Publications
112 works published between 2008 and 2026, linked to the original version.
2026
A Practical Derivation of Momentum Matrix Elements from ABINIT Wavefunctions
Figshare (2026)Preprint
Microplastics in bottled water sold in Mexico: Occurrence, polymer composition and human exposure assessment
Journal of Hazardous Materials: Plastics 5, 100078 (2026)
PDF (opens external site)doi:10.1016/j.hazmp.2026.100078 (opens external site)
Activación de celdas solares de películas delgadas CdS/CdTe mediante CdCl2 y CHClF2: Implicaciones para la sostenibilidad y los ecosistemas urbanos
Territorio, comunidad y tecnología para la sustentabilidad: Vivienda, alimentación y ecosistemas urbanos en transformación, 206–217 (2026)Chapter
PDF (opens external site)doi:10.22533/at.ed.58526240610 (opens external site)
Construcción de un dispositivo de medición de los parámetros de la calidad del agua: Una contribución al bienestar y la salud en los ecosistemas urbanos de Chiapas
Territorio, comunidad y tecnología para la sustentabilidad: Vivienda, alimentación y ecosistemas urbanos en transformación, 218–231 (2026)Chapter
PDF (opens external site)doi:10.22533/at.ed.58526240611 (opens external site)
First-principles calculation of the optical spin injection in graphane and fluorographene
npj Spintronics (2026)
Unveiling AlSb as a Promising Zincblende Semiconductor for Visible-Light Shift-Current Generation
arXiv (2026)Preprint
PDF (opens external site)doi:10.48550/arxiv.2606.15613 (opens external site)
First-principles calculations of shift-current response in III–V and II–VI zincblende semiconductors
Optical and Quantum Electronics 58(8) (2026)
PDF (opens external site)doi:10.1007/s11082-026-08937-7 (opens external site)
Anaerobic Digestion of Soluble Organic Fraction of Municipal Solid Waste Under Inhibition Conditions: Analysis and Control
Processes 14(5), 855 (2026)
Sistemas alimentarios en regiones tropicales latinoamericanas
Sistemas alimentarios en regiones tropicales latinoamericanas (Benemérita Universidad Autónoma de Chiapas) (2026)Chapter
2025
Structure search for B7Mn2 clusters: Inverse sandwich geometry with a high-spin state
Computational and Theoretical Chemistry 1254, 115487 (2025)
Valorization of rambutan (Nephelium lappaceum L.) peel extract for the green synthesis of silver nanoparticles
Agro Productividad (2025)
Theoretical Study of the Stabilization of Lysine Through Pseudocyclic Conformation
Acta Chimica Slovenica 72(2), 382–387 (2025)
Structure- and Size-Dependent Properties of BnCu20/– (n = 2–14) Clusters: DFT Calculations
The Journal of Physical Chemistry A 129(22), 4855–4860 (2025)
TiO2 nanoparticles immobilized on mortar spheres as a strategy for efficient photocatalyst reuse: new UV reactor design for dye removal
Frontiers in Chemistry 13, 1581274 (2025)
PDF (opens external site)doi:10.3389/fchem.2025.1581274 (opens external site)
An Overview of Subnanostructured Metallic Systems
Surface Review and Letters (2025)Review
Endocrine-disrupting compounds in urban rivers of the southern border of Mexico: Occurrence and ecological risk assessment
Emerging Contaminants 11(1), 100456 (2025)
2024
Insulating moiré homobilayers lack a threefold symmetric second-harmonic generation
Physical Review Materials 8(11), 116203 (2024)
Substrate Interference and Strain in the Second-Harmonic Generation from MoSe2 Monolayers
Nano Letters (2024)
Recycled glass used in mortars and reinforced concrete for tropical marine environments
Glass-based Materials, 10-1–10-17 (2024)Chapter
Exploration of Free Energy Surface of the Au10 Nanocluster at Finite Temperature
Molecules 29(14), 3374 (2024)
Structures of Ni-doped Bn (n = 1–13) clusters: A computational study
Inorganica Chimica Acta 568, 122062 (2024)
Effects of Adding Sorghum Procyanidins on the Structure, Molecular Interactions, and Thermal Properties of Agar-Glycerol-Gelatin Films
Journal of Computational Biophysics and Chemistry 23(05), 605–622 (2024)
Microplastics on sandy beaches of Chiapas, Mexico
Regional Studies in Marine Science 70, 103381 (2024)
Descontaminación del agua residual de un centro universitario utilizando humedales artificiales: estudio a escala piloto
Estudios de la Ciénega(7), 43–52 (2024)
PDF (opens external site)https://revistaestudiosdelacienega.com/ojs/index.php/rec/article/view/93 (opens external site)
Estudio de la influencia del agua en la citosina mediante métodos DFT
Estudios de la Ciénega(7), 129–152 (2024)
PDF (opens external site)https://revistaestudiosdelacienega.com/ojs/index.php/rec/article/view/101 (opens external site)
Influencia del CHClF2 durante el proceso de activación de celdas solares de películas delgadas basadas en CdTe
Estudios de la Ciénega(7), 153–164 (2024)
PDF (opens external site)https://revistaestudiosdelacienega.com/ojs/index.php/rec/article/view/102 (opens external site)
Structural, electronic, magnetic, and thermoelectric properties of full-Heusler alloys A2CoS (A=Cu, Zn) for spintronic application via conceptual DFT study
Journal of Physics and Chemistry of Solids 187, 111858 (2024)
2023
The Role of Nitrogen-Rich Moieties in the Selection of Arginine’s Tautomeric Form at Different Temperatures
Acta Chimica Slovenica 70(4), 642–650 (2023)
PDF (opens external site)doi:10.17344/acsi.2023.8435 (opens external site)
Structural and optical properties of the Agn–tyrosine complexes (n = 3−12): a density functional theory study
Royal Society Open Science 10(12), 230908 (2023)
Experimental Parameters Effect on the ITO/PEDOT:PSS/MAPbI3/PCBM/Ag Inverted Organic Perovskite Photovoltaic Solar Cell Efficiency
Journal of Electronic Materials 52(9), 5834–5842 (2023)
Ultra-small gold particles via Citrus × sinensis: Theoretical and experimental SERS study
Materials Science and Engineering: B 295, 116617 (2023)
Exploring chemical bonding nature, weak exciton effect, electronic, optical and thermoelectric properties of NaReN2 via DFT computations
Chemical Physics 571, 111942 (2023)
Structure effects of Pt15 clusters for the oxygen reduction reaction: first-principles calculations
Physical Chemistry Chemical Physics 25(6), 4764–4772 (2023)
Degradación fotocatalítica de una mezcla de estrógenos en agua utilizando microesferas de BiOBr
Journal of Basic Sciences 9(25), 86–95 (2023)
PDF (opens external site)https://revistajobs.ujat.mx/jobs/article/view/6296 (opens external site)
2022
Designing a Four-Ring Tubular Boron Motif through Metal Doping
Inorganic Chemistry 61(37), 14553–14559 (2022)
Hitting the Bull's Eye: Stable HeBeOH+ Complex
ChemPhysChem 23(23), e202200587 (2022)
Electrospun Cellulose Acetate Membranes Coated with Polypyrrole and Their Potential Application in the Recovery of Metals
ACS Omega 7(35), 31059–31068 (2022)
Effects of Temperature on Enantiomerization Energy and Distribution of Isomers in the Chiral Cu13 Cluster
Prime Archives in Material Science (2022)Chapter
PDF (opens external site)doi:10.37247/pams4ed.4.22.16 (opens external site)
Thermodynamic Properties of Cu38 Cluster
Prime Archives in Chemistry (2022)Chapter
PDF (opens external site)doi:10.37247/pachem2ed.2.22.22 (opens external site)
Relative Populations and IR Spectra of Cu38 Cluster at Finite Temperature Based on DFT and Statistical Thermodynamics Calculations
Frontiers in Chemistry 10, 841964 (2022)
PDF (opens external site)doi:10.3389/fchem.2022.841964 (opens external site)
Potential of quercetin in combination with antioxidants of different polarity incorporated in oil-in-water nanoemulsions to control enzymatic browning of apples
Journal of Molecular Structure 1254, 132372 (2022)
Boltzmann Populations of the Fluxional Be6B11− and Chiral Be4B8 Clusters at Finite Temperatures Computed by DFT and Statistical Thermodynamics
Density Functional Theory – Recent Advances, New Perspectives and Applications (IntechOpen) (2022)Chapter
2021
Effects of Temperature on Enantiomerization Energy and Distribution of Isomers in the Chiral Cu13 Cluster
Molecules 26(18), 5710 (2021)
Effects of Temperature on IR Spectroscopy of the Fluxional Be6B11− Cluster
Prime Archives in Material Science (2021)Chapter
PDF (opens external site)doi:10.37247/pams2ed.2.2021.25 (opens external site)
Theoretical Prediction of Structures, Vibrational Circular Dichroism, and Infrared Spectra of Chiral Be4B8 Cluster at Different Temperatures
Molecules 26(13), 3953 (2021)
Effect of temperature on the structure of Pd8 and Pd7Au1 clusters: an ab initio molecular dynamics approach
Theoretical Chemistry Accounts 140(7) (2021)
Multiwavelength synchronously Q-switched Erbium-doped fiber laser based on the adjustment of the free spectral range of an intracavity tapered-fiber filter
Optics & Laser Technology 142, 107197 (2021)
Cu-Doped KCl Folded and Unfolded Band Structure and Optical Properties Studied by DFT Calculations
Prime Archives in Material Science (2021)Chapter
PDF (opens external site)doi:10.37247/pams2ed.2.2021.23 (opens external site)
Effects of van der Waals interactions on the structure and stability of Cu8−xPdx (x = 0, 4, 8) cluster isomers
Materials Today Communications 26, 102024 (2021)
Exploration of Free Energy Surface of Chiral Be4B8 Cluster at Different Temperatures
Prime Archives in Material Science (2021)Chapter
2020
Exploration of Free Energy Surface and Thermal Effects on Relative Population and Infrared Spectrum of the Be6B11− Fluxional Cluster
Materials 14(1), 112 (2020)
GLOMOS: An efficient global search toolkit for complex molecular systems
Conference abstract (Morressier) (2020)Conference
doi:10.26226/morressier.5f6c5f439b74b699bf390ae3 (opens external site)
Cu-Doped KCl Unfolded Band Structure and Optical Properties Studied by DFT Calculations
Materials 13(19), 4300 (2020)
Thermochemical behavior of sorghum procyanidin trimers with C4–C8 and C4–C6 interflavan bonds in the reaction with superoxide anion radical and H2O2-forming NADH-oxidase flavoenzyme
Computational and Theoretical Chemistry 1186, 112912 (2020)
Effect of substitutional Cu atoms on the electronic and optical properties of KCl: A DFT approach
Materials Today Communications 22, 100831 (2020)
2019
Li2B24: the simplest combination for a three-ring boron tube
Nanoscale 11(5), 2143–2147 (2019)
2018
Eyringpy: A program for computing rate constants in the gas phase and in solution
International Journal of Quantum Chemistry 119(2) (2018)
Theoretical investigation of the structures of unsupported 38-atom CuPt clusters
The European Physical Journal B 91(6) (2018)
Planar pentacoordinate carbon in CGa5+ derivatives
Physical Chemistry Chemical Physics 20(18), 12350–12355 (2018)
Structure and Bonding in CE5− (E = Al–Tl) Clusters: Planar Tetracoordinate Carbon versus Pentacoordinate Carbon
Chemistry – An Asian Journal 13(11), 1467–1473 (2018)
Li2B12 and Li3B12: Prediction of the Smallest Tubular and Cage-like Boron Structures
Angewandte Chemie International Edition 57(17), 4627–4631 (2018)
Revisiting the racemization mechanism of helicenes
Chemical Communications 54(2), 188–191 (2018)
Eyringpy 1.0.2
Cinvestav Mérida (2018)Software
GLOMOS 1.0
Cinvestav Mérida (2018)Software
2017
Structural Evolution of the Rhodium-Doped Silver Clusters AgnRh (n ≤ 15) and Their Reactivity toward NO
The Journal of Physical Chemistry C 121(35), 19420–19427 (2017)
Coaxial Triple-Layered versus Helical Be6B11− Clusters: Dual Structural Fluxionality and Multifold Aromaticity
Angewandte Chemie International Edition 56(34), 10174–10177 (2017)
E3M3+ (E = C–Pb, M = Li–Cs) Clusters: The Smallest Molecular Stars
Chemistry – A European Journal 23(47), 11430–11436 (2017)
Does H4SO5 exist?
Physical Chemistry Chemical Physics 19(26), 17088–17093 (2017)
Importance of Dispersion on the Stability of the Concave-Bound CpM (M = Fe, Ru, Os) Complexes of Sumanene
Organometallics 36(10), 2036–2041 (2017)
Planar pentacoordinate carbon atoms embedded in a metallocene framework
Chemical Communications 53(1), 138–141 (2017)
2016
Structure and Bonding of Alkali-Metal Pentalenides
Organometallics 36(2), 310–317 (2016)
Dynamical behavior of boron clusters
Nanoscale 8(40), 17639–17644 (2016)
Why CpAl–Cr(CO)5 is linear while CpIn–Cr(CO)5 is not? Understanding the structure and bonding of the CpE–Cr(CO)5 (E = Group 13 element) complexes
Theoretical Chemistry Accounts 135(10) (2016)
Structure and bonding in WCn (n = 2–5) clusters
Theoretical Chemistry Accounts 135(9) (2016)
Microsolvation of NO3−: structural exploration and bonding analysis
RSC Advances 6(76), 71913–71923 (2016)
Breaking the Isolated Pentagon Rule by Encapsulating Xe2 in C60: The Guest Defines the Shape of the Host
ChemistrySelect 1(10), 2405–2408 (2016)
Structural and Electronic Properties of Ruthenium-Doped Germanium Clusters
The Journal of Physical Chemistry C 120(15), 8399–8404 (2016)
Regioselective Spirostan E-Ring Opening for the Synthesis of Dihydropyran Steroidal Frameworks
Organic Letters 18(8), 1772–1775 (2016)
10-π-Electron arenes à la carte: structure and bonding of the [E–(CnHn)–E]n−6 (E = Ca, Sr, Ba; n = 6–8) complexes
Physical Chemistry Chemical Physics 18(17), 11909–11918 (2016)
Nonclassical 21-Homododecahedryl Cation Rearrangement Revisited
Organic Letters 18(5), 1140–1142 (2016)
The cubyl cation rearrangements
Chemical Communications 52(16), 3403–3405 (2016)
How Many Water Molecules Does it Take to Dissociate HCl?
Chemistry – A European Journal 22(8), 2812–2818 (2016)
Back to basics: identification of reaction intermediates in the mechanism of a classic ligand substitution reaction on Vaska's complex
RSC Advances 6(4), 3386–3392 (2016)
How strong are the metallocene–metallocene interactions? Cases of ferrocene, ruthenocene, and osmocene
Physical Chemistry Chemical Physics 18(1), 550–556 (2016)
Estudio teórico de la microsolvatación del cis-diaminodicloroplatino(II)
Revista del Centro de Graduados e Investigación, 163 (2016)Conference
2015
Intramolecular structure and dynamics of mequinol and guaiacol in the gas phase: Rotationally resolved electronic spectra of their S1 states
The Journal of Chemical Physics 143(9), 094301 (2015)
Dynamical behavior of Borospherene: A Nanobubble
Scientific Reports 5, 11287 (2015)
PDF (opens external site)doi:10.1038/srep11287 (opens external site)
Planar tetracoordinate carbons with a double bond in CAl3E clusters
Physical Chemistry Chemical Physics 17(14), 8769–8775 (2015)
The rich and complex potential energy surface of the ethanol dimer
Theoretical Chemistry Accounts 134(2) (2015)
Planar pentacoordinate carbons in CBe54− derivatives
Physical Chemistry Chemical Physics 17(6), 4620–4624 (2015)
2014
Structural evolution of small gold clusters doped by one and two boron atoms
Journal of Computational Chemistry 35(32), 2288–2296 (2014)
Ab Initio Study on the Stability of NgnBe2N2, NgnBe3N2 and NgBeSiN2 Clusters
ChemPhysChem 15(12), 2618–2625 (2014)
Exploring the Potential Energy Surface of E2P4 Clusters (E = Group 13 Element): The Quest for Inverse Carbon-Free Sandwiches
Chemistry – A European Journal 20(16), 4583–4590 (2014)
Understanding the high reactivity of triazolinediones in Diels-Alder reactions. A DFT study
Journal of Molecular Modeling 20(4), 2207 (2014)
Photoinduced C–C Reactions on Insulators toward Photolithography of Graphene Nanoarchitectures
Journal of the American Chemical Society 136(12), 4651–4658 (2014)
Potential Energy Surfaces of WC6 Clusters in Different Spin States
The Journal of Physical Chemistry A 118(31), 5762–5768 (2014)
2013
In Quest of Strong Be–Ng Bonds among the Neutral Ng–Be Complexes
The Journal of Physical Chemistry A 118(2), 487–494 (2013)
Understanding Energy-Level Alignment in Donor–Acceptor/Metal Interfaces from Core-Level Shifts
ACS Nano 7(8), 6914–6920 (2013)
2012
Understanding Charge Transfer in Donor–Acceptor/Metal Systems: A Combined Theoretical and Experimental Study
The Journal of Physical Chemistry C 116(34), 17991–18001 (2012)
PDF (opens external site)doi:10.1021/jp3004213 (opens external site)
Optical spin injection at semiconductor surfaces
Physical Review B 85(16), 165324 (2012)
Graphene and graphane functionalization with hydrogen: electronic and optical signatures
physica status solidi (c) 9(6), 1378–1383 (2012)
2011
Optical coherent current control at surfaces: Theory of injection current
Physical Review B 84(19), 195326 (2011)
Partially Hydrogenated Graphene: Semiconductor Material with a Tunable Gap and Its Non-Destructive Optical Characterization
MRS Proceedings 1362 (2011)Conference
Temperature Dependent Optical Response of Si(100): Theory vs. Experiment
MRS Proceedings 1370 (2011)Conference
Optical absorption spectroscopy of one-dimensional silicon nanostructures
Optics and Lasers in Engineering 49(6), 668–674 (2011)
2010
Optical Spin Injection in Semiconductors
Modern Physics Letters B 24(14), 1507–1522 (2010)
2009
Optical response in semiconductors
Centro de Investigaciones en Óptica (CIO) (2009)PhD thesis
Stress-modulated optical spin injection in bulk Si and GaAs semiconductors
Physical Review B 80(24), 245204 (2009)
PDF (opens external site)doi:10.1103/PhysRevB.80.245204 (opens external site)
Effects of nonlocality on second-harmonic generation in bulk semiconductors
Physical Review B 80(15), 155205 (2009)
Tiniba: Programas para el cálculo en paralelo de respuestas ópticas en semiconductores usando un clúster de cómputo
Registro INDAUTOR (México) (2009)Software
2008
One-photon spin injection in semiconductor surfaces
2008 Digest of the IEEE/LEOS Summer Topical Meetings, 3–4 (2008)Conference
Where we publish
112 works in 68 international journals and books, from 2008 to 2026.
- 7Physical Chemistry Chemical Physicsworks
- 4Physical Review Bworks
- 4Prime Archives in Material Scienceworks
- 4Theoretical Chemistry Accountsworks
- 3Chemical Communicationsworks
- 3Chemistry – A European Journalworks
- 3Estudios de la Ciénegaworks
- 3Moleculesworks
- 3The Journal of Physical Chemistry Aworks
- 3The Journal of Physical Chemistry Cworks
- 2Acta Chimica Slovenicaworks
- 2Angewandte Chemie International Editionworks
- 2ChemPhysChemworks
- 2Computational and Theoretical Chemistryworks
- 2Frontiers in Chemistryworks
- 2Materialsworks
- 2Materials Today Communicationsworks
- 2MRS Proceedingsworks
- 2Nanoscaleworks
- 2Organic Lettersworks
- 2Organometallicsworks
- 2RSC Advancesworks
- 2Territorio, comunidad y tecnología para la sustentabilidad: Vivienda, alimentación y ecosistemas urbanos en transformaciónworks
- 12008 Digest of the IEEE/LEOS Summer Topical Meetingswork
- 1ACS Nanowork
- 1ACS Omegawork
- 1Agro Productividadwork
- 1arXivwork
- 1Chemical Physicswork
- 1Chemistry – An Asian Journalwork
- 1ChemistrySelectwork
- 1Conference abstract (Morressier)work
- 1Density Functional Theory – Recent Advances, New Perspectives and Applications (IntechOpen)work
- 1Emerging Contaminantswork
- 1Figsharework
- 1Glass-based Materialswork
- 1Inorganic Chemistrywork
- 1Inorganica Chimica Actawork
- 1International Journal of Quantum Chemistrywork
- 1Journal of Basic Scienceswork
- 1Journal of Computational Biophysics and Chemistrywork
- 1Journal of Computational Chemistrywork
- 1Journal of Electronic Materialswork
- 1Journal of Hazardous Materials: Plasticswork
- 1Journal of Molecular Modelingwork
- 1Journal of Molecular Structurework
- 1Journal of Physics and Chemistry of Solidswork
- 1Journal of the American Chemical Societywork
- 1Materials Science and Engineering: Bwork
- 1Modern Physics Letters Bwork
- 1Nano Letterswork
- 1npj Spintronicswork
- 1Optical and Quantum Electronicswork
- 1Optics & Laser Technologywork
- 1Optics and Lasers in Engineeringwork
- 1physica status solidi (c)work
- 1Physical Review Materialswork
- 1Polyhedronwork
- 1Prime Archives in Chemistrywork
- 1Processeswork
- 1Regional Studies in Marine Sciencework
- 1Revista del Centro de Graduados e Investigaciónwork
- 1Royal Society Open Sciencework
- 1Scientific Reportswork
- 1Sistemas alimentarios en regiones tropicales latinoamericanas (Benemérita Universidad Autónoma de Chiapas)work
- 1Surface Review and Letterswork
- 1The European Physical Journal Bwork
- 1The Journal of Chemical Physicswork