NV
Académico · Postgrado UdeC
NERY ANDRÉS VILLEGAS ESCOBAR
Doctor en Química
Pontificia Universidad Católica de Chile
neryvillegas@udec.cl-
Insights on the Marcus Equation, Derived Coefficients and Spaces
JOURNAL OF PHYSICAL CHEMISTRY A 2026 ARTÍCULO WOS - SCOPUS AUTOR
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Electrostatic and geometric control of hydride transfer stereoselectivity in bridged pterins: A computational study
COMPUTATIONAL AND THEORETICAL CHEMISTRY 2026 ARTÍCULO WOS - SCOPUS AUTOR
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Revealing Reaction Conditions to Drive the Oxidation Reaction of Hydroxyacetone to Lactic Acid on Cu/ZrO2 Catalyst
TOPICS IN CATALYSIS 2025 ARTÍCULO WOS - SCOPUS AUTOR
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Combining experimental and molecular computational approaches for enhanced removal of organic and inorganic pollutants via diafiltration using chitosan with permanent cationic charges
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES 2025 ARTÍCULO WOS - SCOPUS AUTOR
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Tetra- and penta-coordinated aluminum complexes with bis-amidine ligands and their reactivity for efficient CO2 transformation to cyclic carbonates
DALTON TRANSACTIONS 2025 ARTÍCULO WOS - SCOPUS AUTOR
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Air- and Water-Stable Heteroleptic Copper (I) Complexes Bearing Bis(indazol-1-yl)methane Ligands: Synthesis, Characterisation, and Computational Studies
MOLECULES 2024 ARTÍCULO WOS - SCOPUS AUTOR
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Molecular Environment Modulates CO2 Liberation from Carboxy-Biotin
JOURNAL OF PHYSICAL CHEMISTRY B 2024 ARTÍCULO WOS - SCOPUS AUTOR
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Insights into the variations of kinetic and potential energies in a multi-bond reaction: the reaction electronic flux perspective
JOURNAL OF MOLECULAR MODELING 2024 ARTÍCULO WOS - SCOPUS AUTOR
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Non-covalent interactions and charge transfer in the CO2 activation by low-valent group 14 complexes
JOURNAL OF MOLECULAR MODELING 2024 ARTÍCULO WOS - SCOPUS AUTOR
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High-Level Coupled-Cluster Study on Substituent Effects in H2 Activation by Low-Valent Aluminyl Anions
JOURNAL OF PHYSICAL CHEMISTRY A 2023 ARTÍCULO WOS - SCOPUS AUTOR
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Diverse Cooperative Reactivity at a Square Planar Aluminium Complex and Catalytic Reduction of CO2
CHEMISTRY-A EUROPEAN JOURNAL 2023 ARTÍCULO WOS - SCOPUS AUTOR
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The diabatic model of intermediate stabilization for reaction mechanism analysis: a link to valence bond and Marcus theories
SIN REVISTA 2023 CAPÍTULO DE LIBRO AUTOR -
On the Mechanisms of Chemical Reactions
SIN REVISTA 2022 CAPÍTULO DE LIBRO AUTOR -
The Keto-Enol Tautomerism of Biliverdin in Bacteriophytochrome: Could it Explain the Bathochromic Shift in the Pfr Form?(dagger)
PHOTOCHEMISTRY AND PHOTOBIOLOGY 2021 ARTÍCULO WOS - SCOPUS AUTOR
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Toward a Neutral Single-Component Amidinate Iodide Aluminum Catalyst for the CO2 Fixation into Cyclic Carbonates
INORGANIC CHEMISTRY 2021 ARTÍCULO WOS - SCOPUS AUTOR
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Bulky and Electron-Deficient alpha-Iminocarboxamidato-Nickel(II) Complexes: A Study of the Steric and Electronic Effects on Ethylene Activation
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY 2021 ARTÍCULO WOS - SCOPUS AUTOR
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Trapping an unusual pentacoordinate carbon atom in a neutral trialuminum complex
CHEMICAL COMMUNICATIONS 2021 ARTÍCULO WOS - SCOPUS AUTOR
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Contrasting the Mechanism of H-2 Activation by Monomeric and Potassium-Stabilized Dimeric Al-I Complexes: Do Potassium Atoms Exert any Cooperative Effect?
CHEMISTRY-A EUROPEAN JOURNAL 2021 ARTÍCULO WOS - SCOPUS AUTOR
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Substituent Effects on Aluminyl Anions and Derived Systems: A High-Level Theory
JOURNAL OF PHYSICAL CHEMISTRY A 2021 ARTÍCULO WOS - SCOPUS AUTOR
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Formation of Formic Acid Derivatives through Activation and Hydroboration of CO2 by Low-Valent Group 14 (Si, Ge, Sn, Pb) Catalysts
JOURNAL OF PHYSICAL CHEMISTRY A 2020 ARTÍCULO WOS - SCOPUS AUTOR
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Theoretical study of glycine amino acid adsorption on graphene oxide
JOURNAL OF MOLECULAR MODELING 2020 ARTÍCULO WOS - SCOPUS AUTOR
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Phenoxylation of Alkynes through Mono- and Dual Activation Using Group 11 (Cu, Ag, Au) Catalysts
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY 2020 ARTÍCULO WOS - SCOPUS AUTOR
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Substituent effects on the photophysical properties of amino-aurone-derivatives
MOLECULAR PHYSICS 2019 ARTÍCULO WOS - SCOPUS AUTOR
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Decomposition of the electronic activity in competing [5,6] and [6,6] cycloaddition reactions between C-60 and cyclopentadiene
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 2019 ARTÍCULO WOS - SCOPUS AUTOR
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Fe-doped graphene nanosheet as an adsorption platform of harmful gas molecules (CO, CO2, SO2 and H2S), and the co-adsorption in O-2 environments
APPLIED SURFACE SCIENCE 2018 ARTÍCULO WOS - SCOPUS AUTOR
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Reaction Electronic Flux Perspective on the Mechanism of the Zimmerman Di-pi-methane Rearrangement
JOURNAL OF ORGANIC CHEMISTRY 2018 ARTÍCULO WOS - SCOPUS AUTOR
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Adsorption/desorption process of formaldehyde onto iron doped graphene: a theoretical exploration from density functional theory calculations
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 2017 ARTÍCULO WOS - SCOPUS AUTOR
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Why Low Valent Lead(II) Hydride Complex Would be a Better Catalyst for CO2 Activation than Its 14 Group Analogues?
JOURNAL OF PHYSICAL CHEMISTRY C 2017 ARTÍCULO WOS - SCOPUS AUTOR
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A DFT analysis of the adsorption of nitrogen oxides on Fe-doped graphene, and the electric field induced desorption
APPLIED SURFACE SCIENCE 2017 ARTÍCULO WOS - SCOPUS AUTOR
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Double Gold Activation of 1-Ethynyl-2-(Phenylethynyl)Benzene Toward 5-exo-dig and 6-endo-dig Cyclization Reactions
CHEMISTRY-A EUROPEAN JOURNAL 2017 ARTÍCULO WOS - SCOPUS AUTOR
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A DFT study of hydrogen and methane activation by B(C6F5)(3)/P(t-Bu)(3) and Al(C6F5)(3)/P(t-Bu)(3) frustrated Lewis pairs
JOURNAL OF MOLECULAR MODELING 2017 ARTÍCULO WOS - SCOPUS AUTOR
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Radicals derived from acetaldehyde and vinyl alcohol
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 2017 ARTÍCULO WOS - SCOPUS AUTOR
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Symmetry-adapted reaction electronic flux in cycloaddition reactions
THEORETICAL CHEMISTRY ACCOUNTS 2016 ARTÍCULO WOS - SCOPUS AUTOR
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Catalytic Mechanism of H-2 Activation by a Carbenoid Aluminum Complex
JOURNAL OF PHYSICAL CHEMISTRY C 2015 ARTÍCULO WOS - SCOPUS AUTOR