JESUS
SANCHEZ MARQUEZ
Profesor Sustituto Interino
Publicaciones (42) Publicaciones de JESUS SANCHEZ MARQUEZ
2024
-
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
-
Electronegativity equalization principle: new approaches and models for the study of chemical reactivity
Chemical Reactivity Volume 2: Approaches and Applications (Elsevier), pp. 227-242
-
Electronegativity equalization principle: new approaches and models for the study of chemical reactivity
Chemical Reactivity: Volume 2: Approaches and Applications (Elsevier), pp. 227-242
-
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
-
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
-
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
-
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
-
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
-
CuO-containing oil-based nanofluids for concentrating solar power: An experimental and computational integrated insight
Journal of Molecular Liquids, Vol. 325
-
New insights about electronic mechanism of electrocyclic reactions: theoretical study about stereoselectivity in cyclobutenes
Heliyon, Vol. 7, Núm. 4
-
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
-
Property-oriented basis sets for computation of atomization energies
Journal of Computational Chemistry, Vol. 42, Núm. 30, pp. 2154-2162
2020
-
A conceptual DFT analysis of the plausible mechanism of some pericyclic reactions
Structural Chemistry, Vol. 31, Núm. 5, pp. 1745-1756
-
Bond reactivity indices approach analysis of the [2+2] cycloaddition of jatrophane skeleton diterpenoids from Euphorbia gaditana Coss to tetracyclic gaditanone
Phytochemistry, Vol. 180
-
Discerning the thermal cyclotrimerizations of fluoro- and chloroacetylenes through ELF, NBO descriptors and QTAIM analysis: pseudodiradical character
Heliyon, Vol. 6, Núm. 7
-
On Electronegativity, Hardness, and Reactivity Descriptors: A New Property-Oriented Basis Set
Journal of Physical Chemistry A, Vol. 124, Núm. 23, pp. 4700-4711
-
Software to obtain spatially localized functions from different radial functions
Journal of Computer-Aided Molecular Design, Vol. 34, Núm. 3, pp. 267-280
-
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
-
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
-
Correlations between Fukui Indices and Reactivity Descriptors Based on Sanderson's Principle
Journal of Physical Chemistry A, Vol. 123, Núm. 40, pp. 8571-8582