Academic Work

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Sites of interest

Sustainable Development Goals

Research interests

• Theoretical Study of Materials for Energy Storage
• Evaluation and Use of Chemical Reactivity Criteria Using Density Functional Theory
• Ab-Initio Molecular Dynamics
• Application of the Grand Canonical Ensemble Kohn-Sham Method to Electrochemical Processes
• Electronic Structure of Biomolecules

Profile

Professor Marcelo E. Galván Espinosa studied for a Bachelor's Degree in Chemistry at the Faculty of Chemistry of the Universidad Nacional Autónoma de México (UNAM). He obtained his Ph.D. in the Division of Basic Sciences and Engineering of the Universidad Autónoma Metropolitana (UAM) Iztapalapa Campus in 1988. He did a postdoctoral stay in the Massachusetts Institute of Technology Physics Department from 1991 to 1993.

He is a professor attached to the Theoretical Physical Chemistry Group of the Department of Chemistry of the UAM Iztapalapa Campus.

His research lines have been, 1) the study of the electronic structure and reactivity of molecules and biomolecules; 2) adsorption of atoms and molecules on metal surfaces; 3) study of response coefficients in spin-dependent models; 4) studies of ab-initio molecular dynamics; 5) electronic structure of materials for energy storage.

He has been an advisor to more than ten graduate students in chemistry from the UAM Iztapalapa Campus and has published more than 60 research articles in international journals. He has been a referee of the following journals: Journal of the American Chemical Society; Journal of Physical Chemistry A and B; Chemical Physics Letters; Journal of Chemical Physics; Journal of Molecular Structure (THEOCHEM); and Journal of the Mexican Chemical Society.

For CONACYT, he has been an academic evaluator of research projects, postgraduate programs, and national laboratories. At the international level, he has been an evaluator of research projects for the governments of Chile and Colombia. He is a member of The Mexican Chemical Society, the Mexican Academy of Sciences, and the American Chemical Society.

Information provided by the academic staff

Research interests

• Theoretical Study of Materials for Energy Storage
• Evaluation and Use of Chemical Reactivity Criteria Using Density Functional Theory
• Ab-Initio Molecular Dynamics
• Application of the Grand Canonical Ensemble Kohn-Sham Method to Electrochemical Processes
• Electronic Structure of Biomolecules

Academic Work

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Some examples of publications

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Open Access	References	UN SDGs
OA	Islas-Vargas, C., Guevara-García, A., Galván, M. (2025).The Use of Grand Canonical Density Functional Theory Global and Local Reactivity Parameters to Study Electrochemical Processes in Energy Storage Materials. Journal of the Mexican Chemical Society,69(1) 268-292
OA	Castro, G., Cruz-Borbolla, J., Galván, M. and 6 more (...) (2024).Hydrodesulfurization of Dibenzothiophene: A Machine Learning Approach. ChemistryOpen,13(9)
	Perea-Ramírez, L.I., Zerón, P., Zárate-Hernández, L.Á. and 5 more (...) (2024).Theoretical study of the oxidative desulfurization reaction in sulfur compounds present in crude oil. Computational and Theoretical Chemistry,1241
OA	Adasme-Carreño, F., Ochoa-Calle, A., Galván, M. and 1 more (...) (2024).Conformational preference of dipeptide zwitterions in aqueous solvents. Physical Chemistry Chemical Physics,26(10) 8210-8218
	Islas-Vargas, C., Guevara-García, A., Galván, M. (2024).Redox properties of PbO2, IrO2 and SnO2 (110) surfaces with an adsorbed OH molecule: a chemical reactivity study in the grand canonical ensemble. Theoretical Chemistry Accounts,143(4)	\| 6 \|
	Islas-Vargas, C., Guevara-García, A., Galván, M. (2024).Adsorption grand potential of OH on metal oxide surfaces. Journal of Molecular Modeling,30(11)
	Castro, G., Valente, J.S., Galván, M. and 1 more (...) (2022).Activated layered double hydroxides: assessing the surface anion basicity and its connection with the catalytic activity in the cyanoethylation of alcohols. Physical Chemistry Chemical Physics,24(38) 23507-23516
	Sierra-Uribe, J.H., Islas-Vargas, C., Guevara-García, A. and 4 more (...) (2021).Effects of Intra-Structural Interactions of Indium Hexacyanoferrate on the Li+and K+Intercalation Potential. Journal of the Electrochemical Society,168(10)	\| 7 \|
	Cuautli, C., Romero-Ibarra, I., Vazquez-Arenas, J. and 1 more (...) (2021).Determination of active sites on Na2SiO3 and Li2SiO3 catalysts for methanol dissociation and methoxide stabilization concerning biodiesel production. Fuel,298	\| 7 \|
	Islas-Vargas, C., Guevara-García, A., Galván, M. (2021).Electronic structure behavior of PbO2, IrO2, and SnO2metal oxide surfaces (110) with dissociatively adsorbed water molecules as a function of the chemical potential. Journal of Chemical Physics,154(7)
	Ochoa-Calle, A., Guevara-Garciá, A., Vazquez-Arenas, J. and 2 more (...) (2020).Establishing the Relationship between Quantum Capacitance and Softness of N-Doped Graphene/Electrolyte Interfaces within the Density Functional Theory Grand Canonical Kohn-Sham Formalism. Journal of Physical Chemistry A,124(3) 573-581

Courses taught by the professor in recent trimesters

*Courses are conducted in spanish

Num.	Trim.	Course Name	Level
1	26I	Estructura Atómica y Molecular	Posgrado
2	25O	Fisicoquímica II	Licenciatura
3	25O	Teoría de Funcionales de la Densidad	Licenciatura
4	25P	Laboratorio de Fisicoquímica Computacional	Licenciatura
5	25I	Trabajo de Investigación VI	Posgrado
6	24O	Trabajo de Investigación V	Posgrado
7	24P	Trabajo de Investigación IV	Posgrado
8	24P	Trabajo de Investigación IV	Posgrado
9	24I	Trabajo de Investigación III	Posgrado
10	23O	Laboratorio de Fisicoquímica Computacional	Licenciatura
11	23O	Trabajo de Investigación II	Posgrado
12	23O	Estructura Atómica y Molecular	Posgrado
13	23P	Fisicoquímica II	Licenciatura
14	23P	Laboratorio de Fisicoquímica Computacional	Licenciatura
15	23P	Trabajo de Investigación I	Posgrado
16	23I	Estructura Atómica y Molecular	Posgrado
17	22O	Cinética y Dinámica Química	Posgrado
18	22O	Fisicoquímica II	Licenciatura
19	22P	Enlace Químico	Posgrado
20	22I	Fisicoquímica II	Licenciatura

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