artículo académico

• Insights on the Marcus Equation, Derived Coefficients and Spaces.  JOURNAL OF PHYSICAL CHEMISTRY A.  130(11):2451-2459. 2026
• 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.  320(part1). 2025
• Revealing Reaction Conditions to Drive the Oxidation Reaction of Hydroxyacetone to Lactic Acid on Cu/ZrO2 Catalyst.  TOPICS IN CATALYSIS.  68(11-12):1171-1191. 2025
• Tetra- and penta-coordinated aluminum complexes with bis-amidine ligands and their reactivity for efficient CO2 transformation to cyclic carbonates.  DALTON TRANSACTIONS.  54(46):17180-17188. 2025
• Air- and Water-Stable Heteroleptic Copper (I) Complexes Bearing Bis(indazol-1-yl)methane Ligands: Synthesis, Characterisation, and Computational Studies.  MOLECULES.  29(1). 2024
• Insights into the variations of kinetic and potential energies in a multi-bond reaction: the reaction electronic flux perspective.  JOURNAL OF MOLECULAR MODELING.  30(8). 2024
• Molecular Environment Modulates CO2 Liberation from Carboxy-Biotin.  JOURNAL OF PHYSICAL CHEMISTRY B.  128(22):5327-5335. 2024
• Non-covalent interactions and charge transfer in the CO2 activation by low-valent group 14 complexes.  JOURNAL OF MOLECULAR MODELING.  30(11). 2024
• Diverse Cooperative Reactivity at a Square Planar Aluminium Complex and Catalytic Reduction of CO2.  CHEMISTRY-A EUROPEAN JOURNAL.  29(16). 2023
• High-Level Coupled-Cluster Study on Substituent Effects in H2 Activation by Low-Valent Aluminyl Anions.  JOURNAL OF PHYSICAL CHEMISTRY A.  127(4):956-965. 2023
• 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(40):4167-4174. 2021
• 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.  27(69):17369-17378. 2021
• Substituent Effects on Aluminyl Anions and Derived Systems: A High-Level Theory.  JOURNAL OF PHYSICAL CHEMISTRY A.  125(8):10379-10391. 2021
• The Keto-Enol Tautomerism of Biliverdin in Bacteriophytochrome: Could it Explain the Bathochromic Shift in the Pfr Form?(dagger).  PHOTOCHEMISTRY AND PHOTOBIOLOGY.  97(1):99-109. 2021
• Toward a Neutral Single-Component Amidinate Iodide Aluminum Catalyst for the CO2 Fixation into Cyclic Carbonates.  INORGANIC CHEMISTRY.  60(2):1172-1182. 2021
• Trapping an unusual pentacoordinate carbon atom in a neutral trialuminum complex.  CHEMICAL COMMUNICATIONS.  57(80):10327-10330. 2021
• 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.  124(6):1121-1133. 2020
• Phenoxylation of Alkynes through Mono- and Dual Activation Using Group 11 (Cu, Ag, Au) Catalysts.  EUROPEAN JOURNAL OF INORGANIC CHEMISTRY.  2020;11-12:1123-1134. 2020
• Theoretical study of glycine amino acid adsorption on graphene oxide.  JOURNAL OF MOLECULAR MODELING.  26(2). 2020
• Decomposition of the electronic activity in competing [5,6] and [6,6] cycloaddition reactions between C-60 and cyclopentadiene.  PHYSICAL CHEMISTRY CHEMICAL PHYSICS.  21(9):5039-5048. 2019
• Substituent effects on the photophysical properties of amino-aurone-derivatives.  MOLECULAR PHYSICS.  17(9-12):1451-1458. 2019
• 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.  427:227-236. 2018
• Reaction Electronic Flux Perspective on the Mechanism of the Zimmerman Di-pi-methane Rearrangement.  JOURNAL OF ORGANIC CHEMISTRY.  83(11):5969-5974. 2018
• A DFT analysis of the adsorption of nitrogen oxides on Fe-doped graphene, and the electric field induced desorption.  APPLIED SURFACE SCIENCE.  420:446-455. 2017
• 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.  23(8). 2017
• Adsorption/desorption process of formaldehyde onto iron doped graphene: a theoretical exploration from density functional theory calculations.  PHYSICAL CHEMISTRY CHEMICAL PHYSICS.  19(6):4179-4189. 2017
• Double Gold Activation of 1-Ethynyl-2-(Phenylethynyl)Benzene Toward 5-exo-dig and 6-endo-dig Cyclization Reactions.  CHEMISTRY-A EUROPEAN JOURNAL.  23(54):13360-13368. 2017
• Radicals derived from acetaldehyde and vinyl alcohol.  PHYSICAL CHEMISTRY CHEMICAL PHYSICS.  19(40):27275-27287. 2017
• 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.  121(22):12127-12135. 2017
• Symmetry-adapted reaction electronic flux in cycloaddition reactions.  THEORETICAL CHEMISTRY ACCOUNTS.  135(8). 2016
• Catalytic Mechanism of H-2 Activation by a Carbenoid Aluminum Complex.  JOURNAL OF PHYSICAL CHEMISTRY C.  119(47):26598-26604. 2015