Publications (105) JESUS VICENTE DE JULIAN ORTIZ publications

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2025

  1. A molecular electron density theory investigation of the mechanism of intramolecular [3+2] cycloaddition (32CA) with the participation of nitrile N-oxide and ethene molecular segments

    New Journal of Chemistry, Vol. 49, Núm. 18, pp. 7302-7313

  2. Boronate ester-based covalent organic framework as a porous biosensor for anticancer and anti-inflammatory agents: A DFT study on curcumin and crizotinib

    Computational and Theoretical Chemistry, Vol. 1252

  3. Catalytic performance of cobalt-based heteronuclear dual transition metal-doped graphitic carbon nitride systems for ammonia synthesis: Insights from density functional theory

    Surfaces and Interfaces, Vol. 71

  4. Decoding the [3 + 2] cycloaddition of a furan-imine oxide with styrene: mechanism, selectivity and bioactivity

    Organic and Biomolecular Chemistry, Vol. 23, Núm. 28, pp. 6785-6800

  5. Elucidating the mechanism and selectivity of [3 + 2] cycloaddition: a DFT and molecular docking investigation of the reaction of 6-butoxy-5,6-dihydro-4H-1,2-oxazine 2-oxide with dimethyl maleate

    Structural Chemistry, Vol. 36, Núm. 1, pp. 339-350

  6. Identification of Potential Inhibitors of Plasmodium falciparum L-lactate Dehydrogenase From Selected African Compound Libraries: Virtual Screening, Molecular Mechanics-Generalized Born Surface Area, and Molecular Dynamics Studies

    Chemistry and Biodiversity, Vol. 22, Núm. 9

  7. In-Silico Analysis of Benzo-Selenadiazole Hybrids: Reactivity and Anticancer Potential Assessed Through DFT, Molecular Dynamics, Molecular Docking, and ADMET

    Polycyclic Aromatic Compounds, Vol. 45, Núm. 8, pp. 1536-1558

  8. MEDT insights into the mechanism and selectivity of the (3 + 2) cycloaddition of (Z)-N-methyl-C-(2-furyl)-nitrone with but-2-ynedioic acid and the bioactivity of the reaction products

    RSC Advances, Vol. 15, Núm. 39, pp. 32271-32283

  9. Mechanism and stereoselectivity of a [3 + 2] cycloaddition involving a glucosyl nitrone: a MEDT study

    Organic and Biomolecular Chemistry, Vol. 23, Núm. 20, pp. 5016-5032

  10. Mechanistic insights into the (3 + 2) cycloaddition of azomethine ylide with dimethyl acetylenedicarboxylate via bond evolution theory

    RSC Advances, Vol. 15, Núm. 36, pp. 29666-29679

  11. Mechanistic insights into the regio- and stereoselectivity of [3+2] cycloaddition reactions between N-methyl-phenylnitrone and trans-1-chloro-2-nitroethylene within the framework of molecular electron density theory

    New Journal of Chemistry, Vol. 49, Núm. 26, pp. 11191-11202

  12. Mechanistic study of the [2 + 2] cycloaddition of ethylene with ketene derivatives via MEDT

    Structural Chemistry

  13. Microwave-Assisted Synthesis of Azo-Chalcone Using Porous MOF Catalysts: Insights from DFT and Molecular Docking

    Catalysis Letters, Vol. 155, Núm. 8

  14. Synergistic synthesis and computational analysis of novel indazole-2-Pyrone hybrids: Toxicity, Hirshfeld surface insights, and antiviral potential against HIV-1 and Coronaviruses

    Journal of Molecular Structure, Vol. 1321

  15. Unveiling Hydrogen Bonding and Solvent Effects on Directed Nitrile Oxide [3 + 2] Cycloaddition Reactions: Selectivity of 2,2-Dimethylpropane Nitrile Oxide with Cyclopentenylbenzamide: An MEDT Study

    ACS Omega, Vol. 10, Núm. 14, pp. 13868-13879

2024

  1. A New Hyaluronic Emulgel of Hesperetin for Topical Application—An In Vitro Evaluation

    Journal of Functional Biomaterials, Vol. 15, Núm. 4

  2. A review on the structural characterization of nanomaterials for nano-QSAR models

    Beilstein Journal of Nanotechnology, Vol. 15, pp. 854-866

  3. Comprehensive study on the stereoselective epoxidation of aromatic atlantone: mechanism, ADME analysis, and potential as COVID-19 drug

    Chemistry of Heterocyclic Compounds, Vol. 60, Núm. 11, pp. 568-574

  4. Exploring the synthesis and application of a pyrazole derivative in corrosion protection: Theoretical modeling and experimental investigations

    Journal of Molecular Structure, Vol. 1312

  5. Investigating the chemical reactivity and molecular docking of 2-diazo-3,3,3-trifluoro-1-nitropropane with phenyl methacrylate using computational methods

    Chemistry of Heterocyclic Compounds, Vol. 60, Núm. 11, pp. 592-599