. FONDECYT (1120093) Proyecto 2012-2016 Inv. Responsable
Mecanismo de reacciones químicas mediante el uso de DFT conceptual Proyecto (2011)
Mecanismo de reacciones químicas mediante el uso de DFT conceptual ECOS-CONICYT (C1E03) Proyecto 2011-2013 Coinvestigador(a)
USING THE REACTION ELECTRONIC FLUX DESCRIPTOR TO CHARACTERIZE THE MECHANISM OF CHEMICAL REACTIONS FONDECYT (1090460) Proyecto 2009-2013 Coinvestigador(a)
THEORETICAL STUDY OF TRANSITION METAL-OXIDE CATALYSTS=> SURFACE-ADSORBATE INTERACTIONS AND CATALYTIC REACTION MECHANISMS. FONDECYT (11080002) Proyecto 2008-2011 Inv. Responsable
THEORETICAL STUDY OF TRANSITION METALOXIDE CATALYSTS: SURFACEADSORBATE INTERACTIONS AND CATALYTIC REACTION MECHANISMS. Proyecto (2008)
Estudio de Reacciones Químicas en Química Biológica y Química Ambiental PBCT Inserción a la Academia (PBCT 8) Proyecto 2005-2008 Investigador(a)
Estudio Teórico en Bases del ADN; Determinación de Estructuras y Reactividad Apoyo a la Tesis Doctoral CONICYT (402144) Proyecto 2002-2004 Tesista
Propiedades Moleculares de las Transferencias Protónicas en sistemas del tipo HXNX (X=O,S) FONDECYT (1020534) Proyecto 2001-2001 Tesista
USING THE REACTION ELECTRONIC FLUX DESCRIPTOR TO CHARACTERIZE THE MECHANISM OF CHEMICAL REACTIONS Proyecto (0)