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Marco Franco-Pérez
Marco Franco-Pérez
Facultad de Química, UNAM
Dirección de correo verificada de comunidad.unam.mx
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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), 154103, 2015
722015
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), 244117, 2015
562015
First-Principles Prediction of the pKas of Anti-inflammatory Oxicams
J Ho, ML Coote, M Franco-Pérez, R Gómez-Balderas
The Journal of Physical Chemistry A 114 (44), 11992-12003, 2010
492010
An explicit approach to conceptual density functional theory descriptors of arbitrary order
F Heidar-Zadeh, M Richer, S Fias, RA Miranda-Quintana, M Chan, ...
Chemical Physics Letters 660, 307-312, 2016
452016
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
382019
Thermodynamic hardness and the maximum hardness principle
M Franco-Pérez, JL Gázquez, PW Ayers, A Vela
The Journal of chemical physics 147 (7), 074113, 2017
292017
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
282017
Thermodynamic responses of electronic systems
M Franco-Pérez, PW Ayers, JL Gázquez, A Vela
The Journal of Chemical Physics 147 (9), 094105, 2017
272017
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
272017
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
252017
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-Pérez, JL Gázquez, PW Ayers, A Vela
Journal of Chemical Theory and Computation 14 (2), 597-606, 2018
242018
Electronegativities of Pauling and Mulliken in density functional theory
M Franco-Pérez, JL Gázquez
The Journal of Physical Chemistry A 123 (46), 10065-10071, 2019
232019
Average electronic energy is the central quantity in conceptual chemical reactivity theory
M Franco-Pérez, PW Ayers, JL Gázquez
Theoretical Chemistry Accounts 135 (8), 1-8, 2016
232016
Electronic chemical response indexes at finite temperature in the canonical ensemble
M Franco-Pérez, JL Gázquez, A Vela
The Journal of Chemical Physics 143 (2), 024112, 2015
172015
Local electrophilicity
A Robles, M Franco-Pérez, JL Gázquez, C Cárdenas, P Fuentealba
Journal of Molecular Modeling 24 (9), 1-12, 2018
162018
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), 124110, 2018
142018
[Cu (H2O) n] 2+(n= 1–6) complexes in solution phase: a DFT hierarchical study
EA Galván-García, E Agacino-Valdés, M Franco-Pérez, ...
Theoretical Chemistry Accounts 136 (3), 1-14, 2017
142017
New Fukui, dual and hyper-dual kernels as bond reactivity descriptors
M Franco-Pérez, CA Polanco-Ramírez, PW Ayers, JL Gázquez, A Vela
Physical Chemistry Chemical Physics 19 (24), 16095-16104, 2017
142017
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 (10), 1-8, 2018
132018
Thermodynamic dual descriptor
FP Marco, M FRANCO-PÉREZ, JL GÁZQUEZ, WA Paul, A VELA
物理化学学报 34 (6), 683-391, 2018
122018
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