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
• Furfural adsorption on V2O5 surface: A combined experimental-theoretical study.  CHEMICAL PHYSICS LETTERS.  845. 2024
• A rationale for the unlike potency of avibactam and ETX2514 against OXA-24 ß-lactamase.  ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS.  727. 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
• Conversion of glycerol to hydroxyacetone over SrTiO3-type perovskite: A DFT study.  JOURNAL OF KING SAUD UNIVERSITY SCIENCE.  33(8). 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
• 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
• New Insights on the Reaction Patthway Leading to Lactyl-ThDp: A Theorical Approach.  JOURNAL OF CHEMICAL INFORMATION AND MODELING.  55:1640-1644. 2015