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Jesús Sánchez-Márquez
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Experimental and theoretical study of the electronic properties of Cu-doped anatase TiO 2
J Navas, A Sánchez-Coronilla, T Aguilar, NC Hernández, ...
Physical Chemistry Chemical Physics 16 (8), 3835-3845, 2014
1282014
Introducing “UCA-FUKUI” software: reactivity-index calculations
J Sánchez-Márquez, D Zorrilla, A Sánchez-Coronilla, DM de los Santos, ...
Journal of molecular modeling 20, 1-13, 2014
1132014
On electronegativity, hardness, and reactivity descriptors: a new property-oriented basis set
J Sánchez-Márquez, V García, D Zorrilla, M Fernández
The Journal of Physical Chemistry A 124 (23), 4700-4711, 2020
202020
Interface-inspired formulation and molecular-level perspectives on heat conduction and energy storage of nanofluids
I Carrillo-Berdugo, D Zorrilla, J Sánchez-Márquez, T Aguilar, JJ Gallardo, ...
Scientific Reports 9 (1), 7595, 2019
202019
New advances in conceptual-DFT: an alternative way to calculate the Fukui function and dual descriptor
J Sánchez-Márquez
Journal of Molecular Modeling 25, 1-7, 2019
182019
Correlations between Fukui indices and reactivity descriptors based on Sanderson’s principle
J Sánchez-Márquez
The Journal of Physical Chemistry A 123 (40), 8571-8582, 2019
162019
Introducing new reactivity descriptors:“Bond reactivity indices.” Comparison of the new definitions and atomic reactivity indices
J Sánchez-Márquez
The Journal of Chemical Physics 145 (19), 2016
152016
On the determination of bond lengths by ab initio methods: estimation of errors and some improvements
J Sánchez Márquez, M Fernández Núñez
Journal of Molecular Structure: THEOCHEM 624, 239–249, 2003
152003
Introducing a new bond reactivity index: Philicities for natural bond orbitals
J Sánchez-Márquez, D Zorrilla, V García, M Fernández
Journal of Molecular Modeling 24, 1-16, 2018
142018
CuO-containing oil-based nanofluids for concentrating solar power: an experimental and computational integrated insight
E Torres, I Carrillo-Berdugo, D Zorrilla, J Sánchez-Márquez, J Navas
Journal of Molecular Liquids 325, 114643, 2021
122021
Cu (II)-doped TiO2 nanoparticles as photoelectrode in dye-sensitized solar Cells: Improvement of open-circuit voltage and a light scattering effect
J Navas, T Aguilar, C Fernández-Lorenzo, R Alcántara, DLM De Santos, ...
Science of Advanced Materials 6 (3), 473-482, 2014
112014
A conceptual DFT analysis of the plausible mechanism of some pericyclic reactions
A Morales-Bayuelo, J Sánchez-Márquez, G Jana, PK Chattaraj
Structural Chemistry, 1-12, 2020
102020
Convergent study of Ru–ligand interactions through QTAIM, ELF, NBO molecular descriptors and TDDFT analysis of organometallic dyes
A Sánchez-Coronilla, J Sánchez-Márquez, D Zorrilla, EI Martín, ...
Molecular Physics 112 (15), 2063-2077, 2014
92014
New insights in conceptual DFT: New model for the calculation of local reactivity indices based on the Sanderson's principle
J Sánchez‐Márquez, V García, D Zorrilla, M Fernández
International Journal of Quantum Chemistry 119 (7), e25844, 2019
72019
Simplified Box Orbitals (SBO) for H To Ar atoms: Exact expressions, SBO‐3G approximations, and relations with the ZDO approximation
V García, D Zorrilla, J Sánchez‐Márquez, M Fernández‐Núñez
International Journal of Quantum Chemistry 116 (17), 1303-1312, 2016
72016
Quasi‐random integration in quantum chemistry: Efficiency, stability, and application to the study of small atoms and molecules constrained in spherical boxes
DZ Cuenca, JS Márquez, MF Núñez, RR Huertas
International Journal of Quantum Chemistry 107 (4), 879-893, 2007
72007
Synthesis of pyrazolo-fused 4-azafluorenones in an ionic liquid. mechanistic insights by joint studies using dft analysis and mass spectrometry
E Polo, V Arce-Parada, XA López-Cortés, J Sánchez-Márquez, ...
Catalysts 9 (10), 820, 2019
62019
Introducing a new methodology for the calculation of local philicity and multiphilic descriptor: an alternative to the finite difference approximation
J Sánchez-Márquez, D Zorrilla, V García, M Fernández
Molecular Physics 116 (13), 1737-1748, 2018
62018
New insights about electronic mechanism of electrocyclic reactions: theoretical study about stereoselectivity in cyclobutenes
A Morales-Bayuelo, J Sánchez-Márquez
Heliyon 7 (4), 2021
52021
Bond reactivity indices approach analysis of the [2+ 2] cycloaddition of jatrophane skeleton diterpenoids from Euphorbia gaditana Coss to tetracyclic gaditanone
ME Flores-Giubi, JM Botubol-Ares, MJ Durán-Peña, F Escobar-Montaño, ...
Phytochemistry 180, 112519, 2020
52020
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