Argitalpenak (42) JESUS SANCHEZ MARQUEZ argitalpenak

2024

  1. A closer look to the bispericyclic transition structure leading to 4 + 2 and 2 + 4 cycloadducts in the endo dimerization of cyclopentadiene

    International Journal of Quantum Chemistry, Vol. 124, Núm. 1

2023

  1. Electronegativity equalization principle: new approaches and models for the study of chemical reactivity

    Chemical Reactivity Volume 2: Approaches and Applications (Elsevier), pp. 227-242

  2. Electronegativity equalization principle: new approaches and models for the study of chemical reactivity

    Chemical Reactivity: Volume 2: Approaches and Applications (Elsevier), pp. 227-242

  3. Local reactivity descriptors of the important atoms in chelotropic reactions provide insight into their global variants along the reaction path

    International Journal of Quantum Chemistry, Vol. 123, Núm. 15

2022

  1. Exploring the maximum Fukui function sites with the frontier-controlled soft-soft reactions using 1,3-dipolar cycloaddition reactions of nitrilium betaines

    Journal of Molecular Modeling, Vol. 28, Núm. 5

  2. Introducing a new model based on electronegativity equalization principle for the analysis of the natural bond orbital reactivity in the c-DFT background

    International Journal of Quantum Chemistry, Vol. 122, Núm. 23

  3. New findings on ligand series used as SARS-CoV-2 virus inhibitors within the frameworks of molecular docking, molecular quantum similarity and chemical reactivity indices

    F1000Research, Vol. 11

  4. Single crystal structure, thermal stability and theoretical studies of ethyl 4-(4-(dimethylamino)phenyl)-3,6-dimethyl-1-phenyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate

    Journal of Molecular Structure, Vol. 1260

2021

  1. CuO-containing oil-based nanofluids for concentrating solar power: An experimental and computational integrated insight

    Journal of Molecular Liquids, Vol. 325

  2. New insights about electronic mechanism of electrocyclic reactions: theoretical study about stereoselectivity in cyclobutenes

    Heliyon, Vol. 7, Núm. 4

  3. New insights about the serine/threonine protein kinase substrates from Mycobacterium tuberculosis using molecular docking, quantum similarity analysis and DFT calculations

    F1000Research, Vol. 10, pp. 1-25

  4. Property-oriented basis sets for computation of atomization energies

    Journal of Computational Chemistry, Vol. 42, Núm. 30, pp. 2154-2162

2020

  1. A conceptual DFT analysis of the plausible mechanism of some pericyclic reactions

    Structural Chemistry, Vol. 31, Núm. 5, pp. 1745-1756

  2. Bond reactivity indices approach analysis of the [2+2] cycloaddition of jatrophane skeleton diterpenoids from Euphorbia gaditana Coss to tetracyclic gaditanone

    Phytochemistry, Vol. 180

  3. Discerning the thermal cyclotrimerizations of fluoro- and chloroacetylenes through ELF, NBO descriptors and QTAIM analysis: pseudodiradical character

    Heliyon, Vol. 6, Núm. 7

  4. On Electronegativity, Hardness, and Reactivity Descriptors: A New Property-Oriented Basis Set

    Journal of Physical Chemistry A, Vol. 124, Núm. 23, pp. 4700-4711

  5. Software to obtain spatially localized functions from different radial functions

    Journal of Computer-Aided Molecular Design, Vol. 34, Núm. 3, pp. 267-280

  6. Spatially restricted Double Z-Simplified Box Orbital basis sets: Optimization and comparison with some standard basis sets

    International Journal of Quantum Chemistry, Vol. 120, Núm. 6

2019

  1. A screening DFT study of the para-substituent effect on local hyper-softness in bis(phenoxy-imine) titanium complexes to get insights about their catalytic activity in ethylene polymerization

    Molecular Catalysis, Vol. 469, pp. 57-67

  2. Correlations between Fukui Indices and Reactivity Descriptors Based on Sanderson's Principle

    Journal of Physical Chemistry A, Vol. 123, Núm. 40, pp. 8571-8582