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Bárbara Andrea Herrera Pisani

Profesor Asociado

PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE

Santiago, Chile

Líneas de Investigación


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

Educación

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

Experiencia Profesional

  •   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

Formación de Capital Humano


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.


Difusión y Transferencia


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



 

Article (42)

Mechanistic Insight toward Understanding the Role of Charge in Thiourea Organocatalysis
On the nature of the interaction of copper hydride and halide with substituted ethylene and acetylene
Theoretical Study of the Mechanism of Catalytic Enanteoselective N-H and O-H Insertion Reactions
Reaction Mechanism of Li and Mg Carbenoid Cyclopropanations: Metal-pi and sigma Interactions
Theoretical study of C-arylations with aryl halides to determine the reaction mechanism, the effect of substituents and heteroatoms
An extension of the Marcus equation: the Marcus potential energy function
Reaction Electronic Flux Perspective on the Mechanism of the Zimmerman Di-pi-methane Rearrangement
Study of antiradical mechanisms with dihydroxybenzenes using reaction force and reaction electronic flux
Effect of beryllium bonds on the keto–enol tautomerism of formamide derivatives: a subtle basicity–acidity balance
Reaction electronic flux and its role in DNA intramolecular proton transfer
Role of water in intramolecular proton transfer reactions of formamide and thioformamide
The role of water in intramolecular proton transfer reactions of formamide and thioformamide
Atomic decomposition of conceptual DFT descriptors: application to proton transfer reactions
Extending the halogen-bonded supramolecular synthon concept to 1,3,4-oxadiazole derivatives
Insights into the chemical meanings of the reaction electronic flux
New insights into the gas-phase unimolecular fragmentations of [Cysteine-Ca](2+) complexes
The mechanism of chemisorption of hydrogen atom on graphene: Insights from the reaction force and reaction electronic flux
The mechanism of Menshutkin reaction in gas and solvent phases from the perspective of reaction electronic flux
Using the reaction force and the reaction electronic flux on the proton transfer of formamide derived systems
Influence of the monoclinic and tetragonal zirconia phases on the water gas shift reaction. A theoretical study
A Relation between Different Scales of Electrophilicity: Are the Scales Consistent Along a Chemical Reaction?
A Relation between Different Scales of Electrophilicity: Are the Scales Consistent Along a Chemical Reaction?
Applying Sanderson rules to the formation reaction of hydrogen-bonded dimers
Elucidating the Catalytic Role of Mg(II) in the Intramolecular Proton Transfer Reaction in Thymine
Elucidating the Catalytic Role of Mg(II) in the Intramolecular Proton Transfer Reaction in Thymine
Study of ring influence and electronic response to proton transfer reactions. Reaction electronic flux analysis
The mechanism of methanol decomposition by CuO. A theoretical study based on the reaction force and reaction electronic flux analysis
The reaction electronic flux in chemical reactions
The impact of Cu atoms on the reactivity of ZrO2 oligomers
Characterization of the reactive conformations of protonated histamine through the reaction force analysis and the dual descriptor of chemical reactivity
Phenolysis and benzenethiolysis reactions of carbonyl and thiocarbonyl compounds from the perspective of the HSAB principle
Structure and medium effects on the photochemical behavior of nonfluorinated quinolone antibiotics
The electronic flux in chemical reactions. Insights on the mechanism of the Maillard reaction
The role of reaction force and chemical potential in characterizing the mechanism of double proton transfer in the adenine-uracil complex
Cubane oligomers: A density functional theory study
Link between reaction force and DFT reactivity descriptors
On the mechanism of hydrogen transfer in the HSCH(O) reversible arrow (S)CHOH and HSNO reversible arrow SNOH reactions
The reaction force: Three key points along an intrinsic reaction coordinate
Conformational effects on glycine ionization energies and Dyson orbitals
The role of the reaction force to characterize local specific interactions that activate the intramolecular proton transfers in DNA basis
Theoretical study of the HXNY -> XNYH (X,Y = O,S) intramolecular proton transfer reactions
Theoretical study of the internal rotation of cubylcubane and cubylcubane difluoride

Abstract (1)

Link between reaction force and DFT reactivity descriptors

ConferencePaper (1)

The electronic flux in chemical reactions. Insights on the mechanism of the Maillard reaction

Proyecto (17)

NEWLY PIPERAZINONE DERIVATIVES WITH ANTITHROMBOTIC AND ANTI-INFLAMATORY PROPERTIES: ENVIRONMENTALLY-FRIENDLY SYNTHESIS, CHARACTERIZATION AND BIOLOGICAL EVALUATION
The Study of Carbenoid Reactions from the Reaction Force and the Reaction Electronic Flux Perspective
Núcleo Milenio de Procesos Químicos y Catálisis
Núcleo Milenio de Procesos Químicos y Catálisis
TOWARD A THEORY OF CHEMICAL REACTIONS AND REACTION DYNAMICS.
TOWARD A THEORY OF CHEMICAL REACTIONS AND REACTION DYNAMICS.
MECHANISTIC ASPECTS OF PROTON TRANSFER REACTIONS WITH APPLICATIONS TO BIOMOLECULES AND MATERIALS SCIENCE
MECHANISTIC ASPECTS OF PROTON TRANSFER REACTIONS WITH APPLICATIONS TO BIOMOLECULES AND MATERIALS SCIENCE.
Mecanismo de reacciones químicas mediante el uso de DFT conceptual
Mecanismo de reacciones químicas mediante el uso de DFT conceptual
USING THE REACTION ELECTRONIC FLUX DESCRIPTOR TO CHARACTERIZE THE MECHANISM OF CHEMICAL REACTIONS
THEORETICAL STUDY OF TRANSITION METAL-OXIDE CATALYSTS=> SURFACE-ADSORBATE INTERACTIONS AND CATALYTIC REACTION MECHANISMS.
THEORETICAL STUDY OF TRANSITION METAL­OXIDE CATALYSTS: SURFACE­ADSORBATE INTERACTIONS AND CATALYTIC REACTION MECHANISMS.
Estudio de Reacciones Químicas en Química Biológica y Química Ambiental
Estudio Teórico en Bases del ADN; Determinación de Estructuras y Reactividad
Propiedades Moleculares de las Transferencias Protónicas en sistemas del tipo HXNX (X=O,S)
USING THE REACTION ELECTRONIC FLUX DESCRIPTOR TO CHARACTERIZE THE MECHANISM OF CHEMICAL REACTIONS
46
Bárbara Herrera

Profesor Asociado

PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE

Santiago, Chile

28
Alejandro Toro

PROFESOR TITULAR

Química Física

PONTIFICIA UNIVERSIDAD CATOLICA DE CHILE

Santiago, Chile

5
Rocío Durán

Investigadora Asistente

Universidad de Talca

Talca, Chile

5
Maria Soledad Gutiérrez

Profesor Asociado

Química-Física

PONTIFICIA UNIVERSIDAD CATOLICA DE CHILE

Santiago, Chile

5
Francisco Gracia

Associate Professor

Departament of Chemical Engineering, Biotechnology and Materials

UNIVERSIDAD DE CHILE

Santiago, Chile

4
Paulo Araya

Full Professor

Ingeniería Química y Biotecnología

FAC. DE CS. FÍSICAS Y MATEMÁTICAS- UNIVERSIDAD DE CHILE

Santiago, Chile

2
Paulina Pavez

Associate Professor

Physical Chemistry

PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE

Santiago, Chile

2
Patricia Perez

Full Professor

Ciencias Químicas

UNIVERSIDAD ANDRÉS BELLO

Santiago, Chile

2
Diego Cortés

Académico No Regular

Programa Institucional de Fomento a la Investigación, Desarrollo e Innovación

Universidad Tecnológica Metropolitana

Santiago, Chile

1
Claudio Jimenez

Associate Professor

Organic Chemistry

UNIVERSIDAD DE CONCEPCIÓN, FACULTAD DE CIENCIAS QUÍMICAS

Concepción, Chile

1
Nery Villegas

Profesor Asistente

Universidad de Concepción

Universidad de Concepción

Concepción, Chile

1
EDUARDO CHAMORRO

Director CENTRO DE QUIMICA TEÓRICA & COMPUTACIONAL (CQT&C)

Departamento de Ciencias Químicas

UNIVERSIDAD ANDRES BELLO

Santiago, Chile

1
Paulina Hidalgo

Assistant Professor

Organic Chemistry

UNIVERSIDAD DE CONCEPION

Concepcion, Chile

1
Fernando Lund

Profesor Titular

Physics

UNIVERSIDAD DE CHILE

Santiago, Chile

1
Maria Encinas

Full Professor

Enviroment Science

UNIVERSIDAD DE SANTIAGO DE CHILE

Santiago, Chile

1
José Santos

Professor

Chemistry

PONTIFICIA UNIVERSIDAD CATOLICA DE CHILE

Santiago, Chile

1
Ricardo Matute

Associate Professor

Centro Integrativo de Biología y Química Aplicada (CIBQA)

Universidad Bernardo O'Higgins

Santiago , Chile

1
María Cerón

Profesor Asistente

Facultad de Ingeniería

Universidad Finis Terrae

Santiago, Chile

1
Flavia Zacconi

Associate Professor

Organic Chemistry

Pontificia Universidad Católica de Chile

Santiago, Chile

1
Miguel Kiwi

Full Professor

Physics

FACULTAD DE CIENCIAS, UNIVERSIDAD DE CHILE

Santiago, Chile

1
Pablo Jaque

Profesor Asociado

Química Orgánica y Fisicoquímica

Universidad de Chile

Santiago, Chile

1
Esteban Vohringer-Martinez

Profesor Asociado

Físico-Química

FACULTAD DE CIENCIAS QUÍMICAS

Concepción, Chile