Academic Work

• ORCID
• Google scholar
• Scopus

Sites of interest

• Academic record on campus

Academic Group

• Development and applications of density functional theory

Sustainable Development Goals

Research interests

• Density functional theory
• Chemical reactivity

Profile

Professor José Luis Gázquez Mateos was born in México City in 1948. He did his undergraduate studies in Chemical Engineering in the Faculty of Chemistry of the Universidad Nacional Autónoma de México (UNAM), from 1967 to 1971, and his graduate studies in Theoretical Physical Chemistry (Ph. D.) in The Johns Hopkins University from 1971 to 1976. He returned to México to work in the Faculty of Chemistry of UNAM from 1976 to 1982, and from 1982 to 2001 in the Department of Chemistry of the Universidad Autónoma Metropolitana, Iztapalapa Campus. In both institutions he carried out research and teaching activities. He is Emeritus National Researcher of the National Researchers System.

In the Universidad Autónoma Metropolitana he was Head of the Quantum Chemistry Group (1983-1985), Head of the Department of Chemistry (1985-1989), Dean of the Basic Sciences and Engineering Division (1990-1994), President of the Iztapalapa campus of the Universidad Autónoma Metropolitana (1994-1997) and President of the Universidad Autónoma Metropolitana (1997-2001).

From January 2002 to May 2005 he worked in the Instituto Mexicano del Petróleo, where he was first Academic Coordinator of Graduate Studies and then became Executive Director of Research and Graduate Studies.

His work in research in theoretical chemistry has been focused in the development of density functional theory and its applications to the study of chemical reactivity.

He has 102 research articles in international journals and 8 chapters in books. His work has received over 5,500 citations until December 2021. He has given 43 invited conferences, and has 91 additional presentations in national and international events. He has been advisor of 8 thesis at the doctorate level, 4 at the Masters and 4 at the Bachelors. He has also written books oriented to the teaching of certain subjects.

He has participated in many meetings related with higher education and research in México, and he has formed part of various committees that were established to evaluate programs and projects in various fields of basic sciences.

Since June 2005 he has been working again as professor of the Department of Chemistry of the Division of Basic Sciences and Engineering of the Universidad Autónoma Metropolitana, Iztapalapa Campus. On November 24, 2009, the Academic Council of the Universidad Autónoma Metropolitana named him Distinguished Professor.

Information provided by the academic staff

Research interests

• Density functional theory
• Chemical reactivity

Academic Work

On the following pages you can consult the research work:

• Google scholar

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• Scopus

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• ORCID

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Other sites of interest

Consult the research work on other websites:

• Academic record on campus

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Academic Group

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• Development and applications of density functional theory

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Some examples of publications

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Open Access	References	UN SDGs
	Pantoja-Hernández, M.A., Franco-Pérez, M., Miranda-Quintana, R.A. and 1 more (...) (2023).Perturbed reactivity descriptors in the grand canonical ensemble. Molecular Physics,
	Miranda-Quintana, R.A., Vela, A., De Proft, F. and 2 more (...) (2023).Can we predict ambident regioselectivity using the chemical hardness?. Physical Chemistry Chemical Physics,
	Piedras, A., Carmona-Espíndola, J., Arroyo, R. and 1 more (...) (2023).A conceptual density functional theory approach to substituent effects in fluorescence processes: The case of naphthalimide derivatives. International Journal of Quantum Chemistry,123(18)
	Carmona-Espíndola, J., Gázquez, J.L. (2023).Study of a smooth interpolation between Hirshfeld and iterative Hirshfeld population analyses. Computational and Theoretical Chemistry,1229
OA	Pantoja-Hernández, M.A., Franco-Pérez, M., Miranda-Quintana, R.A. and 1 more (...) (2023).Perturbed reactivity descriptors in the two parabolas model of fractional electron number. Theoretical Chemistry Accounts,142(10)
	Gázquez, J.L., Franco-Pérez, M. (2022).Finite Temperature Conceptual Density Functional Theory. Conceptual Density Functional Theory: Towards a New Chemical Reactivity Theory: Volume 1,1137-160
OA	Carmona-Espíndola, J., Flores, A., Gázquez, J.L. and 2 more (...) (2022).Erratum: Publisher's Note: Hardness of molecules and bandgap of solids from a generalized gradient approximation exchange energy functional (Journal Chemical Physics (2022) 157 (114109) DOI: 10.1063/5.0096678). Journal of Chemical Physics,157(14)
	Carmona-Espíndola, J., Gázquez, J.L. (2022).Charge transfer excitations and constrained density functional theory. Theoretical Chemistry Accounts,141(1)
	Vela, A., Gázquez, J.L., Orozco-Valencia, U. (2022).Charge Transfer Models in Conceptual DFT. Conceptual Density Functional Theory: Towards a New Chemical Reactivity Theory: Volume 1,1209-228
	Carmona-Espíndola, J., Flores, A., Gázquez, J.L. and 2 more (...) (2022).Hardness of molecules and bandgap of solids from a generalized gradient approximation exchange energy functional. Journal of Chemical Physics,157(11)
	Gázquez, J.L., Franco-Pérez, M., Ayers, P.W. and 1 more (...) (2021).Conceptual density functional theory in the grand canonical ensemble. Chemical Reactivity in Confined Systems: Theory, Modelling and Applications,191-211
	Francisco, H.I., Carmona-Espíndola, J., Gázquez, J.L. (2021).Analysis of the kinetic energy functional in the generalized gradient approximation. Journal of Chemical Physics,154(8)
	Carmona-Espíndola, J., Gázquez, J.L. (2021).Perturbation approach to constrained electron transfer in density functional theory. Theoretical Chemistry Accounts,140(7)
OA	Geerlings, P., Chamorro, E., Chattaraj, P.K. and 7 more (...) (2020).Conceptual density functional theory: status, prospects, issues. Theoretical Chemistry Accounts,139(2)
	Carmona-Espíndola, J., Núñez-Rojas, E., Garciá-Melgarejo, V. and 2 more (...) (2020).Constrained dipole moment density functional theory for charge distributions in force fields for the study of molecular fluids. Journal of Chemical Physics,152(12)
OA	Albavera-Mata, A., Botello-Mancilla, K., Trickey, S.B. and 2 more (...) (2020).Generalized gradient approximations with local parameters. Physical Review B,102(3)
	Franco-Pérez, M., Gázquez, J.L., Ayers, P.W. and 1 more (...) (2020).Temperature-Dependent Approach to Electronic Charge Transfer. Journal of Physical Chemistry A,124(26) 5465-5473
	Franco-Pérez, M., Polanco-Ramírez, C.A., Gázquez, J.L. and 2 more (...) (2020).Study of organic reactions using chemical reactivity descriptors derived through a temperature-dependent approach. Theoretical Chemistry Accounts,139(3)
	Carmona-Espíndola, J., Gázquez, J.L., Vela, A. and 1 more (...) (2020).Negative Electron Affinities and Derivative Discontinuity Contribution from a Generalized Gradient Approximation Exchange Functional. Journal of Physical Chemistry A,124(7) 1334-1342
OA	Gázquez, J.L., Franco-Pérez, M., Ayers, P.W. and 1 more (...) (2019).Temperature-dependent approach to chemical reactivity concepts in density functional theory. International Journal of Quantum Chemistry,119(2)
	Carmona-Espíndola, J., Gázquez, J.L., Vela, A. and 1 more (...) (2019).Generalized Gradient Approximation Exchange Energy Functional with Near-Best Semilocal Performance. Journal of Chemical Theory and Computation,15(1) 303-310
	Franco-Pérez, M., Polanco-Ramírez, C.A., Gázquez, J.L. and 1 more (...) (2018).Local and nonlocal counterparts of global descriptors: the cases of chemical softness and hardness. Journal of Molecular Modeling,24(10)
	Albavera-Mata, A., Zicovich-Wilson, C.M., Gázquez, J.L. and 2 more (...) (2018).Long-range exchange limit and dispersion in pure silica zeolites. Theoretical Chemistry Accounts,137(2)
	Orozco-Valencia, U., Gázquez, J.L., Vela, A. (2018).Role of Reaction Conditions in the Global and Local Two Parabolas Charge Transfer Model. Journal of Physical Chemistry A,122(6) 1796-1806
	Franco-Pérez, M., Gázquez, J.L., Ayers, P.W. and 1 more (...) (2018).Thermodynamic dual descriptor. Wuli Huaxue Xuebao/ Acta Physico - Chimica Sinica,34(6) 683-691	\| 7 \|
	Robles, A., Franco-Pérez, M., Gázquez, J.L. and 2 more (...) (2018).Local electrophilicity. Journal of Molecular Modeling,24(9)
	Franco-Pérez, M., Gázquez, J.L., Ayers, P.W. and 1 more (...) (2018).Thermodynamic Justification for the Parabolic Model for Reactivity Indicators with Respect to Electron Number and a Rigorous Definition for the Electrophilicity: The Essential Role Played by the Electronic Entropy. Journal of Chemical Theory and Computation,14(2) 597-606
	Orozco-Valencia, U., Gázquez, J.L., Vela, A. (2018).Reactivity of indoles through the eyes of a charge-transfer partitioning analysis. Wuli Huaxue Xuebao/ Acta Physico - Chimica Sinica,34(6) 692-698
	Miranda-Quintana, R.A., Franco-Pérez, M., Gázquez, J.L. and 2 more (...) (2018).Chemical hardness: Temperature dependent definitions and reactivity principles. Journal of Chemical Physics,149(12)
	Orozco-Valencia, U., Gázquez, J.L., Vela, A. (2018).Global and local charge transfer in electron donor-acceptor complexes. Journal of Molecular Modeling,24(9)
	Zerón, P., Carmona-Espíndola, J., Flores-Leonar, M.M. and 4 more (...) (2018).A Synergetic Experimental and Computational Approach Towards a Better Comprehension of Redox Reactions of N3 Dye [cis-bis(Isothiocyanato)-Ruthenium(II)-bis(2, 2’-Bipyridine-4,4’-Dicarboxylic Acid] in Solution. ChemistrySelect,3(26) 7541-7547
	Franco-Pérez, M., Polanco-Ramírez, C.A., Gázquez, J.L. and 1 more (...) (2018).Reply to the 'Comment on "revisiting the definition of local hardness and hardness kernel"' by C. Morell, F. Guégan, W. Lamine, and H. Chermette,: Phys. Chem. Chem. Phys., 2018, 20, DOI: 10.1039/C7CP04100D. Physical Chemistry Chemical Physics,20(13) 9011-9014
	Franco-Pérez, M., Gázquez, J.L., Ayers, P.W. and 1 more (...) (2017).Thermodynamic hardness and the maximum hardness principle. Journal of Chemical Physics,147(7)	\| 7 \|
	Franco-Pérez, M., Ayers, P.W., Gázquez, J.L. and 1 more (...) (2017).Local chemical potential, local hardness, and dual descriptors in temperature dependent chemical reactivity theory. Physical Chemistry Chemical Physics,19(21) 13687-13695
	Franco-Pérez, M., Ayers, P.W., Gázquez, J.L. and 1 more (...) (2017).Thermodynamic responses of electronic systems. Journal of Chemical Physics,147(9)
	Franco-Pérez, M., Polanco-Ramírez, C.-A., Ayers, P.W. and 2 more (...) (2017).New Fukui, dual and hyper-dual kernels as bond reactivity descriptors. Physical Chemistry Chemical Physics,19(24) 16095-16104
	Polanco-Ramírez, C.A., Franco-Pérez, M., Carmona-Espíndola, J. and 2 more (...) (2017).Revisiting the definition of local hardness and hardness kernel. Physical Chemistry Chemical Physics,19(19) 12355-12364
	Franco-Pérez, M., Heidar-Zadeh, F., Ayers, P.W. and 2 more (...) (2017).Going beyond the three-state ensemble model: The electronic chemical potential and Fukui function for the general case. Physical Chemistry Chemical Physics,19(18) 11588-11602
	Orozco-Valencia, U., Gázquez, J.L., Vela, A. (2017).Donation and back-donation analyzed through a charge transfer model based on density functional theory. Journal of Molecular Modeling,23(7)
	Orozco-Valencia, A.U., Gázquez, J.L., Vela, A. (2017).Global and Local Partitioning of the Charge Transferred in the Parr-Pearson Model. Journal of Physical Chemistry A,121(20) 4019-4029
	Carmona-Espíndola, J., Gázquez, J.L., Vela, A. and 1 more (...) (2016).Temperature effects in static and dynamic polarizabilities from distinct generalized gradient approximation exchange-correlation functionals. Chemical Physics Letters,66477-82
	Carmona-Espíndola, J., Gázquez, J.L., Vela, A. and 1 more (...) (2016).Global hybrid exchange energy functional with correct asymptotic behavior of the corresponding potential. Theoretical Chemistry Accounts,135(5)
	Pacheco-Kato, J.C., Del Campo, J.M., Gázquez, J.L. and 2 more (...) (2016).A PW91-like exchange with a simple analytical form. Chemical Physics Letters,651268-273
	Franco-Pérez, M., Ayers, P.W., Gázquez, J.L. (2016).Average electronic energy is the central quantity in conceptual chemical reactivity theory. Theoretical Chemistry Accounts,135(8)
	Piedras, A., Gómez, B., Carmona-Espíndola, J. and 2 more (...) (2016).Intramolecular charge transfer model in fluorescence processes. Theoretical Chemistry Accounts,135(10)
	Gázquez, J.L., del Campo, J.M., Trickey, S.B. and 2 more (...) (2016).Analysis of Generalized Gradient Approximation for Exchange Energy*. Concepts and Methods in Modern Theoretical Chemistry: Electronic Structure and Reactivity,295-311
OA	Carmona-Espíndola, J., Gázquez, J.L., Vela, A. and 1 more (...) (2015).Generalized gradient approximation exchange energy functional with correct asymptotic behavior of the corresponding potential. Journal of Chemical Physics,142(5)
	Franco-Pérez, M., Gázquez, J.L., Ayers, P.W. and 1 more (...) (2015).Revisiting the definition of the electronic chemical potential, chemical hardness, and softness at finite temperatures. Journal of Chemical Physics,143(15)	\| 7 \|
	Franco-Pérez, M., Ayers, P.W., Gázquez, J.L. and 1 more (...) (2015).Local and linear chemical reactivity response functions at finite temperature in density functional theory. Journal of Chemical Physics,143(24)	\| 7 \|
	Franco-Pérez, M., Gázquez, J.L., Vela, A. (2015).Electronic chemical response indexes at finite temperature in the canonical ensemble. Journal of Chemical Physics,143(2)
	Gázquez, J.L., Gómez, B., Hinojosa, F.D. and 1 more (...) (2014).Evaluation of hardness in Kohn-Sham theory with local density and generalized gradient approximations. Indian Journal of Chemistry - Section A Inorganic, Physical, Theoretical and Analytical Chemistry,53(8-9) 949-957
	Morell, C., Gázquez, J.L., Vela, A. and 2 more (...) (2014).Revisiting electroaccepting and electrodonating powers: Proposals for local electrophilicity and local nucleophilicity descriptors. Physical Chemistry Chemical Physics,16(48) 26832-26842
	Gázquez, J.L., Vela, A., Chattaraj, P.K. (2013).Local hardness equalization and the principle of maximum hardness. Journal of Chemical Physics,138(21)

Courses offered

*Courses are conducted in spanish

Num.	Trim.	Course Name	Level
1	23O	Trabajo de Investigación VI	Posgrado
2	23P	Trabajo de Investigación V	Posgrado
3	23I	Trabajo de Investigación IV	Posgrado
4	22O	Trabajo de Investigación III	Posgrado
5	22P	Introducción al Computo Científico	Posgrado
6	22P	Trabajo de Investigación II	Posgrado
7	22P	Trabajo de Investigación VI	Posgrado
8	22I	Estructura Atómica y Molecular	Posgrado
9	22I	Trabajo de Investigación I	Posgrado
10	22I	Trabajo de Investigación V	Posgrado
11	21O	Introducción al Computo Científico	Posgrado
12	21O	Introducción a la Investigación III	Posgrado
13	21O	Trabajo de Investigación IV	Posgrado
14	21P	Métodos Matemáticos para Fisicoquímica	Posgrado
15	21P	Temas Selectos de Fisicoquímica Teórica	Posgrado
16	21P	Introducción a la Investigación II	Posgrado
17	21P	Trabajo de Investigación III	Posgrado
18	21I	Estructura Atómica y Molecular	Posgrado
19	21I	Métodos Matemáticos para Fisicoquímica	Posgrado
20	21I	Introducción a la Investigación I	Posgrado
21	21I	Trabajo de Investigación II	Posgrado
22	20O	Estructura Atómica y Molecular	Posgrado
23	20O	Trabajo de Investigación I	Posgrado
24	20P	Teoría de Funcionales de la Densidad	Posgrado
25	20P	Introducción a la Investigación III	Posgrado
26	20I	Estructura Atómica y Molecular	Posgrado
27	20I	Temas Selectos de Fisicoquímica Teórica	Posgrado
28	20I	Introducción a la Investigación II	Posgrado

Information provided by the Dirección de Sistemas Escolares

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