César Barrales‐Martínez

University of Talca — Chile

Physics and Astronomy · Physical Sciences

7h-index116citations16works1.62yr avg
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Research Topics

Advanced Chemical Physics Studies(5), Organoboron and organosilicon chemistry(5), Molecular Junctions and Nanostructures(4), Organic Chemistry Cycloaddition Reactions(4), Synthesis and characterization of novel inorganic/organometallic compounds(3)

Publications16 total

Computational Study of the 1,3-Dipolar Cycloaddition between Criegee Intermediates and Linalool: Atmospheric Implications
The Journal of Physical Chemistry A·2025· 1 cited
Unraveling Lewis base substitution in <i>ansa</i>-type frustrated Lewis pairs: how N → P replacement redefines adduct stability and H<sub>2</sub> activation
RSC Advances·2025Open Access
The connection between hydride affinity and local electrophilicity: a key factor in designing frustrated Lewis pairs for reversible H<sub>2</sub> activation
Dalton Transactions·2025· 1 cited
Reaction force constant as a descriptor of the principle of non-perfect synchronization
Journal of Molecular Modeling·2024· 3 cited
Shannon entropy variation as a global indicator of electron density contraction at interatomic regions in chemical reactions
Journal of Molecular Modeling·2024· 2 cited
Transition from synchronous to asynchronous mechanisms in 1,3-dipolar cycloadditions: a polarizability perspective
Journal of Molecular Modeling·2024
Substitution Effects in Aryl Halides and Amides into the Reaction Mechanism of Ullmann-Type Coupling Reactions
Molecules·2024· 6 citedOpen Access
Exploring the electronic and steric effects on the dimerization of intramolecular frustrated Lewis pairs: a comparison between aminoboranes and aminoalanes
Dalton Transactions·2024
Metal-free catalytic conversion of CO<sub>2</sub>into methanol: local electrophilicity as a tunable property in the design and performance of aniline-derived aminoborane-based FLPs
Inorganic Chemistry Frontiers·2023· 13 cited
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
Chemical Science·2023· 3 citedOpen Access
Hidden intermediate activation: a concept to elucidate the reaction mechanism of the Schmittel cyclization of enyne–allenes
Physical Chemistry Chemical Physics·2022· 10 cited
A deeper analysis of the role of synchronicity on the Bell–Evans–Polanyi plot in multibond chemical reactions: a path-dependent reaction force constant
Physical Chemistry Chemical Physics·2022· 18 cited
Interacting Quantum Atoms Analysis of the Reaction Force: A Tool to Analyze Driving and Retarding Forces in Chemical Reactions
ChemPhysChem·2021· 16 cited
1,3-Dipolar Cycloadditions by a Unified Perspective Based on Conceptual and Thermodynamics Models of Chemical Reactivity
The Journal of Physical Chemistry A·2021· 15 cited
The effect of heteroatoms in carbonaceous surfaces: computational analysis of H chemisorption on to a PANH and Si-doped PAH
Monthly Notices of the Royal Astronomical Society·2019· 10 cited
Molecular hydrogen formation in the interstellar medium: the role of polycyclic aromatic hydrocarbons analysed by the reaction force and activation strain model
Monthly Notices of the Royal Astronomical Society·2018· 18 cited

Frequent Co-authors

Rocío Durán(10), Pablo Jaque(7), Julio Caballero(4), Soledad Gutiérrez‐Oliva(3), Jorge I. Martínez‐Araya(2), Diego Cortés‐Arriagada(1), Alejandro Toro‐Labbé(1), Ángel Martín Pendás(1), Ricardo A. Matute(1), Fabián Santana-Romo(1), Diego F. Rodríguez(1), Flavia C. Zacconi(1), Bárbara Herrera(1), Danilo Carmona(1), Javier Oller(1), Andrés F. Flor-López(1), Kevin Urrutia-Fernández(1), Sebastián Richter(1), Agustín Albornoz(1), Jocelyn Solorza(1)