Articles with public access mandates - José L. GázquezLearn more
Not available anywhere: 10
Going beyond the three-state ensemble model: the electronic chemical potential and Fukui function for the general case
M Franco-Pérez, F Heidar-Zadeh, PW Ayers, JL Gázquez, A Vela
Physical Chemistry Chemical Physics 19 (18), 11588-11602, 2017
Mandates: Natural Sciences and Engineering Research Council of Canada
Generalized gradient approximation exchange energy functional with near-best semilocal performance
J Carmona-Espíndola, JL Gázquez, A Vela, SB Trickey
Journal of Chemical Theory and Computation 15 (1), 303-310, 2018
Mandates: US National Science Foundation
Local chemical potential, local hardness, and dual descriptors in temperature dependent chemical reactivity theory
M Franco-Pérez, PW Ayers, JL Gázquez, A Vela
Physical Chemistry Chemical Physics 19 (21), 13687-13695, 2017
Mandates: Natural Sciences and Engineering Research Council of Canada
Thermodynamic justification for the parabolic model for reactivity indicators with respect to electron number and a rigorous definition for the electrophilicity: The essential …
M Franco-Perez, JL Gazquez, PW Ayers, A Vela
Journal of Chemical Theory and Computation 14 (2), 597-606, 2018
Mandates: Natural Sciences and Engineering Research Council of Canada
Average electronic energy is the central quantity in conceptual chemical reactivity theory
M Franco-Pérez, PW Ayers, JL Gázquez
Theoretical Chemistry Accounts 135 (8), 199, 2016
Mandates: Natural Sciences and Engineering Research Council of Canada
Study of organic reactions using chemical reactivity descriptors derived through a temperature-dependent approach
M Franco-Pérez, CA Polanco-Ramírez, JL Gázquez, PW Ayers, A Vela
Theoretical Chemistry Accounts 139, 1-12, 2020
Mandates: Natural Sciences and Engineering Research Council of Canada
Global hybrid exchange energy functional with correct asymptotic behavior of the corresponding potential
J Carmona-Espíndola, JL Gázquez, A Vela, SB Trickey
Theoretical Chemistry Accounts 135, 1-10, 2016
Mandates: US National Science Foundation
Temperature-Dependent Approach to Electronic Charge Transfer
M Franco-Pérez, JL Gázquez, PW Ayers, A Vela
The Journal of Physical Chemistry A 124 (26), 5465-5473, 2020
Mandates: Natural Sciences and Engineering Research Council of Canada
Long-range exchange limit and dispersion in pure silica zeolites
A Albavera-Mata, CM Zicovich-Wilson, JL Gázquez, SB Trickey, A Vela
Theoretical Chemistry Accounts 137, 1-9, 2018
Mandates: US Department of Energy
Conceptual density functional theory in the grand canonical ensemble
JL Gázquez, M Franco‐Pérez, PW Ayers, A Vela
Chemical reactivity in confined systems: Theory, Modelling and Applications …, 2021
Mandates: Natural Sciences and Engineering Research Council of Canada
Available somewhere: 17
Revisiting the definition of the electronic chemical potential, chemical hardness, and softness at finite temperatures
M Franco-Pérez, JL Gázquez, PW Ayers, A Vela
The Journal of chemical physics 143 (15), 2015
Mandates: Natural Sciences and Engineering Research Council of Canada
Local and linear chemical reactivity response functions at finite temperature in density functional theory
M Franco-Pérez, PW Ayers, JL Gázquez, A Vela
The Journal of chemical physics 143 (24), 2015
Mandates: Natural Sciences and Engineering Research Council of Canada
Generalized gradient approximation exchange energy functional with correct asymptotic behavior of the corresponding potential
J Carmona-Espíndola, JL Gázquez, A Vela, SB Trickey
The Journal of Chemical Physics 142 (5), 2015
Mandates: US Department of Energy
Temperature‐dependent approach to chemical reactivity concepts in density functional theory
JL Gázquez, M Franco‐Pérez, PW Ayers, A Vela
International Journal of Quantum Chemistry 119 (2), e25797, 2019
Mandates: Natural Sciences and Engineering Research Council of Canada
Revisiting the definition of local hardness and hardness kernel
CA Polanco-Ramírez, M Franco-Pérez, J Carmona-Espíndola, ...
Physical Chemistry Chemical Physics 19 (19), 12355-12364, 2017
Mandates: Natural Sciences and Engineering Research Council of Canada
Thermodynamic hardness and the maximum hardness principle
M Franco-Pérez, JL Gázquez, PW Ayers, A Vela
The Journal of chemical physics 147 (7), 2017
Mandates: Natural Sciences and Engineering Research Council of Canada
Thermodynamic responses of electronic systems
M Franco-Pérez, PW Ayers, JL Gázquez, A Vela
The Journal of Chemical Physics 147 (9), 2017
Mandates: Natural Sciences and Engineering Research Council of Canada
Local and nonlocal counterparts of global descriptors: the cases of chemical softness and hardness
M Franco-Pérez, CA Polanco-Ramírez, JL Gázquez, PW Ayers
Journal of Molecular Modeling 24, 1-8, 2018
Mandates: Natural Sciences and Engineering Research Council of Canada
Chemical hardness: Temperature dependent definitions and reactivity principles
RA Miranda-Quintana, M Franco-Pérez, JL Gázquez, PW Ayers, A Vela
The Journal of Chemical Physics 149 (12), 2018
Mandates: Natural Sciences and Engineering Research Council of Canada
A PW91-like exchange with a simple analytical form
JC Pacheco-Kato, JM del Campo, JL Gázquez, SB Trickey, A Vela
Chemical Physics Letters 651, 268-273, 2016
Mandates: US National Science Foundation
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