Search Results - "Delgado, Eduardo J"

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    Temperature inhomogeneities cause the abundance discrepancy in H ii regions by Méndez-Delgado, J. Eduardo, Esteban, César, García-Rojas, Jorge, Kreckel, Kathryn, Peimbert, Manuel

    Published in Nature (London) (08-06-2023)
    “…H ii regions are ionized nebulae surrounding massive stars. They exhibit a wealth of emission lines that form the basis for estimation of chemical composition…”
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    Theoretical Evidence for the Nonoccurrence of Tetrahedral Intermediates in the Deacylation Pathway of the Oxacillinase-24/Avibactam Complex by Lizana, Ignacio, Ortiz-López, Diego, Delgado-Hurtado, Aleksei, Delgado, Eduardo J

    Published in ACS omega (24-12-2019)
    “…Oxacillinases (OXAs) β-lactamases are of special interest because of their capacity to hydrolyze antibacterial drugs such as cephalosporins and carbapenems,…”
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    Molecular Insights on the Release of Avibactam from the Acyl-Enzyme Complex by Lizana, Ignacio, Delgado, Eduardo J.

    Published in Biophysical journal (07-05-2019)
    “…Avibactam is a non-β-lactam β-lactamase inhibitor for treating complicated urinary tract and respiratory infections caused by multidrug-resistant bacterial…”
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    A Theoretical Study on the Mechanisms Involved in Catalytic Dehydrogenation and Dehydration of Isopropanol on SrTiO3 by Lizana, Ignacio, Bernales, Gabriel, Pecchi, Gina, Delgado, Eduardo J.

    Published in Chemphyschem (02-01-2024)
    “…The dehydrogenation and dehydration of isopropanol on the SrO and TiO2 terminated surfaces, of the SrTiO3 perovskite, is addressed by periodic DFT calculations…”
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    Ultrasound-Assisted Room Temperature Synthesis of Flower-Like-Bi5O7I‑Incorporated Reduced Graphene Oxide Nanosheets for Highly Efficient Visible-Light Photocatalytic Activity by Rameshbabu, Ramachandran, Pecchi, Gina, Delgado, Eduardo J, Mangalaraja, Ramalinga Viswanathan, Sathish, Marappan

    Published in Journal of physical chemistry. C (24-09-2020)
    “…Limited light absorption, inefficient electron–hole separation, and unsuitable positions of conduction band bottom and/or valence band top are three major…”
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    A Theoretical Study on the Mechanisms Involved in Catalytic Dehydrogenation and Dehydration of Isopropanol on SrTiO 3 by Lizana, Ignacio, Bernales, Gabriel, Pecchi, Gina, Delgado, Eduardo J

    Published in Chemphyschem (02-01-2024)
    “…The dehydrogenation and dehydration of isopropanol on the SrO and TiO terminated surfaces, of the SrTiO perovskite, is addressed by periodic DFT calculations…”
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    Black Trumpet Mushroom-like ZnS incorporated with Cu3P: Noble metal free photocatalyst for superior photocatalytic H2 production by Rameshbabu, R., Ravi, P., Pecchi, Gina, Delgado, Eduardo J., Mangalaraja, R.V., Sathish, M.

    Published in Journal of colloid and interface science (15-05-2021)
    “…Black Trumpet Mushroom-like Cu3P/ZnS photocatalyst was developed using hydrothermal and ball milling assisted method. A highest hydrogen production of 14,937…”
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    Theoretical insights on the inhibition mechanism of a class A Serine Hydrolase by avibactam by Lizana, Ignacio, Delgado, Eduardo J.

    Published in Journal of computational chemistry (15-09-2018)
    “…The inhibition mechanism of CTX‐M‐15 class A serine hydrolase by the inhibitor avibactam is addressed by a combined molecular dynamics (MD) and quantum…”
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    Furfural Hydrogenation Over Reduced Pure (LaBO3) and Substituted (LaB0.5B'0.5O3) (B, B': Fe, Co, Ni) Perovskites by Lara, Katherine, Arias, Dana, Sepulveda, Catherine, Buljan, Antonio, Lizana, Ignacio, Delgado, Eduardo J., Pecchi, Gina, Herrera, Carla

    Published in ChemCatChem (24-06-2024)
    “…A series of pure and 50 % substituted Fe‐containing (LaFeO3, LaFe0.5Ni0.5O3 and LaFe0.5Co0.5O3) and Co/Ni‐containing (LaCoO3, LaNiO3, and LaCo0.5Ni0.5O3)…”
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    A theoretical approach for the acylation/deacylation mechanisms of avibactam in the reversible inhibition of KPC-2 by Lizana, Ignacio, Uribe, Elena A., Delgado, Eduardo J.

    Published in Journal of computer-aided molecular design (01-09-2021)
    “…Klebsiella pneumoniae carbapenemase (KPC-2) is the most commonly encountered class A β-lactamase variant worldwide, which confer high-level resistance to most…”
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    Quantitative prediction of solvation free energy in octanol of organic compounds by Delgado, Eduardo J, Jaña, Gonzalo A

    “…The free energy of solvation, DeltaGS0, in octanol of organic compounds is quantitatively predicted from the molecular structure. The model, involving only…”
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    Mechanistic study of the biosynthesis of R-phenylcarbinol by acetohydroxyacid synthase enzyme using hybrid quantum mechanics/molecular mechanics simulations by Alvarado, Omar, García-Meseguer, Rafael, Ruiz-Pernía, Jose Javier, Tuñon, Iñaki, Delgado, Eduardo J.

    Published in Archives of biochemistry and biophysics (15-04-2021)
    “…The biosynthesis of R-phenylacetylcarbinol (R-PAC) by the acetohydroxy acid synthase, (AHAS) is addressed by molecular dynamics simulations (MD), hybrid…”
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    Mechanistic study of the biosynthesis of R-phenylacetylcarbinol by acetohydroxyacid synthase enzyme using hybrid quantum mechanics/molecular mechanics simulations by Alvarado, Omar, García-Meseguer, Rafael, Ruiz-Pernía, Jose Javier, Tuñon, Iñaki, Delgado, Eduardo J.

    Published in Archives of biochemistry and biophysics (15-08-2021)
    “…The biosynthesis of R-phenylacetylcarbinol (R-PAC) by the acetohydroxy acid synthase, (AHAS) is addressed by molecular dynamics simulations (MD), hybrid…”
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    Ag substituted LaCoO3 perovskites as precursors for the catalytic hydrogenation of levulinic acid by Seguel, Juan, Cancino, Ximena, León, J. Noe Díaz, Delgado, Eduardo J, Sepúlveda, Catherine, Pecchi, Gina

    “…BACKGROUND Perovskite‐type mixed oxides with the formula La1‐xAgxCoO3 (xAg = 0.05, 0.10, 0.20) were successfully used as precursors to prepare cobalt…”
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    A QM/MM study on the enzymatic inactivation of cefotaxime by Lizana, Ignacio, Delgado, Eduardo J.

    Published in Journal of molecular modeling (01-07-2017)
    “…The reaction between the antibiotic cefotaxime and the CTX-M-14 class A serine hydrolase is addressed from a theoretical point of view, by means of hybrid…”
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