José L. Gázquez

Universidad Autónoma Metropolitana — Mexico

Physics and Astronomy · Physical Sciences

35h-index5.6kcitations132works2.52yr avg
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Research Topics

Advanced Chemical Physics Studies(78), Spectroscopy and Quantum Chemical Studies(38), Chemical Thermodynamics and Molecular Structure(20), Molecular Junctions and Nanostructures(19), Machine Learning in Materials Science(18)

Publications132 total

Global, local and non-local reactivity descriptors in conceptual density functional theory
Journal of Chemical Sciences·2025
An elementary derivation of the “|Δμ| big is good” rule and its implications in several reactivity principles
The Journal of Chemical Physics·2025· 3 cited
Author response for "Generalized Quadratic Model for Charge Transfer"
2025
Constrained dipole moment density functional theory for the calculation of the charge-transfer energy in non-covalent complexes
The Journal of Chemical Physics·2025· 1 cited
Charge Transfer Is Promoted by Electronic Heat Exchange in Atoms and Molecules
The Journal of Physical Chemistry Letters·2025· 2 citedOpen Access
Generalized quadratic model for charge transfer
Physical Chemistry Chemical Physics·2025· 2 citedOpen Access
Charge-transfer energy through the dipole moment
The Journal of Chemical Physics·2024· 4 citedOpen Access
Author response for "Temperature and External Fields in Conceptual Density Functional Theory"
2024
ADCH<i>α</i>-I population analysis and constrained dipole moment density functional theory in force fields for molecular simulations
The Journal of Chemical Physics·2024· 4 citedOpen Access
Local and Nonlocal Descriptors of the Site and Bond Chemical Reactivity of Molecules
2024· 4 citedOpen Access
Temperature and external fields in conceptual density functional theory
Chemical Science·2024· 8 citedOpen Access
Study of a smooth interpolation between Hirshfeld and iterative Hirshfeld population analyses
Computational and Theoretical Chemistry·2023· 9 cited
Perturbed reactivity descriptors in the two parabolas model of fractional electron number
Theoretical Chemistry Accounts·2023· 2 cited
Perturbed reactivity descriptors in the two parabolas model of fractional electron number
Research Square (Research Square)·2023Open Access
Perturbed reactivity descriptors in the grand canonical ensemble
Molecular Physics·2023· 6 cited
Can we predict ambident regioselectivity using the chemical hardness?
2023Open Access
Can we predict ambident regioselectivity using the chemical hardness?
Physical Chemistry Chemical Physics·2023· 3 cited
A conceptual density functional theory approach to substituent effects in fluorescence processes: The case of naphthalimide derivatives
International Journal of Quantum Chemistry·2022· 2 cited
Publisher’s Note: “Hardness of molecules and bandgap of solids from a generalized gradient approximation exchange energy functional” [J. Chem. Phys. 157, 114109 (2022)]
The Journal of Chemical Physics·2022
Hardness of molecules and bandgap of solids from a generalized gradient approximation exchange energy functional
The Journal of Chemical Physics·2022· 6 cited
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Frequent Co-authors

Alberto Vela(28), Paul W. Ayers(14), Marco Franco‐Pérez(14), Francisco Méndez(5), S. B. Trickey(5), Marcelo Galván(4), Jorge M. del Campo(4), Javier Carmona‐Espíndola(3), Pratim Kumar Chattaraj(2), Carlos A. Polanco-Ramírez(2), Jaime Keller(2), Ángel Ulises Orozco-Valencia(2), Andrés Cedillo(1), Paul Geerlings(1), Eduardo Chamorro(1), Frank De Proft(1), Shubin Liu(1), Christophe Morell(1), Alejandro Toro‐Labbé(1), Badhin Gómez(1)