Academic Work

• ORCID
• Google scholar
• ResearchGate
• Scopus

Sites of interest

Sustainable Development Goals

Research interests

• Force field development
• Electrolytes for storage energy devices
• Solvents to improve solubility of IFAs
• Mesoscopic simulations bilayer/water/protein/IFA/ions

Profile

Dr. José Alejandre Ramírez holds a Ph.D., a Master’s degree, and a Bachelor’s degree from the Universidad Autónoma Metropolitana Unidad Iztapalapa. He has completed sabbatical stays at the University of Southampton, England (two years), the Instituto Mexicano del Petróleo (one year), and the University of Cambridge, England (one year).

He serves as a Full-Time Tenured Faculty Researcher at the Universidad Autónoma Metropolitana Unidad Iztapalapa, where he has served as Head of the Department of Chemistry. He is an Emeritus National Researcher in the Sistema Nacional de Investigadoras e Investigadores (SNII).

He has delivered lectures at national and international conferences and published 100 research articles in specialized journals, accumulating over 6,350 citations (h-index of 37 in Google Scholar), with two of his papers ranked among the most read by Mexican authors according to the American Institute of Physics. He has advised 20 undergraduate capstone projects, 11 master’s theses, and 9 doctoral dissertations, and hosted three postdoctoral researchers, four sabbatical scholars, and one visiting professor. He has led applied research projects with Unilever (England), the Instituto Mexicano del Petróleo, and the Centro de Investigación en Polímeros-COMEX.

A promoter of molecular simulation in Mexico, he co-organized 14 national Workshops on Molecular Dynamics and 15 international Meetings on Molecular Simulations. Mathematical algorithms developed by his group have been integrated into widely used global simulation software such as GROMACS (Netherlands), LAMMPS (United States), and DL_MESO (England). His research focuses on understanding molecular interactions and their impact on physicochemical properties, specializing in:

1. Molecular dynamics, Monte Carlo, and dissipative particle dynamics methods.
2. Non-polarizable force fields for polar liquids, ionic liquids, and solids.
3. Electrolytes to enhance ionic conductivity in energy storage devices (lithium and other metal ions) using polar solvents, ionic liquids, and polymers.
4. Solvents to increase drug solubility and release in water using co-crystals and room-temperature ionic liquids.
5. Mesoscopic studies of drug and ion transport across lipid membranes and proteins.
6. Methods for extracting pollutant compounds from gasoline and diesel fuel.

Information provided by the academic staff

Research interests

• Force field development
• Electrolytes for storage energy devices
• Solvents to improve solubility of IFAs
• Mesoscopic simulations bilayer/water/protein/IFA/ions

Academic Work

On the following pages you can consult the research work:

• Google scholar

See publications

• ResearchGate

See publications

• Scopus

See publications

• ORCID

See publications

Other sites of interest

Consult the research work on other websites:

• Academic record on campus

See information

Some examples of publications

Select the bibliographic reference to consult each publication:

Open Access	References	UN SDGs
	Salas, F.J., Núñez-Rojas, E., Alejandre, J. (2025).Parameterization of phenol, benzoic acid and phenolic acids to obtain their solubility in water. Journal of Molecular Liquids,427
OA	Carmona-Espíndola, J., García-Melgarejo, V., Núñez-Rojas, E. and 4 more (...) (2024).ADCHα-I population analysis and constrained dipole moment density functional theory in force fields for molecular simulations. Journal of Chemical Physics,161(14)
OA	Samaniego-Rojas, J.D., Gaumard, R., Alejandre, J. and 3 more (...) (2024).A molecular mechanics implementation of the cyclic cluster model. Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences,79(4) 201-213
	Pozos-García, J., Núñez-Rojas, E., Luis Quiroz-Fabián, J. and 2 more (...) (2024).Efficient search of molecular interaction parameters for polar liquids. Molecular Physics,122(19-20)
OA	Núñez-Rojas, E., Luz, A.P.L., Saint-Martin, H. and 1 more (...) (2024).Fifty Years of Molecular Simulations at UAM and in Mexico. Journal of the Mexican Chemical Society,68(4) 717-742
	Ferrer-Guadalupe, M., Duarte-Mendoza, J., Mendoza-Ambrosio, F.N. and 1 more (...) (2024).Absorption of active pharmaceutical ingredients in a protein/lipid bilayer by dissipative particle dynamics. Molecular Physics,122(21-22)
	Núñez-Rojas, E., Alarcón, K.G., Alejandre, J. (2024).Extraction of N- and S-compounds in gasoline and diesel from ionic liquids: A molecular dynamics study. Journal of Molecular Liquids,397
	Núñez-Rojas, E., González, I., Guzmán-González, G. and 1 more (...) (2023).Molecular dynamics simulations for liquid electrolytes of propylene carbonate with LiTFSI, LiPF6, and LiBF4 salts. Journal of Molecular Liquids,390	\| 7 \|
	Prado-Arroyo, J.L., García-Melgarejo, V., Alejandre, J. (2023).Transferable united atom model for carbohydrates with explicit water: Glucose and sucrose. Journal of Molecular Liquids,385
	Samaniego-Rojas, J.D., Hernández-Segura, L.-I., López-Sosa, L. and 11 more (...) (2022).Chapter 1: QM/MM with Auxiliary DFT in deMon2k. RSC Theoretical and Computational Chemistry Series,2022-(22) 1-54
	Vargas-Olvera, E.C., Salas-Sánchez, F.J., Colin-Molina, A. and 6 more (...) (2022).Molecular Dynamics Studies of Aromatic Guests in Three Isostructural Inclusion Compounds with Molecular Boron–Nitrogen Hosts. Crystal Growth and Design,22(1) 570-584
	García-Melgarejo, V., Núñez-Rojas, E., Alejandre, J. (2021).United atom model via interactions with explicit water (UAMI-EW): Alcohols and ketones. Journal of Molecular Liquids,323
	Martínez-Jiménez, M., Serrano-Ocaña, M., Alejandre, J. (2021).United atom model for ionic liquids: UAM-IL. Journal of Molecular Liquids,329
	Zárate, J.A., Domínguez-Ojeda, E., Sánchez-González, E. and 6 more (...) (2020).Reversible and efficient SO2capture by a chemically stable MOF CAU-10: Experiments and simulations. Dalton Transactions,49(27) 9203-9207
	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)
	García-Melgarejo, V., Alejandre, J., Núñez-Rojas, E. (2020).Parametrization with Explicit Water of Solvents Used in Lithium-Ion Batteries: Cyclic Carbonates and Linear Ethers. Journal of Physical Chemistry B,124(23) 4741-4750	\| 7 \|

Courses taught by the professor in recent trimesters

*Courses are conducted in spanish

Num.	Trim.	Course Name	Level
1	26I	Proyecto Terminal I Fisicoquímica	Licenciatura
2	26I	Fisicoquímica V	Licenciatura
3	25O	Fisicoquímica V	Licenciatura
4	25O	Procesos Dinámicos en Física Molecular I	Posgrado
5	25O	Termodinámica Estadística	Posgrado
6	25P	Introducción al Computo Científico	Posgrado
7	25P	Laboratorio de Fisicoquímica Computacional	Licenciatura
8	25I	Fisicoquímica V	Licenciatura
9	23P	Laboratorio de Fisicoquímica Computacional	Licenciatura
10	23I	Proyecto Terminal II Fisicoquímica	Licenciatura
11	23I	Transformaciones Químicas	Licenciatura
12	23I	Proyecto Terminal II Fisicoquímica	Licenciatura
13	23I	Laboratorio de Fisicoquímica Computacional	Licenciatura
14	23I	Fisicoquímica Computacional	Posgrado
15	22O	Laboratorio de Fisicoquímica Computacional	Licenciatura
16	22O	Métodos de Simulación Molecular	Licenciatura
17	22O	Proyecto Terminal I Fisicoquímica	Licenciatura
18	22O	Proyecto Terminal I Fisicoquímica	Licenciatura
19	22O	Transformaciones Químicas	Licenciatura
20	22P	Laboratorio de Fisicoquímica Computacional	Licenciatura
21	22P	Transformaciones Químicas	Licenciatura
22	22I	Fisicoquímica VII	Licenciatura
23	22I	Laboratorio de Fisicoquímica Computacional	Licenciatura
24	22I	Métodos de Simulación Molecular	Licenciatura
25	22I	Proyecto Terminal II Fisicoquímica	Licenciatura

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