PDI - Resultado de Búsqueda

César Camilo Barrales Martínez

Academic Researcher

Universidad de Talca

Talca, Chile

Química Teórica-Computacional; Diseño de catalizadores libre de metales para la activación de H2 e hidrogenación de CO2; Análisis de reactividad química y mecanismos de reacción mediante herramientas conceptuales

Chemistry, UNIVERSIDAD ANDRES BELLO. Chile, 2015
PhD in Chemistry, PONTIFICIA UNIVERSIDAD CATOLICA DE CHILE. Chile, 2019

Academic Researcher Full Time

UNIVERSIDAD DE TALCA

Ingeniería

Talca, Chile

2023 - At present
Investigador Postdoctoral Full Time

UNIVERSIDAD DE CHILE

Facultad de Ciencias Químicas y Farmacéuticas

Chile

2020 - 2023

Premio Alumni (Facultad de Ciencias Exactas)

UNIVERSIDAD ANDRES BELLO

Chile, 2022

Reconocimiento a la contribución significativa de exalumnos UNAB en sus distintos ámbitos de desempeño profesional.
Premio a la mejor presentación formato póster en el 44th International Congress of Theoretical Chemists of Latin Expression (QUITEL).

PONTIFICIA UNIVERSIDAD CATOLICA DE CHILE

Chile, 2018

Premio al mejor póster en el congreso internacional QUITEL-2018


Computational Study of the 1,3-Dipolar Cycloaddition between Criegee Intermediates and Linalool: Atmospheric Implications Durán, Rocío; Barrales-Martínez, César; Solorza, Jocelyn; Alzate-Morales, Jans Article ISI JOURNAL OF PHYSICAL CHEMISTRY A (2025)
Exploring the electronic and steric effects on the dimerization of intramolecular frustrated Lewis pairs: a comparison between aminoboranes and aminoalanes Illanes-Solis, Claudio; Caballero, Julio Article ISI DALTON TRANSACTIONS (2024)
Reaction force constant as a descriptor of the principle of non-perfect synchronization Barrales-Martínez, César; Carmona, Danilo J.; Oller, Javier; Flor-Lopez, Andres F.; Urrutia-Fernández, Kevin; Richter, Sebastián; Albornoz, Agustín; Martínez-Araya, Jorge; Jaque, Pablo Article JOURNAL OF MOLECULAR MODELING (2024)
Shannon entropy variation as a global indicator of electron density contraction at interatomic regions in chemical reactions Caballero, Julio Article ISI JOURNAL OF MOLECULAR MODELING (2024)
Substitution Effects in Aryl Halides and Amides into the Reaction Mechanism of Ullmann-Type Coupling Reactions Durán, Rocío; Barrales-Martínez, César; Santana-Romo, Fabian; Rodriguez, Diego F.; Zacconi, Flavia C.; Herrera, Barbara Article ISI MOLECULES (2024)
Transition from synchronous to asynchronous mechanisms in 1,3-dipolar cycloadditions: a polarizability perspective Jaque, Pablo Article ISI JOURNAL OF MOLECULAR MODELING (2024)
Metal-free catalytic conversion of CO2 into methanol: local electrophilicity as a tunable property in the design and performance of aniline-derived aminoborane-based FLPs Jaque, Pablo Article ISI INORGANIC CHEMISTRY FRONTIERS (2023)
New insights into H<sub>2</sub> activation by intramolecular frustrated Lewis pairs based on aminoboranes: the local electrophilicity index of boron as a suitable indicator to tune the reversibility of the process Jaque, Pablo Article ISI CHEMICAL SCIENCE (2023)
A deeper analysis of the role of synchronicity on the Bell-Evans-Polanyi plot in multibond chemical reactions: a path-dependent reaction force constant Jaque, Pablo Article ISI PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2022)
Hidden intermediate activation: a concept to elucidate the reaction mechanism of the Schmittel cyclization of enyne-allenes Matute, Ricardo A. A. Article ISI PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2022)
1,3-Dipolar Cycloadditions by a Unified Perspective Based on Conceptual and Thermodynamics Models of Chemical Reactivity Barrales-Martínez, César; Jaque, Pablo Article ISI JOURNAL OF PHYSICAL CHEMISTRY A (2021)
Interacting Quantum Atoms Analysis of the Reaction Force: A Tool to Analyze Driving and Retarding Forces in Chemical Reactions Martin Pendas, Angel Article ISI CHEMPHYSCHEM (2021)
The effect of heteroatoms in carbonaceous surfaces: computational analysis of H chemisorption on to a PANH and Si-doped PAH Article ISI SCOPUS MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY (2019)
Molecular hydrogen formation in the interstellar medium: The role of polycyclic aromatic hydrocarbons analysed by the reaction force and activation strain model Barrales-MartÃnez C.; CortÃ©s-Arriagada D.; GutiÃ©rrez-Oliva S. Article ISI SCOPUS Monthly Notices of the Royal Astronomical Society (2018)


TOWARDS RATIONAL DESIGN OF METAL-FREE CATALYSTS FOR CO2 HYDROGENATION AND METHANOL/METHANEDIOL DEHYDROGENATION FROM REVERSIBLE H2 ACTIVATION: THE STARTING POINT TO IMPLEMENT A GREEN HYDROGEN ECONOMY César Barrales-Martínez Proyecto (2024)
ASYNCHRONICITY AS A REACTIVITY ENHANCEMENT FACTOR AND ITS ROLE ON THE GENERALIZATION OF REACTIVITY-SELECTIVITY PRINCIPLES Jaque, Pablo Proyecto (2023)
Formación de CH3OH a partir de Hidrogenación de CO2 Mediada por Pares Frustrados de Lewis: Caracterización Teórica-Computacional Orientada al Diseño del Catalizador Ideal Proyecto (2020)
Reaction Force Constant As An Indicative of the Degree of Synchronicity/Nonsynchronicity in Reaction Mechanisms=> Applications to One-bond and Multi-Bond Chemical Reactions FONDECYT (1140340) Proyecto 2014-2017 Tesista
THE MECHANISM OF HYDROGENATION REACTIONS OF AMINO ACIDS PRECURSORS IN THE INTERSTELLAR MEDIUM FONDECYT (1141098) Proyecto 2014-2017 Tesista
Procesos químicos y catálisis Iniciativa Científica Milenio (ICM) (120082) Proyecto 2013-2016 Tesista
TOWARD A THEORY OF CHEMICAL REACTIONS AND REACTION DYNAMICS. FONDECYT (1130072) Proyecto 2013-2016 Tesista

Maria Soledad Gutiérrez

Profesor Asociado

Química-Física

PONTIFICIA UNIVERSIDAD CATOLICA DE CHILE

Santiago, Chile

Pablo Jaque

Profesor Asociado

Química Orgánica y Fisicoquímica

Universidad de Chile

Santiago, Chile

Diego Cortés

Académico No Regular

Programa Institucional de Fomento a la Investigación, Desarrollo e Innovación

Universidad Tecnológica Metropolitana

Santiago, Chile

Ricardo Matute

Academic Faculty

Departamento de Química

Universidad Técnica Federico Santa María

Valparaíso, Chile

César Barrales

Academic Researcher

Facultad de Ingeniería

Universidad de Talca

Talca, Chile

Rocío Durán

Académica

Química Ambiental

Universidad Católica de la Santísima Concepción

Concepción, Chile

César Camilo Barrales Martínez

Líneas de Investigación

Educación

Chemistry, UNIVERSIDAD ANDRES BELLO. Chile, 2015

PhD in Chemistry, PONTIFICIA UNIVERSIDAD CATOLICA DE CHILE. Chile, 2019

Experiencia Académica

Academic Researcher Full Time

Investigador Postdoctoral Full Time

Premios y Distinciones

Premio Alumni (Facultad de Ciencias Exactas)

Premio a la mejor presentación formato póster en el 44th International Congress of Theoretical Chemists of Latin Expression (QUITEL).

Article (14)

Computational Study of the 1,3-Dipolar Cycloaddition between Criegee Intermediates and Linalool: Atmospheric Implications

Exploring the electronic and steric effects on the dimerization of intramolecular frustrated Lewis pairs: a comparison between aminoboranes and aminoalanes

Reaction force constant as a descriptor of the principle of non-perfect synchronization

Shannon entropy variation as a global indicator of electron density contraction at interatomic regions in chemical reactions

Substitution Effects in Aryl Halides and Amides into the Reaction Mechanism of Ullmann-Type Coupling Reactions

Transition from synchronous to asynchronous mechanisms in 1,3-dipolar cycloadditions: a polarizability perspective

Metal-free catalytic conversion of CO2 into methanol: local electrophilicity as a tunable property in the design and performance of aniline-derived aminoborane-based FLPs

New insights into H<sub>2</sub> activation by intramolecular frustrated Lewis pairs based on aminoboranes: the local electrophilicity index of boron as a suitable indicator to tune the reversibility of the process

A deeper analysis of the role of synchronicity on the Bell-Evans-Polanyi plot in multibond chemical reactions: a path-dependent reaction force constant

Hidden intermediate activation: a concept to elucidate the reaction mechanism of the Schmittel cyclization of enyne-allenes

1,3-Dipolar Cycloadditions by a Unified Perspective Based on Conceptual and Thermodynamics Models of Chemical Reactivity

Interacting Quantum Atoms Analysis of the Reaction Force: A Tool to Analyze Driving and Retarding Forces in Chemical Reactions

The effect of heteroatoms in carbonaceous surfaces: computational analysis of H chemisorption on to a PANH and Si-doped PAH

Molecular hydrogen formation in the interstellar medium: The role of polycyclic aromatic hydrocarbons analysed by the reaction force and activation strain model

Proyecto (7)

TOWARDS RATIONAL DESIGN OF METAL-FREE CATALYSTS FOR CO2 HYDROGENATION AND METHANOL/METHANEDIOL DEHYDROGENATION FROM REVERSIBLE H2 ACTIVATION: THE STARTING POINT TO IMPLEMENT A GREEN HYDROGEN ECONOMY

ASYNCHRONICITY AS A REACTIVITY ENHANCEMENT FACTOR AND ITS ROLE ON THE GENERALIZATION OF REACTIVITY-SELECTIVITY PRINCIPLES

Formación de CH3OH a partir de Hidrogenación de CO2 Mediada por Pares Frustrados de Lewis: Caracterización Teórica-Computacional Orientada al Diseño del Catalizador Ideal

Reaction Force Constant As An Indicative of the Degree of Synchronicity/Nonsynchronicity in Reaction Mechanisms=> Applications to One-bond and Multi-Bond Chemical Reactions

THE MECHANISM OF HYDROGENATION REACTIONS OF AMINO ACIDS PRECURSORS IN THE INTERSTELLAR MEDIUM

Procesos químicos y catálisis

TOWARD A THEORY OF CHEMICAL REACTIONS AND REACTION DYNAMICS.

Maria Soledad Gutiérrez

Pablo Jaque

Diego Cortés

Ricardo Matute

César Barrales

Rocío Durán