JP Lima, GS Pradella, LA Licks, FA Santos, TJ Lopes, E García-Hernández, A Bonilla-Petriciolet (2025) New carbonaceous adsorbent from pepper long leaves after extraction by steam distillation and its application in the sequestration of methylene blue. Biomass Conversion and Biorefinery. Accepted

https://doi.org/10.1007/s13399-025-06897-8

PB Romero-Vázquez, S López Moreno (2025) First-Principles Study of Crystallographic, Electronic, Elastic, Mechanical, and Vibrational Properties of Scheelite Perrhenates 𝐴ReO4 (𝐴=Na, Ag,K, Tl, Rb, Cs). Materials Chemistry and Physics 345:131211.

https://doi.org/10.1016/j.matchemphys.2025.131211

N Brígido-Salvador, L Palomino-Asencio, R Catarino-Centeno, PB Romero-Vázquez, LG Elvir-Padilla, E García-Hernández, (2025) Capture of geogenic pollutants through Borophene B36: In silico analysis from a DFT approach. Next Materials  8:100909

https://doi.org/10.1016/j.nxmate.2025.100909

E García-Hernández, (2025) Unveiling the chlorinated aliphatic hydrocarbon contaminants sensing properties of the biphenylene network through DFT calculations. Journal of Molecular Graphics and Modelling 140:109099.

https://doi.org/10.1016/j.jmgm.2025.109099

E García-Hernández, R Catarino-Centeno,  Cristina Cuautli, H Suárez-Hernández (2025) Recent Advances in the Removal of Neonicotinoid Insecticides: Classical Approaches and Nanomaterial Applications. Discover Chemistry 2:101.

https://doi.org/10.1007/s44371-025-00159-2

E García-Hernández, FJ Torres, D Cortés-Arriagada, J Nochebuena (2025) Understanding the co-adsorption mechanism between nanoplastics and neonicotinoid insecticides from an atomistic perspective. Journal of Molecular Modeling 31:140.

https://doi.org/10.1007/s00894-025-06364-1

FG Quintero-Álvarez, DI Mendoza-Castillo, M Almási, E García-Hernández, L Palomino-Asencio, C Cuautli, CJ Durán-Valle, M Adame-Pereira, A Bonilla-Petriciolet (2025) Lanthanide-based metal-organic frameworks MOF-76 for the depollution of xenobiotics from water: Arsenic and fluoride adsorption properties and multi-anionic mechanism analysis. Journal of Molecular Structure 1338:142113.

https://doi.org/10.1016/j.molstruc.2025.142113

R Catarino-Centeno, E García-Hernández (2025) The effect of solvent, graft density, and actuators‐lubricants on the evaluation of friction and viscosity of slip additives. Journal of Vinyl and Additive Technology 31:531-543.

 https://doi.org/10.1002/vnl.22189

E García-Hernández, AM García-Crisóstomo, L Palomino-Asencio, C Cuautli, SM. Mejía, E Shakerzadeh, R Catarino-Centeno  (2024) Impact of the edge of boron-nitride dots on the adsorption of clothianidin and dinotefuran insecticides. Computational and Theoretical Chemistry 1239:114806.

https://doi.org/10.1016/j.comptc.2024.114806

DI Mendoza-Castillo, JC Tapia-Picazo, G Manso-Tápanes, L Palomino-Asencio, E García-Hernández, A Bonilla-Petriciolet (2024) Surface properties of activated carbon fibers obtained from polyacrylonitrile and methyl acrylate: Experimental and simulation studies for lead and acid blue 25 dye adsorption from water. Journal of Molecular Liquids 410:125621.

https://doi.org/10.1016/j.molliq.2024.125621

E García-Hernández (2024) The Computational Chemistry in Adsorption Studies: The Cases of Drug Carriers and Biosensors. In Frontiers in Computational Chemistry Vol 7 43-77.

https://doi.org/10.2174/9789815179033124070001

L Palomino-Asencio, E García-Hernández, E Shakerzadeh, E Chigo-Anota (2024) Boron-nitride nanostructures for the detection of harmful gases (CO, CO2, H2S, N2O, and SO2). Computational and Theoretical Chemistry 1236:114613.

https://doi.org/10.1016/j.comptc.2024.114613

LA Miranda-Yañez,  R Patiño-Herrera, R Catarino-Centeno, E Escamilla Silva, LA Alcaraz Caracheo, E Pérez (2023) Improving the bond strength of a new polyvinyl chloride (PVC)-based adhesive. International Journal of Adhesion and Adhesives 127:103500.

https://doi.org/10.1016/j.ijadhadh.2023.103500

G Hilario-Acuapan, Rosalba Patiño-Herrera, E García-Hernández, R Catarino-Centeno (2023) Evaluation of the local kinetics of a colloidal system through diffusion-sedimentation phenomena: A numerical approach. Colloids and Polymer Science 301:1437-1448.

https://doi.org/10.1007/s00396-023-05160-8

FG Quintero-Álvarez, A Soto-Castillo, DI Mendoza-Castillo, CK Rojas-Mayorga, L Palomino-Asencio, E García-Hernández, IA Aguayo-Villareal, A Bonilla-Petriciolet (2023) A theoretical chemistry framework to unravel the monolayer adsorption of geogenic anions on UiO-66 and ZiF- 8 organometallic structures. Journal of Molecular Liquids 388:122804.

https://doi.org/10.1016/j.molliq.2023.122804

C Cuautli, M Loeza-Ruano, L Palomino-Asencio, E García-Hernández (2023) DFT analysis of the adsorption of bisphenol A (BPA) on pristine and oxidized phosphorene. Journal of Molecular Modeling 29:279.

https://doi.org/10.1007/s00894-023-05687-1

JP Lima, SV Besegatto, F Villanueva-Mejía, E García-Hernández, A Bonilla-Petriciolet, TJ Lopes (2023) Binary adsorption isotherms of methylene blue and crystal violet on mandarin peels: Prediction via detailed multivariate calibration and density functional theory (DFT). Environmental Science and Pollution Research 30:92436-92450.

 https://doi.org/10.1007/s11356-023-28873-3

FG Quintero-Álvarez, DI Mendoza-Castillo, CK Rojas-Mayorga, E García-Hernández, IA Aguayo-Villareal, A Bonilla-Petriciolet (2023) Mechanism, interfacial interactions and thermodynamics of the monolayer adsorption of trace geogenic pollutants from water using mil metal-organic frameworks: Fluorides and arsenates. Journal of Molecular Liquids 380:121665.

 https://doi.org/10.1016/j.molliq.2023.121665

ND González-Enriquez, R Patiño‐Herrera, R Catarino‐Centeno, G Palestino, A Almendárez-Camarillo, E Pérez(2023) Hydrophobization of hair to improve the interfacial adhesion between hair and high-density polyethylene. Polymer Engineering & Science 63(1):219-229.

https://doi.org/10.1002/pen.26199

E García-Hernández (2023) Pristine and X-doped (X=B,N) phosphorene as platform materials to the removal of phenol: A theoretical insight. Journal of Molecular Liquids 374:121280.

 https://doi.org/10.1016/j.molliq.2023.121280

A Flores-López, B Sosa-Martínez, JM Méndez-Alonso, R Catarino-Centeno, E García-Hernández (2022) Adaptación de la Tabla Periódica al Náhuatl: una propuesta para la enseñanza y la inclusión. Educación Química 33(4):x

. https://doi.org/10.1002/cphc.202200310

L Palomino-Asencio, E Chigo-Anota, E García-Hernández (2022) Insights on α-glucose biosensors/carriers based on Boron-Nitride nanomaterials from an atomistic and electronic point of view. ChemPhysChem 22:e202200310.

 https://doi.org/10.1002/cphc.202200310

R Catarino-Centeno, R Patiño-Herrera, E García-Hernández, J Pérez-López (2022) Fractal Dimension Analysis: A link between Porous Polystyrene Films Patterns and Cancer Cell Patterns. Polymer Engineering and Science 62(10):3269-3278.

 https://doi.org/10.1002/pen.26101

L Palomino-Asencio, E García-Hernández, E Chigo-Anota (2022) Lauric acid adsorption on specific boron nitride fullerenes and the chemical influence of homonuclear bonds: A theoretical approach. New Journal of Chemistry 46:10710-10715.

 https://doi.org/10.1039/D2NJ01379G

DE Ortega, D Cortés-Arriagada, E García-Hernández (2022) Tailoring the Arsenic(III) Removal Ability from Water using Metal-Organic Frameworks via Metal Exchange – A Computational Study. Journal of Molecular Liquids 358:119167.

 https://doi.org/10.1016/j.molliq.2022.119167

E García-Hernández, A Flores-López, MA García-Contreras, L Palomino-Asencio, R Catarino-Centeno (2022) Theoretical analysis of the uptake of CO, CO2, and NO2 on pristine and BN-doped carbon nanocones. Chemical Physics Letters 795:139531.

 https://doi.org/10.1016/j.cplett.2022.139531

E García-Hernández, E Chigo-Anota. (2021) Structural defects on (5,5) single-walled carbon nanotubes: impact on their electronic properties and chemical reactivity from a DFT perspective. Physica E: Low-dimensional Systems and Nanostructures 134:114874.

 https://doi.org/10.1016/j.physe.2021.114874 

R Catarino-Centeno, MA Waldo-Mendoza, E García-Hernández, E Pérez. (2021) Relationship between the coefficient of friction of additive in the bulk and chain graft surfaces density through a difussion process: erucamide – stearyl erucamide mixtures in polypropylene films. Journal of Vinyl and Additive Technology 27(2):459-466.

 https://doi.org/10.1002/vnl.21820

A Baustista-Hernández, W Ibarra-Hernández, F Severiano, E García-Hernández, E Chigo-Anota, M Salazar-Villanueva (2021) Physical-chemical properties of (Znm)@C60 and (Znm)@C70 endohedral metallofullerenes (m=1-5): A DFT approach. Surfaces and Interfaces 23:101012.

 https://doi.org/10.1016/j.surfin.2021.101012

E García-Hernández, L Palomino-Asencio, R Catarino-Centeno, J Nochebuena, D Cortés-Arriagada, E Chigo-Anota (2021) In silico study of the adsorption of acetamiprid on functionalized carbon nanocones. Physica E: Low-dimensional Systems and Nanostructures 128:114516.

 https://doi.org/10.1016/j.physe.2020.114516

L Palomino-Asencio, E García-Hernández, M Salazar-Villanueva, E Chigo-Anota (2021) B12N12 nanocages with homonuclear bonds as a promising material in the removal/degradation of the insecticide imidacloprid. Physica E: Low-dimensional Systems and Nanostructures 126:114456.

 https://doi.org/10.1016/j.physe.2020.114456

A Pérez-González, E García-Hernández, E Chigo-Anota (2020) The antioxidant capacity of an imidazole alkaloids family through single electron transfer reactions. Journal of Molecular Modeling 26:321.

 https://doi.org/10.1007/s00894-020-04583-2

E García-Hernández, E Salazar-García, Ehsan Shakerzadeh, E Chigo-Anota (2020) Effect of dehydrogenated hydrocarbon doping on the electronic properties of graphene-type nanosheets. Physics Letters A 384:126702.

 https://doi.org/10.1016/j.physleta.2020.126702

L Palomino-Asencio, A Ramírez-Torres, J Avelar, J Garza, E García-Hernández (2019) Functionalized graphene pieces to trap the insecticide imidacloprid: a theoretical analysis. Journal of Molecular Modeling 25:117.

 https://doi.org/10.1007/s00894-019-4016-5

E Salazar-García, L Palomino-Asencio, E García-Hernández (2018) Adsorption of neonicotinoids using fullerene – like structures: A DFT study. NovaScientia 10(21):326-343.

 https://doi.org/10.21640/ns.v10i21.1572

JA Salazar López, MA Villanueva Lendechy, E García-Hernández, GA Soto Ojeda (2018) Actividad antiinflamatoria in vitro de los extractos etanólico y hexánico de tallos de Cuscuta jalapensis Schltdl. Investigación y Ciencia de la UAA 75:20-27.

E García-Hernández, J Garza (2017) Reactivity sites in dopamine depend on its intramolecular hydrogen bond. Journal of the Mexican Chemical Society 61(3):222-228.  

https://doi.org/10.29356/jmcs.v61i3.348  

E García-Hernández, R Flores-Moreno, A Vázquez-Mayagoitia, R Vargas, J Garza (2017) Initial stages of the degradation of three common neonicotinoids: Theoretical prediction of charge transfer sites. New Journal of Chemistry 41:965-974.

 https://doi.org/10.1039/C6NJ02655A

• E Torres Cruz, GA Soto Ojeda, L Palomino Asencio, E García Hernández (2017) Estudio ab initio de la capacidad antioxidante de una familia de alcaloides imidazólicos versus flavonoides. Investigación y Ciencia de la UAA 72:30-35.