artículo académico

• A Theoretical Study on the Mechanisms Involved in Catalytic Dehydrogenation and Dehydration of Isopropanol on SrTiO3.  CHEMPHYSCHEM.  25(1). 2024
• Furfural Hydrogenation Over Reduced Pure (LaBO3) and Substituted (LaB0.5B'0.5O3) (B, B': Fe, Co, Ni) Perovskites.  CHEMCATCHEM.  16(12). 2024
• A rationale for the unlike potency of avibactam and ETX2514 against OXA-24 ß-lactamase.  ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS.  727. 2022
• Ag substituted LaCoO3 perovskites as precursors for the catalytic hydrogenation of levulinic acid.  JOURNAL OF CHEMICAL TECHNOLOGY AND BIOTECHNOLOGY.  97(12):3385-3394. 2022
• Influence of LiTaO3(0001) and KTaO3(001) Perovskites Structures on the Molecular Adsorption of Styrene and Styrene oxide: A Theoretical Insight by Periodic DFT Calculations.  CHEMPHYSCHEM.  23(24). 2022
• Ultrasound-assisted synthesis of rGO supported NiO-TiO2nanocomposite: An efficient superior sonophotocatalyst under diffused sunlight.  JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING.  10(3). 2022
• A theoretical approach for the acylation/deacylation mechanisms of avibactam in the reversible inhibition of KPC-2.  JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN.  35(9):943-952. 2021
• BiOCl ultrathin nanosheets modified with Fe3+ for enhanced visible light driven photocatalytic activity.  JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY.  411. 2021
• Black Trumpet Mushroom-like ZnS incorporated with Cu3P: Noble metal free photocatalyst for superior photocatalytic H2 production.  JOURNAL OF COLLOID AND INTERFACE SCIENCE.  590:82-93. 2021
• Conversion of glycerol to hydroxyacetone over SrTiO3-type perovskite: A DFT study.  JOURNAL OF KING SAUD UNIVERSITY SCIENCE.  33(8). 2021
• Mechanistic study of the biosynthesis of R-phenylacetylcarbinol by acetohydroxyacid synthase enzyme using hybrid quantum mechanics/molecular mechanics simulations.  ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS.  707. 2021
• Mechanistic study of the biosynthesis of R-phenylcarbinol by acetohydroxyacid synthase enzyme using hybrid quantum mechanics/molecular mechanics simulations.  ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS.  701. 2021
• Novel MoSe2-Ni(OH)2 nanocomposite as an electrocatalyst for high efficient hydrogen evolution reaction.  INTERNATIONAL JOURNAL OF HYDROGEN ENERGY.  46(64):32471-32479. 2021
• The adsorption of furfural on SrTiO3 and SrCoxTi1-xO3 perovskites: A DFT study within the molecular cluster approach.  JOURNAL OF MOLECULAR STRUCTURE.  1226. 2021
• Ultrasound-Assisted Room Temperature Synthesis of Flower-Like-Bi5O7I-Incorporated Reduced Graphene Oxide Nanosheets for Highly Efficient Visible-Light Photocatalytic Activity.  JOURNAL OF PHYSICAL CHEMISTRY C.  124(38):20898-20910. 2020
• A molecular dynamics study on the role of the protonation state in the biosynthesis of R-PAC by AHAS.  CHEMICAL PHYSICS LETTERS.  716:247-251. 2019
• Molecular Insights on the Release of Avibactam from the Acyl-Enzyme Complex.  BIOPHYSICAL JOURNAL.  116(9):1650-1657. 2019
• Theoretical Evidence for the Nonoccurrence of Tetrahedral Intermediates in the Deacylation Pathway of the Oxacillinase-24/Avibactam Complex.  ACS OMEGA.  4(26):21954-21961. 2019
• Theoretical Insights on the Inhibition Mechanism of a Class A Serine Hydrolase by Avibactam.  JOURNAL OF COMPUTATIONAL CHEMISTRY.  39(24):1943-1948. 2018
• A DFT study on the chiral synthesis of R-phenylacetyl carbinol within the quantum chemical cluster approach.  CHEMICAL PHYSICS LETTERS.  677:30-34. 2017
• A QM/MM study on the enzymatic inactivation of cefotaxime.  JOURNAL OF MOLECULAR MODELING.  23(7):1-7. 2017
• Electronic properties and catalytic performance for DME combustion of lanthanum manganites with partial B-site substitution.  JOURNAL OF CATALYSIS.  338:47-55. 2016
• New Insights on the Reaction Patthway Leading to Lactyl-ThDp: A Theorical Approach.  JOURNAL OF CHEMICAL INFORMATION AND MODELING.  55:1640-1644. 2015
• A QM/MM Study on the Reaction Pathway Leading to 2-Aceto-2-Hydroxybutyrate in the Catalytic Cycle of AHAS.  JOURNAL OF COMPUTATIONAL CHEMISTRY.  35:488-494. 2014
• Catalytic Combustion of Soot on Ce-Doped Lanthanum Cobaltites.  JOURNAL OF THE CHILEAN CHEMICAL SOCIETY.  59(4):2248-2253. 2014
• How Important Is the Synclinal Conformation of Sulfonylureas To Explain the Inhibition of AHAS: A Theoretical Study.  JOURNAL OF CHEMICAL INFORMATION AND MODELING.  54(3):926-932. 2014
• Activity of KNbO3 as catalyst for soot combustion: Effect of the preparation method.  APPLIED CATALYSIS A-GENERAL.  453:341-348. 2013
• Catalytic oxidation of soot over alkaline niobates.  JOURNAL OF ALLOYS AND COMPOUNDS.  551:255-261. 2013
• Electron density reactivity indexes of the tautomeric/ionization forms of thiamin diphosphate.  JOURNAL OF MOLECULAR MODELING.  19:3799-3803. 2013
• Computer-assisted study on the reaction between pyruvate and ylide in the pathway leading to alctyl-ThDP.  JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN.  26:977-982. 2012
• A QM/MM Study on the Last Two Steps of the Catalytic Cycle of Acetohydroxyacid Synthase.  COMPUTATIONAL AND THEORETICAL CHEMISTRY.  966:159-166. 2011
• Density-Functional Study on the Equilibria in the ThDP Activation.  JOURNAL OF MOLECULAR MODELING.  2011
• Effect of B-Site Cation on the Catalytic Activity of La1-xCaxBO3 (B=Fe, Ni) Perovskite-Type Oxides for Toluene Combustion.  JOURNAL OF CHEMICAL TECHNOLOGY AND BIOTECHNOLOGY.  0. 2011
• On the inhibition of AHAS by chlorimuron ethyl: A theorical study.  CHEMICAL PHYSICS LETTERS.  516:239-243. 2011
• Reaction kinetics of methane combustion over La1-xCaxFeO3 perovskites.  JOURNAL OF THE CHILEAN CHEMICAL SOCIETY.  56(4):895-900. 2011
• Relation Between Defects and Catalytic Activity of Calcium Doped LaFeO3 Perovskite.  SOLID STATE IONICS.  187:27-32. 2011
• Computational Study on the Carboligation Reaction of Acetohidroxyacid Synthase: New Approach on the Role of the HEThDP-Intermediate.  PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS.  78:1774-1788. 2010
• Theoretical Calculation of Partition Coefficients of Dimethoxypyrimidinylsalicylic Acids.  JOURNAL OF MOLECULAR MODELING.  16:1421-1425. 2010
• DFT Calculation of pKa's for Dimethoxypyrimidinylsalicylic Based herbicides.  CHEMICAL PHYSICS LETTERS.  471:133-135. 2009
• Effect of Additive Ag on the Physicochemical and Catalytic Properties of LaMn0.9Co0.1O3.5 Perovskite.  APPLIED CATALYSIS A-GENERAL.  371:78-84. 2009
• Quantitative Prediction of AHAS Inhibition by Pyrimidinylsalicylate Based Herbicides.  PESTICIDE BIOCHEMISTRY AND PHYSIOLOGY.  95:33-37. 2009
• Quantitative Prediction of Solvation Free Energy in Octanol of Organic Compounds.  INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES.  10:1031-1044. 2009
• A Molecular Structure Based Model for Predicting Surface Tension of Organic Compounds.  SAR AND QSAR IN ENVIRONMENTAL RESEARCH.  17(5):483-496. 2006
• DFT Derived Solvation Models for Organic Compounds in Alkane Solvents.  CHEMICAL PHYSICS.  325:220-224. 2006
• On the Complexation of Allopurinol with beta-cyclodextrin.  STRUCTURAL CHEMISTRY.  17:217-223. 2006
• Predicting Infinite Dilution Activity Coefficients of Organic Compounds in Water by Quantum-Connectivity Descriptors.  JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN.  20:539-548. 2006
• On the aggregation state and QSPR models. The solubility of herbicides as a case study.  JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES.  44(3):958-963. 2004
• Quantum-Connectivity Descriptors in Modeling Solubility of Environmentally Important Organic Compounds.  JOURNAL OF COMPUTATIONAL CHEMISTRY.  25:1787-1796. 2004
• Quantum-Connectivity Descriptors in Modeling Solubility of Environmentally Important Organic Compounds.  JOURNAL OF COMPUTATIONAL CHEMISTRY.  25(14):1787-1796. 2004
• A Simple QSPR Model for Predicting Soil Sorption Coefficients of Polar and Nonpolar Organic Compounds from Molecular Formula.  JOURNAL OF THE AMERICAN CHEMICAL SOCIETY.  43:1928-1932. 2003
• Prediction of Henry's Law Constants of Triazine Derived Herbicides from Quantum Chemical Continuum Solvation Models.  JOURNAL OF THE AMERICAN CHEMICAL SOCIETY.  43:1226-1230. 2003
• On the calculation of Henry's law constants of chlorinated benzenes in water from semiempirical quantum chemical methods.  JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES.  42(3):559-563. 2002
• Predicting Aqueous Solubility of Chlorinated Hydrocarbons from Molecular Structure.  FLUID PHASE EQUILIBRIA.  199:101-107. 2002
• Predicting gas chromatographic retention time of polychlorinated dibenzo-p-dioxins from molecular structure.  ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS.  216:451-457. 2002
• Chaotic Oscillations in a Lipid Doped Membrane.  JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY.  12(2):230-233. 2001
• Prediction of Infinite Dilution Activity Coefficients of Chlorinated Organic Compounds in Aqueous Solution from Quantum-Chemical Descriptors.  JOURNAL OF COMPUTATIONAL CHEMISTRY.  22(15):1851-1856. 2001
• sopiestic Study of (Calcium Chloride + Water) and (Calcium Chloride + Magnesium Chloride + Water) at T = 313.15 K.  JOURNAL OF CHEMICAL THERMODYNAMICS.  33:405-411. 2001
• An Outlook for chemistry in Chile in 2000.  CHEMISTRY INTERNATIONAL.  22(5):129-131. 2000