Índice

1. Mariana L. Díaz-Ramírez, Sun Ho Park, Marcos Rivera- Almazo, Erika Medel, Ricardo A. Peralta, Ilich A. Ibarra, Rubicelia Vargas, Jorge Garza and Nak Cheon Jeong. Gas-flow activation of MOFs: unlocking efficient catalysis through dynamic bonding. Chemical Science. 16, 2581 (2025). DOI: 10.1039/d4sc07011a

2. Joana Avelar, Raymundo Hernández-Esparza, Jorge Garza, and Rubicelia Vargas. Interactions involved in the adsorption of ethylene glycol and 2-hydroxyethoxide on the Au(111) surface: a Density Functional Theory study. Journal of Molecular Modeling. 30, 396 (2024). DOI: 10.1007/s00894-024-06187-6

3. Eduardo H. Huerta, Jorge Gutiérrez-Flores, Rodolfo Gómez-Balderas, Jorge Garza, Estrella Ramos, and Rubicelia Vargas. Conformations of α-cyclodextrin and its role on the stability of Inclusion complexes in aqueous solution. Journal of Molecular Liquids. 4141, 126267 (2024). DOI: 10.1016/j.molliq.2024.126267

4. Norberto Aquino, Salvador Cruz, Jorge Garza, and Rubicelia Vargas. Contributions from UAM-Iztapalapa to the study of confined atoms and molecules. Journal of the Mexican Chemical Society. 68, 981-995 (2024). DOI: 10.29356/jmcs.v68i4.2266

5. Rubicelia Vargas, Jorge Garza, and Ana Martínez. Exploring intermolecular and intramolecular Interactions: A review beyond hydrogen bonds. Journal of the Mexican Chemical Society. 68, 970-980 (2024). DOI: 10.29356/jmcs.v68i4.2306

6. Pablo López-Albarrán, Rafael Herrera-Bucio, Antonio Pizzi, Marco Gallo, Joel A. Sánchez-Badillo, Raymundo Hernández-Esparza, and Jorge Garza. Unveiling causal relationship between non-covalent interactions and evaluated Young's modulus within oligolignols-cellulose complexes. PeerJ Physical Chemistry 6, e33 (2024). DOI: 10.7717/peerj-pchem.33

7. Pablo López-Albarrán, Marco Gallo, Jorge Garza and Joel A. Sánchez-Badillo. On the "Staple" Effect in the d-Glucose Acetylation by Choline-Chloride Ethylene Glycol and Choline-Chloride Urea Deep Eutectic Solvents. J. Phys. Chem. B 128, 7653-7672 (2024). DOI: 10.1021/acs.jpcb.4c03585

8. Rubicelia Vargas, Jorge Garza, Ana Martínez and Ilich A. Ibarra. Computational tools to study non-covalent interactions and confinement effects in chemical systems. Chem. Commun. 60, 3008-3018 (2024). DOI: 10.1039/D3CC06347J

9. Heichi Horacio Yanajara-Parra, Adalberto Corella, Francisco Adrián Duarte-Alcaraz, Rubicelia Vargas and J Garza. Electron density analysis of two-electron systems confined by prolate spheroids with hard walls. Journal of Physics Communications. 8, 025004 (2024). DOI: 10.1088/2399-6528/ad246e

10. Jorge Gutiérrez-Flores, Eduardo H Huerta, Gabriel Cuevas, Jorge Garza, and Rubicelia Vargas. Revealing the Role of Noncovalent Interactions on the Conformation of the Methyl Group in Tricyclic Orthoamide. The Journal of Organic Chemistry. 89, 257 (2024). DOI: 10.1021/acs.joc.3c02016

11. Luis Soriano-Agueda,Jorge Garza,José A. Guevara-García, Rubicelia Vargas. Computational study of the interaction of DNA bases with vanadium(IV) and (V) complexes derived from the anticancer VCp₂Cl₂. Computational and Theoretical Chemistry. 1230, 114386 (2023). DOI:10.1016/j.comptc.2023.114386

12. Juan-José García-Miranda, Rubicelia Vargas, and Jorge Garza. Finite element method as an alternative to study the electronic structure of confined atoms. Physical Review E. 108, 035302 (2023). DOI:10.1103/PhysRevE.108.035302

13. Michael-Adán Martínez-Sánchez, Rubicelia Vargas, Jorge Garza. Comment to the paper "Quantum mechanical effects for a hydrogen atom confined in a dielectric spherical microcavity". Chemical Physics. 574, 112040 (2023). DOI:10.1016/j.chemphys.2023.112040

14. Erika Medel, Jorge Garza, Ilich A. Ibarra, Ana Martínez and Rubicelia Vargas. Non-covalent interactions in biocompatible platforms for drug delivery: Mg₂(olsalazine) Metal-Organic Framework with phenylethylamine, dopamine and sertraline. Computational and Theoretical Chemistry. 1228, 114265 (2023). DOI:10.1016/j.comptc.2023.114265

15. Erika Medel, Juan L. Obeso, Camilo Serrano-Fuentes, Jorge Garza, Ilich A. Ibarra, Carolina Leyva, A. Ken Inge, Ana Martínez and Rubicelia Vargas. Encapsulation of Dopamine within SU-101: Insights by computational chemistry. ChemComm. 59, 8684-8687 (2023). DOI:10.1039/D3CC02304D

16. Bruno Landeros-Rivera, Rubicelia Vargas, Margarita Viniegra and Jorge Garza. Electron density to analyze acids and bases of Lewis: computational tools. In Chemical Reactivity Vol. 2, 313-333 (2023). DOI:10.1016/B978-0-32-390259-5.00017-2

17. Gerardo Padilla-Bernal, Jorge Gutiérrez-Flores, Jorge Garza and Rubicelia Vargas. Non-covalent interactions in polymorphs of urea under pressure. Theoretical Chemistry Accounts. 142, 42 (2023). DOI:10.1007/s00214-023-02978-x

18. Jennifer Cuellar, Lorena Parada-Díaz, Jorge Garza and Sol M. Mejía. A Theoretical Analysis of Interaction Energies and Intermolecular Interactions between Am-photericin B and Potential Bioconjugates Used in the Modification of Nanocarriers for Drug Delivery. Molecules 28, 2674 (2023). DOI:10.3390/molecules28062674

19. Osvaldo Yañez, Diego Inostroza, Luis Leyva-Parra, José Solar-Encinas, J. César Cruz, Jorge Garza, Alejandro Vásquez-Espinal, Ricardo Pino-Rios, Walter Orellana, and William Tiznado. Si5-pentagonal Rings and Y-shaped Si4 building blocks in Li32Si18 System: Similarities with the crystalline Zintl phase Li12Si7. Molecular Systems Design & Engineering 8, 207 (2023). DOI:10.1039/D2ME00152G

20. Diego Inostroza, Luis Leyva-Parra, Osvaldo Yañez, J. César Cruz, Jorge Garza, Víctor García, Venkatesan S. Thimmakondu, Maria L. Ceron, and William Tiznado. Si₆C₁₈ : A bispentalene derivative with two planar tetracoordinate carbons. International Journal of Quantum Chemistry 123, e27008 (2023). DOI: 10.1002/qua.27008

21. Joel A. Sánchez-Badillo, Marco Gallo, José G. Rutiaga-Quiñones, Jorge Garza, and Pablo López-Albarrán. Insights on the cellulose pretreatment at room temperature by choline‐chloride‐based deep eutectic solvents: an atomistic study. Cellulose 28, 6517-6548 (2022). DOI: 10.1007/s10570-022-04671-x

22. J. César Cruz, Jorge Garza, Takeshi Yanai, and So Hirata. Stochastic evaluation of four-component relativistic second-order many-body perturbation energies: A potentially quadratic-scaling correlation method. The Journal of Chemical Physics 156, 224102 (2022). DOI: 10.1063/5.0091973

23. Marcos Rivera-Almazo, Emiliano Pérez-Sánchez, Eva Martínez-Ahumada, Ana Martínez, Jorge Garza, Ilich Ibarra, and Rubicelia Vargas. Isostructural MFM-300(Sc) and MFM-300(In): Adsorption Behavior to Determine their Differences. The Journal of Physical Chemistry C 126, 6465-6471 (2022). DOI: 10.1021/acs.jpcc.2c00742

24. Luis Leyva-Parra, Diego Inostroza, Osvaldo Yañez, Julio César Cruz, Jorge Garza, Víctor García, and William Tiznado. Persistent Planar Tetracoordinate Carbon in Global Minima Structures of Silicon-Carbon Clusters. Atoms 10, 27 (2022). DOI: 10.3390/atoms10010027

25. Joanatan-Michael Bautista-Renedo, Raymundo Hernández-Esparza, Erick Cuevas-Yañez, Horacio Reyes-Pérez, Rubicelia Vargas, Jorge Garza, and Nelly González-Rivas. Deformations of cyclodextrins and their influence to form inclusion compounds. International Journal of Quantum Chemistry 122, e26859 (2022). DOI:10.1002/qua.26859

26. Ponciano García-Gutiérrez, Rafael A. Zubillaga, Ilich A. Ibarra, Ana Martínez, Rubicelia Vargas, and Jorge Garza. Non-conventional interactions of N3 inhibitor with the main protease of SARS-CoV and SARS-CoV-2. Computational and Structural Biotechnology Journal. 19, 4669-4675 (2021). DOI: 10.1016/j.csbj.2021.08.015

27. Juan-José García-Miranda, Jorge Garza, Ilich A. Ibarra, Ana Martínez, Michael-Adán Martínez-Sánchez, Marcos Rivera-Almazo, Rubicelia Vargas. Electronic Structure of Systems Confined by Several Spatial Restrictions. In Chemical Reactivity in Confined Systems: Theory, Modelling and Applications. Wiley (2021).DOI: 10.1002/9781119683353.ch4

28. Ana Martínez, Ponciano García-Gutiérrez, Rafael A. Zubillaga, Jorge Garza, and Rubicelia Vargas. Main interactions of dopamine and risperidone with the dopamine D2 receptor. Physical Chemistry Chemical Physics. 23, 14224-14230 (2021). DOI: 10.1039/D1CP01637G

29. William Tiznado, María Fernanda Manrique De La Cuba, Luis Leiva-Parra, Diego Inostroza, Badhin Gomez, Alejandro Vásquez-Espinal, Jorge Garza, and Osvaldo Yañez. Li₈Si₈, Li₁₀Si₉, and Li₁₂Si₁₀: Assemblies of Lithium-Silicon Aromatic Units. ChemPhysChem. 22, 906-910 (2021). DOI: 10.1002/cphc.202001051

30. Michael-Adán Martínez-Sánchez, César Martínez-Flores, Rubicelia Vargas, Jorge Garza, Remigio Cabrera-Trujillo, K. D. Sen. Ionization of many-electron atoms by the action of two plasma models. Physical Review E. 103 043202 (2021). DOI: 10.1103/PhysRevE.103.043202

31. Ibraheem Nasser, César Martínez-Flores, Mostafa Zeama, Rubicelia Vargas, Jorge Garza. Tsallis entropy: A comparative study for the 1s²-state of helium atom. Physics Letters A. 392 127136 (2021). DOI: 10.1016/j.physleta.2020.127136

32. César Martínez-Flores, Michael-Adán Martínez-Sánchez, Rubicelia Vargas, Jorge Garza. Free-basis-set method to describe the helium atom confined by a spherical box with finite and infinite potentials. The European Physical Journal D. 75 100 (2021). DOI: 10.1140/epjd/s10053-021-00110-x

33. Marcos Rivera-Almazo, Mariana L. Díaz-Ramírez, Raymundo Hernández-Esparza, Rubicelia Vargas, Ana Martínez, Vladimir Martis, Paola A. Sáenz-Cavazos, Daryl Williams, Enrique Lima, Ilich A. Ibarra and Jorge Garza. Identification of the preferential CO and SO₂ adsorption sites within NOTT-401.
    Physical Chemistry Chemical Physics. 23 1454-1463 (2021). DOI:10.1039/D0CP04668J

34. J. César Cruz, Ponciano García-Gutierrez, Rafael A. Zubillaga, Rubicelia Vargas and Jorge Garza. Implementation of the Molecular Electrostatic Potential over GPUs: Large Systems as Main Target.
    In Frontiers in Computational Chemistry. Volumen 5. Edited by Zaheer Ul-Haq and Angela K. Wilson. Bentham Science Publishers, 2020, pp 149-173. DOI:10.2174/9789811457791120050006

35. NWChem developers. NWChem: Past, present, and future.
    The Journal of Chemical Physics. 152 184102 (2020). DOI:10.1063/5.0004997

36. Joanatan-Michael Bautista-Renedo, Erick Cuevas-Yañez, Horacio Reyes-Pérez, Rubicelia Vargas, Jorge Garza, and Nelly González-Rivas. Non-covalent interactions between sertraline stereoisomers and the 2-hydroxypropyl-beta-cyclodextrin: A quantum chemistry analysis.
    RSC Advances. 10 20202-20210 (2020). DOI:10.1039/C9RA10218C

37. Mariana L. Díaz-Ramírez, Brenda Vargas, J. Raziel Álvarez, Bruno Landeros-Rivera, Marcos Rivera-Almazo, Carlos Ramos, J. Gabriel Flores, Eriseth Morales, Rubicelia Vargas, Jorge Garza, Eduardo González-Zamora, Ana Martínez, Diego Solís-Ibarra and Ilich A. Ibarra. Fluorometric detection of iodine by MIL-53(Al)-TDC.
    Dalton Transactions. 49 6572-6577 (2020). DOI:10.1039/D0DT00945H

38. Bruno Landeros-Rivera, Ilich A. Ibarra, Mariana Díaz, Rubicelia Vargas, Hugo Alberto Lara-García, Jorge Garza and Ana Martínez. A detailed description of the CO molecule adsorbed in InOF-1.
    Physical Chemistry Chemical Physics. 22, 7969-7974 (2020). DOI: 10.1039/D0CP00579G

39. Michael-Adán Martínez-Sánchez, Rubicelia Vargas and Jorge Garza. Asymptotic behavior for the hydrogen atom confined by different potentials.
    In Asymptotic behavior: An overview. Editor Steve P. Riley. Publisher: NOVA Science Publishers. Abril 2020. ISBN: 978-1-53617-222-5

40. Osvaldo Yañez, Diego Inostroza, Brandon Usuga-Acevedo, Alejandro Vásquez-Espinal, Ricardo Pino-Ríos, Mauricio Tabilo-Sepulveda, Jorge Garza, Jorge Barroso, Gabriel Merino, and William Tiznado. Evaluation of restricted probabilistic cellular automata on the exploration of the potential energy surface of Be₆B₁₁^-.
    Theoretical Chemistry Accounts. 139, 41 (2020). DOI: 10.1007/s00214-020-2548-5

41. Osvaldo Yañez, Rodrigo Báez-Grez, Jorge Garza, Sudip Pan, Jorge Barroso, Alejandro Vásquez-Espinal, Gabriel Merino, and William Tiznado.Embedding a Planar Hypercoordinate Carbon Atom into a [4n+2] Pi-System.
    ChemPhysChem. 21, 145 (2020). DOI: 10.1002/cphc.201900998

42. Michael-Adán Martínez-Sánchez, Rubicelia Vargas and Jorge Garza. Shannon Entropy for the Hydrogen Atom Confined by Four Different Potentials.
    Quantum Reports. 1, 208-218 (2019). DOI: 10.3390/quantum1020018

43. Isidro Badillo-Ramírez, Bruno Landeros-Rivera, Emmanuel de la O-Cuevas, Rubicelia Vargas, Jorge Garza and José M. Saniger. Interaction of 5-S-cysteinyl-dopamine with graphene oxide: an experimental and theoretical study for the detection of a Parkinson's disease biomarker.
    New Journal of Chemistry. 43, 15861-15870 (2019). DOI: 10.1039/C9NJ03781K

44. Rodrigo Báez-Grez, Jorge Garza, Alejandro Vásquez-Espinal, Edison Osorio, Walter A. Rabanal-León, Osvaldo Yañez and William Tiznado. Exploring the Potential Energy Surface of Trimetallic Deltahedral Zintl Ions: Lowest-Energy [Sn₆Ge₂Bi]^3- and [(Sn₆Ge₂Bi)₂]^4- Structures
    Inorg. Chem. 58, 10057-10064 (2019). DOI: 10.1021/acs.inorgchem.9b01206

45. Pedro Navarro-Santos, Nancy E. Rodriguez-Olalde, Marco Gallo, Rubicelia Vargas, Jorge Garza, and Pablo López-Albarrán. On the initial stages of lignin polymerization through spin-polarized density functional theory.
    Chem. Phys. Lett. 730, 289-296 (2019). DOI: 10.1016/j.cplett.2019.05.053

46. J. César Cruz, Raymundo Hernández-Esparza, Álvaro Vázquez-Mayagoitia, Rubicelia Vargas, and Jorge Garza. Implementation of the Molecular Electrostatic Potential Over GPUs.
    Journal of Chemical Information and Modeling 59, 3120-3127(2019).DOI: 10.1021/acs.jcim.8b00951

47. Francisco-Adrián Duarte Alcaráz, Michel-Adán Martínez-Sánchez, Marcos Rivera-Almazo, Rubicelia Vargas, Rodrigo Arturo Rosas-Burgos and Jorge Garza. Testing one-parameter hybrid exchange functionals in confined atomic systems.
    Journal of Physics B: Atomic, Molecular and Optical Physics 52, 135002 (2019). DOI: 10.1088/1361-6455/ab233b

48. Joana Avelar, Albert Bruix, Jorge Garza, and Rubicelia Vargas. van der Waals exchange-correlation functionals over bulk and surface properties of transition metals.
    Journal of Physics: Condensed Matter. 31, 315501 (2019). DOI: 10.1088/1361-648X/ab18ea

49. Luz Palomino-Asencio, Alfredo Ramírez-Torres, Joana Avelar, Jorge Garza, Erwin García-Hernández Functionalized graphene pieces to trap the insecticide imidacloprid: a theoretical analysis.
    Journal of Molecular Modeling. 25, 117 (2019). DOI: 10.1007/s00894-019-4016-5

50. Raymundo Hernández-Esparza, Bruno Landeros-Rivera, Rubicelia Vargas, and Jorge Garza. Electron density analysis for the H₂⁺ system confined by hard walls: The chemical bond under extreme conditions.
    Annalen der Physik 531, 1800476 (2019). DOI: 10.1002/andp.201800476

51. Juan-José García, Raymundo Hernández-Esparza, Rubicelia Vargas, William Tiznado, and Jorge Garza. Formation of small clusters of NaCl dihydrate in the gas phase.
    New Journal of Chemistry. 43, 4309-4650 (2019). DOI: 10.1039/C8NJ06315J

52. Osvaldo Yañez, Rodrigo Báez-Grez, Diego Inostroza, Walter A. Rabanal-León, Ricardo Pino-Rios, Jorge Garza, and William Tiznado. AUTOMATON: A Program That Combines a Probabilistic Cellular Automata and a Genetic Algorithm for Global Minimum Search of Clusters and Molecules.
    Journal of Chemical Theory and Computation. 15, 1463-1475 (2019). DOI: 10.1021/acs.jctc.8b00772

53. Osvaldo Yañez, Víctor García, Jorge Garza, Walter Orellana, Alejandro Vásquez-Espinal, William Tiznado. (Li₆Si₅)_2-5: The Smallest Cluster-Assembled Materials Based on Aromatic Si₅^6- Rings.
    Chemistry: A European Journal. 25, 2467-2471 (2019). DOI: 10.1002/chem.201805677

54. Alejandra Monjaraz-Rodríguez, Mariano Rodriguez-Bautista, Jorge Garza, Rafael A. Zubillaga, and Rubicelia Vargas. Coordination numbers in hydrated Cu(II) ions.
    Journal of Molecular Modeling. 24, 187 (2018). DOI: doi.org/10.1007/s00894-018-3725-5

55. I. P. Zaragoza, Luis A. Soriano-Agueda, Raymundo Hernández-Esparza, Rubicelia Vargas, and Jorge Garza. Analyzing ZnO clusters through the density-functional-theory.
    Journal of Molecular Modeling. 24, 164 (2018). DOI: doi.org/10.1007/s00894-018-3691-y

56. Raymundo Hernández-Esparza, Álvaro Vázquez-Mayagoitia, Luis A. Soriano-Agueda, Rubicelia Vargas, and Jorge Garza. GPUs as boosters to analyze scalar and vector fields in quantum chemistry.
    Int. J. Quantum Chem. 119, e25671 (2018). DOI: doi.org/10.1002/qua.25671

57. Alejandra M. Navarrete-López, Marcos Rivera-Almazo, Jorge Garza, Rubicelia Vargas. Importance of one-parameter hybrid exchange- correlation functionals in band gaps of transition metal and metalloid oxides.
    Theor. Chem. Acc. 137, 36 (2018). DOI: doi.org/10.1007/s00214-018-2222-3

58. Mariano Rodriguez-Bautista, Rubicelia Vargas, Norberto Aquino, Jorge Garza. Electron-density delocalization in many-electron atoms confined by penetrable walls: A Hartree-Fock study.
    Int. J. Quantum Chem. 118, e25571 (2018). DOI: 10.1002/qua.25571

59. Michael-Adán Martínez-Sánchez, Norberto Aquino, Rubicelia Vargas, Jorge Garza. Exact solution for the hydrogen atom confined by a dielectric continuum and the correct basis set to study many-electron atoms under similar confinements.
    Chemical Physics Letters. 690, 14-19 (2017). DOI: 10.1016/j.cplett.2017.10.035

60. Pablo López-Albarrán, Antonio Pizzi, Pedro Navarro-Santos, Raymundo Hernández-Esparza, Jorge Garza. Oligolignols within lignin-adhesive formulations drive their Young's modulus: A ReaxFF-MD study.
    International Journal of Adhesion and Adhesives. 78, 227-233 (2017). DOI: 10.1016/j.ijadhadh.2017.08.003

61. Erwin García-Hernández and Jorge Garza. Reactivity Sites in Dopamine Depend on its Intramolecular Hydrogen Bond.
    J. Mex. Chem. Soc. 61, 222-228 (2017). Article.

62. Mayra Lozano, Jorge Garza, and Marcelo Galván. Confinement effects on the spin potential of first row transition metal cations.
    Philosophical Magazine. 97 284-297 (2017).DOI: 10.1080/14786435.2016.1258498

63. Avelino Cortés-Santiago, Alejandra M. Navarrete-López, Rubicelia Vargas and Jorge Garza. Dissociation energy for the P2S2 ring in a family of thionation reagents and the corresponding chemical reactivity of separated species: A density-functional-theory analysis.
    Journal of Physical Organic Chemistry. 30, e3624 (2017). DOI: 10.1002/poc.3624

64. Erwin García-Hernández, Roberto Flores-Moreno, Álvaro Vázquez-Mayagoitia, Rubicelia Vargas, and Jorge Garza. Initial stage of the degradation of three common neonicotinoids: Theoretical prediction of charge transfer sites.
    New Journal of Chemistry. 41, 965-974 (2017). DOI: 10.1039/C6NJ02655A

65. Juan-Ramón Salazar-Cano, Alfredo Guevara-García, Rubicelia Vargas, Albeiro Restrepo, and Jorge Garza. Hydrogen bonds in methane-water clusters.
    Phys. Chem. Chem. Phys.18 23508-23515 (2016) DOI: 10.1039/C6CP04086A

66. Michael-Adán Martínez-Sánchez, Mariano Rodriguez-Bautista, Rubicelia Vargas and Jorge Garza. Solution of the Kohn-Sham equations for many-electron atoms confined by penetrable walls.
    Theor. Chem. Acc. 135 207 (2016) DOI: 10.1007/s00214-016-1968-8.

67. Cristina Ortega-Moo, Jorge Garza and Rubicelia Vargas. The substituent effect on the antioxidant capacity of catechols and resorcinols
    Theor. Chem. Acc. 135 177 (2016) DOI: 10.1007/s00214-016-1932-7

68. Toby D. Young, Rubicelia Vargas and Jorge Garza. A Hartree-Fock study of the confined helium atom: Local and global basis set approaches.
    Physics Letters A. 380 712-717 (2016) http://dx.doi.org/10.1016/j.physleta.2015.11.021

69. Luis A. Soriano-Agueda, Cristina Ortega-Moo, José Antonio Guevara-García, Jorge Garza and Rubicelia Vargas. Formation of reactive oxygen species by Vanadium complexes.
    Computational and Theoretical Chemistry. 1077 99-105 (2016) http://dx.doi.org/10.1016/j.comptc.2015.11.002

70. Lucas A. Calderón, Jorge Garza, and Juan F. Espinal. Theoretical Study of Sodium Effect on the Gasification of Carbonaceous Materials With Carbon Dioxide.
    J. Phys. Chem. A 119 12756-12766 (2015) DOI: 10.1021/acs.jpca.5b07020

71. Mariano Rodriguez-Bautista, Cecilia Díaz-García, Alejandra M. Navarrete-López, Rubicelia Vargas, and Jorge Garza. Roothaan's approach to solve the Hartree-Fock equations for atoms confined by soft walls: Basis set with correct asymptotic behavior.
    The Journal of Chemical Physics. 143 034103 (2015). http://dx.doi.org/10.1063/1.4926657

72. Avelino Cortés-Santiago, Álvaro Vázquez-Mayagoitia, Jorge M.-del Campo, Luis A. Soriano-Agueda, Rubicelia Vargas, Jorge Garza. Theoretical analysis of the S-P bond in a family of compounds that involve a P2S2 ring : role of the PBE0-1/5 exchange-correlation functional.
    Computational and Theoretical Chemistry. 1062 36-43 (2015). http://dx.doi.org/10.1016/j.comptc.2015.03.014

73. Roberto C. Guillén-Villara, Yamileth Vargas-Álvarez, Rubicelia Vargas, Jorge Garza, Myrna H. Matus, Magali Salas-Reyes, Zaira Domínguez. Study of the oxidation mechanisms associated to new dimeric and trimeric esters of ferulic acid
    Journal of Electroanalytical Chemistry. 740 95-104 (2015).DOI:10.1016/j.jelechem.2015.01.003

74. Raymundo Hernández-Esparza, Sol-Milena Mejía-Chica, Andy D. Zapata-Escobar, Alfredo Guevara-García, Apolinar Martínez-Melchor, Julio-M. Hernández-Pérez, Rubicelia Vargas, and Jorge Garza. Grid-Based Algorithm to Search Critical Points, in the Electron Density, Accelerated by Graphics Processing Units
    J. Comput. Chem. 35 2272-2278 (2014). DOI: 10.1002/jcc.23752

75. Erwin García-Hernández, Cecilia Díaz-García, Rubicelia Vargas and Jorge Garza. Implementation of the electron propagator to second order on GPUs to estimate the ionization potentials of confined atoms
    J. Phys. B: At. Mol. Opt. Phys. 47 185007 (7pp) (2014). DOI:10.1088/0953-4075/47/18/185007

76. Jorge Garza and Rubicelia Vargas. Density Functional Theory Applied on Confined Many-Electron Atoms
    In Electronic Structure of Quantum Confined Atoms and Molecules (ISBN 978-3-319-09982-8). Springer, Cham, 2014.

77. Analilia Sánchez, Roberto C. Guillén-Villara, Rodrigo Sánchez, Rubicelia Vargas, Jorge Garza, Myrna H. Matus, Magali Salas-Reyes, Zaira Domínguez. Electrochemical Oxidation of Symmetrical Amides of Ferulic Acid in Aprotic Medium
    Electrochimica Acta 133 546-554 (2014). DOI:10.1016/j.electacta.2014.04.082

78. Erwin García-Hernández, Cecilia Díaz-García, Rubicelia Vargas and Jorge Garza. Four-index integral transformation in many-body perturbation theory and electron propagator to second order on GPUs for confined atoms.
    AIP Conf. Proc. 1558 1528-1531 (2013). DOI:10.1063/1.4825814

79. Javier Carmona-Espíndola, Isaís Alcalde-Segundo, Rubicelia Vargas and Jorge Garza. Many-Body Perturbation Theory to Second Order Applied on Confined Helium Like Atoms.
    In COMPUTATIONAL AND EXPERIMENTAL CHEMISTRY: Developments and applications. CRC Press, New Jersey, 2013.

80. Hilda Santillán-Vargas, José-Zeferino Ramírez, Jorge Garza and Rubicelia Vargas. Density-Functional-Theory Study of alpha-Cyclodextrin inclusion complexes.
    Int. J. Quantum Chem. 112 3587-3593 (2012). DOI: 10.1002/qua.24225

81. Guillermo Nieto-Malagón, Julio M. Hernández-Pérez, Rubicelia Vargas and Jorge Garza. Electrostatic potential effects of beta-cyclodextrin on optical properties of the 4-dimethyl-aminobenzonitrile.
    Int. J. Quantum Chem. 112 3552-3557 (2012). DOI: 10.1002/qua.24186

82. Jorge Garza, Julio M. Hernández Pérez, José-Zeferino Ramírez and Rubicelia Vargas. Basis set effects on the Hartree-Fock description of confined many-electron atoms.
    Journal of Physics B: Atomic, Molecular & Optical Physics. 45, 015002-6 pages (2012). doi:10.1088/0953-4075/45/1/015002

83. José-Zeferino Ramírez, Rubicelia Vargas and Jorge Garza. The role of conformational changes in the signal enhancement of a selective chemosensor of Pb2+.
    Physical Chemistry Chemical Physics. 14, 495-501 (2012). DOI: 10.1039/C1CP22063B

84. Felipe Aparicio, Jorge Garza y Marcelo Galván. Application of the Active Space Self-Interaction-Correction Method to Molecular Systems
    J. Mex. Chem. Soc. 56, 338-345 (2012).Paper

85. Avelino Cortés-Santiago, Rubicelia Vargas y Jorge Garza. Noble gases encaged by the C60 increase their chemical reactivity.
    J. Mex. Chem. Soc. 56, 270-274 (2012).Paper

86. José Zeferino Ramírez, Rubicelia Vargas, Itzia I. Padilla-Martínez, Anaid G. Flores-Huerta and Jorge Garza. The role of the CH/Pi weak interaction in the geometrical conformation: An aromatic acetamide derivative system as an example.
    J. Mex. Chem. Soc. 56, 275-278 (2012).Paper

87. Albert Rimola, Marta Corno, Jorge Garza and Piero Ugliengo. Ab-initio modeling of protein/biomaterial interactions: influence of amino acid polar side chains on adsorption at hydroxyapatite surfaces.
    Philosophical Transactions A. 370, 1478-1498 (2012). DOI:10.1098/rsta.2011.0236

88. Guillermo Nieto-Malagón, Julio M. Hernández-Pérez, Rubicelia Vargas and Jorge Garza. Effect of a uniform electric field on atomic and molecular systems.
    In Theoretical and Computational Developments in Modern Density Functional Theory. Edited by A. K. Roy. Nova Science Publisers, 2012.

89. Norberto Aquino, Jorge Garza, Germán Campoy and Alberto Vela. Energy eigenvalues for free and confined triple-well potentials.
    Rev. Mex. Fis. 57, 46-52 (2011).

90. L. Maschio, M. Ferrabone, A. Meyer, J. Garza and R. Dovesi. The infrared spectrum of spessartine Mn3Al2Si3O12: An ab initio all electron simulation with five different functionals (LDA, PBE, PBESOL, B3LYP and PBE0).
    Chem. Phys. Lett. 501, 612-618 (2011).

91. José-Zeferino Ramírez, Rubicelia Vargas, Jorge Garza and José L. Gázquez. Simple charge transfer model for metallic complexes.
    J. Phys. Chem A. 114, 7945-7951 (2010).

92. Álvaro Vázquez-Mayagoitia, Jorge Garza, Rubicelia Vargas, Carlos Frontana, Martín Gómez, Ignacio González and José Luis Gázquez. Simple charge transfer model for one electron oxidation and reduction processes: Describing reactive sites in benzocarbazolediones and gallates.
    Journal of Molecular Structure (TEOCHEM). 943, 59-64 (2010).

93. Doris Guerra, Rubicelia Vargas, Patricio Fuentealba and Jorge Garza. Modeling pressure effects on the electronic properties of Ca, Sr, and Ba by the confined atoms model.
    Advances in Quantum Chemistry. 58, 1-12 (2009)

94. Jorge Garza and Rubicelia Vargas. Comparative study between the Hartree-Fock and Kohn-Sham models for the lowest singlet and triplet states of the confined helium atom.
    Advances in Quantum Chemistry. 57, 241-254 (2009)

95. Jorge Garza, Rubicelia Vargas and K. D. Sen. Electronic Structure in Confined Atoms.
    In Chemical Reactivity Theory: A Density Functional View. Edited by Pratim K. Chattaraj. CRC Press. 521-537 (2009)

96. José Zeferino Ramírez, Rubicelia Vargas and Jorge Garza. The Role of the Linearity on the Hydrogen Bond in the Formamide Dimer: A BLYP, B3LYP and MP2 Study.
    J. Mex. Chem. Soc. 52, 31-35 (2008).

97. José L. Gázquez, Jorge Garza, Rubicelia Vargas and Alberto Vela. An Exchange-Correlation Potential With Built in Discontinuity and Correct Long Range Behavior.
    CP979, Recent Developments in Physical Chemistry, 3rd Mexican Meeting on Mathematical and Experimental Physics, edited by E. Díaz-Herrera and E. Juaristi. American Institute of Physics. 11-20 (2008).

98. Alejandra M. Navarrete-López, Jorge Garza and Rubicelia Vargas. The Kohn-Sham kinetic energy density as indicator of the electron localization: Atomic shell structure.
    J. Chem. Phys. 128, 104110-1-104110-8 (2008)

99. Alejandra M. Navarrete-López, Jorge Garza and Rubicelia Vargas. Relationship between the critical points found by the ELF and AIM approaches in adducts with hydrogen bonds.
    J. Phys. Chem. A. 111, 11147-11152 (2007).

100. José Luis Gázquez, Jorge Garza, Fernando D. Hinojosa and Alberto Vela. Chemical hardness and the discontinuity of the Kohn-Sham exchange-correlation potential.
     J. Chem. Phys. 126, 214105 (2007).

101. José-Zeferino Ramírez, Rubicelia Vargas, Jorge Garza and Benjamin P. Hay. Performance of the Effective Core Potentials of Ca, Hg, and Pb in Complexes with Ligands Containing N and O Donor Atoms.
     J. Chem. Theory and Comput. 2, 1510-1519 (2006).

102. Carlos Frontana, Álvaro Vázquez-Mayagoitia, Jorge Garza, Rubicelia Vargas and Ignacio González.
     Substituent Effect on a Family of Quinones in Aprotic Solvents: An Experimental and Theoretical Approach.
     J. Phys. Chem. A. 110, 9411-9419 (2006).

103. Álvaro Vázquez-Mayagoitia, Rubicelia Vargas, Jeffrey A. Nichols, Patricio Fuentealba and Jorge Garza.
     Relationship between singlet-triplet excitation energies and the Kohn-Sham orbitals obtained with potentials that exhibit a wrong asymptotic behavior.
     Chem. Phys.Lett. 419, 207-212 (2006).

104. Myrna H. Matus, Jorge Garza and Marcelo Galván.
     The effect of double bonds on the conducting properties of ciguatoxin 3C and tetrahydropyrane based polymers: A theoretical study.
     J. Phys. Chem. B. 110, 1172-1178 (2006).

105. N. Aquino, Jorge Garza, A. Flores-Riveros, J. F. Rivas-Silva and K. D. Sen.
     Confined helium atom low-lying s-states analyzed through correlated Hylleraas wave functions and the Kohn-Sham model.
     J. Chem. Phys. 124, 054311 (2006). DOI: 10.1063/1.2148948

106. Jorge Garza, Rubicelia Vargas, Andrés Cedillo, Marcelo Galván and Pratim Kumar Chattaraj.
     Comparison between the frozen core and finite differences approximations for the generalized spin-dependent global and local reactivity descriptors in small molecules.
     Theo. Chem. Accounts. 115, 257-265 (2006).

107. Rubicelia Vargas, Jorge Garza and Andrés Cedillo.
     A Koopmans-like approximation in the Kohn-Sham method and the impact of the frozen core approximation on the computation of the reactivity parameters of the density functional theory.
     J. Phys. Chem. A 109, 8880-8892 (2005).

108. Jorge Garza, Rubicelia Vargas, Norberto Aquino and K. D. Sen.
     DFT reactivity indices in confined many-electron atoms.
     J. Chem. Sciences. 117, 379-386 (2005.) DOI: 10.1007/BF02708341

109. Rubicelia Vargas, Jorge Garza, Friesner, R. A., Stern, H., Benjamin P. Hay and David A. Dixon.
     Reply to Comment on "Strength of the N-H...O=C and C-H...O=C Bonds in Formamide and N-Methylacetamide Dimers"
     J. Phys. Chem. A. 109, 6991-6992 (2005).

110. Jorge Garza, José-Zeferino Ramírez and Rubicelia Vargas.
     The role of Hartree-Fock and Kohn-Sham orbitals in the basis set superposition error for systems linked by hydrogen bonds.
     J. Phys. Chem. A. 109, 643-651 (2005).

111. K. D. Sen, Jorge Garza, Rubicelia Vargas and Alberto Vela.
     Effective pressure induced electronic transition in spherically confined alkali metal atoms.
     Proc. Indian Natn. Sci. Acad. 70A, 675-681 (2004).

112. Benjamin P. Hay, Maciej Gutowski, David A. Dixon, Jorge Garza, Rubicelia Vargas, and Bruce A. Moyer.
     Structural Criteria for the Rational Design of Selective Ligands: Convergent Hydrogen Bonding Sites for the Nitrate Anion.
     J. Am. Chem. Soc. 126, 7925-7934 (2004).

113. Myrna H. Matus, Jorge Garza and Marcelo Galván.
     Basis set effects on frontier molecular orbital energies and energy gaps: A comparative study between plane waves and localized basis functions in molecular systems.
     J. Chem. Phys. 120, 10359-10363 (2004).

114. Jorge Garza, Rubicelia Vargas, Martín Gómez, Ignacio González, Felipe J. González.
     Theoretical and Electrochemical Study of the Quinone-Benzoic Acid adduct linked by Hydrogen Bonds.
     J. Phys. Chem. A 107, 11161-11168 (2003).

115. Martín Gómez, Ignacio González, Felipe J. González, Rubicelia Vargas and Jorge Garza.
     The association of neutral systems linked by hydrogen bond interactions: a quantitative electrochemical approach.
     Electrochemistry Communications 5, 12-15 (2003).

116. K. D. Sen, B. Mayer, P. C. Schmidt, Jorge Garza, Rubicelia Vargas, Alberto Vela.
     Static dipole and quadrupole polarizability of confined hydrogen atom with Z=N/3 (N=1-5).
     Int. J. Quantum. Chem. 90, 491-496 (2002). DOI: 10.1002/qua.946

117. Rubicelia Vargas, Andrés Cedillo, Jorge Garza and Marcel o Galván
     Reactivity criteria in spin-polarized density functional theory.
     Reviews of Modern Quantum Chemistry, pag. 936-965. Edited by K. D. Sen. World Scientific. Singapore 2002.

118. Jorge Garza, Carl A. Fahlstrom, Rubicelia Vargas, Jeffrey A. Nichols and David A. Dixon.
     Orbitals from molecular orbital and density functional theories for ionic systems.
     Reviews of Modern Quantum Chemistry, pag. 1508-1536. Edited by K. D. Sen. World Scientific. Singapore 2002.

119. Felipe Aparicio, Jorge Garza, Andrés Cedillo, Rubicelia Vargas and Marcelo Galván
     The local multiplicative potential of the self-interaction corrected approximation.
     Reviews of Modern Quantum Chemistry, pag. 755-786. Edited by K. D. Sen. World Scientific. Singapore 2002.

120. Rubicelia Vargas, Jorge Garza, Benjamin P. Hay and David A. Dixon.
     Conformational study of the Alanine Dipeptide at the MP2 and DFT levels.
     J. Phys. Chem. A 106, 3213 (2002).

121. K. D. Sen, Jorge Garza, Rubicelia Vargas and Norberto Aquino.
     Static dipole polarizability of shell-confined hydrogen atom.
     Phys. Lett. A. 295, 299 (2002). DOI: 10.1016/S0375-9601(02)00148-2

122. Arup Banerjee, K. D. Sen , Jorge Garza and Rubicelia Vargas.
     Mean excitation energy, static polarizability, and hyperpolarizability of the spherically confined hydrogen atom.
     J. Chem. Phys. 116, 4054 (2002). DOI: 10.1063/1.1449460

123. Benjamin P. Hay, David A. Dixon, Rubicelia Vargas, Jorge Garza and Kenneth N. Raymond.
     Structural Criteria for the Rational Design of Selective Ligands. 3. Quantitative Structure-Stability Relationship for Iron (III) Complexation by Tris-Catecholamide Siderophores.
     Inorganic Chemistry 40, 3922 (2001).

124. Rubicelia Vargas, Jorge Garza, David A. Dixon and Benjamin P. Hay.
     Conformational analysis of N-benzylformamide.
     J. of Mol. Struc. (THEOCHEM) 541, 243 (2001).

125. Rubicelia Vargas, Jorge Garza, Friesner, R. A., Stern, H., Benjamin P. Hay, David A. Dixon.
     Strength of the N-H..O=C and C-H..O=C Bonds in Formamide and N-Methylacetamide Dimers.
     J. Phys. Chem. A 105, 4963 (2001).

126. Rubicelia Vargas, Jorge Garza, David A. Dixon and Benjamin P. Hay
     C(sp2)-C(Aryl) Bond Rotation Barrier in N-Methylbenzamide
     J. Phys. Chem. A 105, 774 (2001).

127. Jorge Garza, Rubicelia Vargas, Jeffrey A. Nichols and David A. Dixon.
     Orbital energy analysis with respect to LDA and self-interaction corrected exchange-only potentials.
     J. Chem. Phys. 114, 639 (2001).

128. Jorge Garza, Jeffrey A. Nichols and David A. Dixon.
     The role of the local-multiplicative Kohn-Sham potential on the description of occupied and unoccupied orbitals.
     J. Chem. Phys. 113, 6029 (2000).

129. Jorge Garza, Jeffrey A. Nichols and David A. Dixon.
     The optimized effective potential and the self-interaction correction in density functional theory: Application to molecules.
     J. Chem. Phys. 112, 7880 (2000).

130. Jorge Garza, Jeffrey A. Nichols and David A. Dixon.
     The Hartree product and the description of local and global quantities in atomic systems: A study within Kohn-Sham theory.
     J. Chem. Phys. 112, 1150 (2000).

131. Kalidas D. Sen, Jorge Garza, Rubicelia Vargas and Alberto Vela.
     Atomic Ionization Radii using Janak's Theorem.
     Chem. Phys. Lett. 325, 29 (2000). DOI: 10.1016/S0009-2614(00)00670-9

132. Jorge Garza, Rubicelia Vargas, Alberto Vela and Kalidas D. Sen.
     Shell Structure in Free and Confined Atoms Using the Density Functional Theory.
     Jounal of Molecular Structure (THEOCHEM) 501, 183 (2000). DOI: 10.1016/S0166-1280(99)00428-5

133. Rubicelia Vargas, Jorge Garza, David A. Dixon and Benjamin P. Hay.
     Conformational Analysis of N, N, N', N'-tetramethylsuccinamide: The role of C -H...O hydrogen bond.
     J. Phys. Chem A 104, 5115(2000).

134. Rubicelia Vargas, Jorge Garza, David A. Dixon and Benjamin P. Hay.
     How Strong is the C-H...O=C Hydrogen Bond?
     J. Am. Chem. Soc. 122, 4750(2000).

135. Jorge Garza, Rubicelia Vargas and Alberto Vela.
     Numerical self-consistent-field method to solve the Kohn-Sham equations in confined many-electron atoms.
     Phys. Rev. E 58, 3949 (1998). DOI: 10.1103/PhysRevE.58.3949

136. Jorge Garza and Alberto Vela.
     Comment to ''Eigenvalue spectrum of the independent-fermion kinetic energy level''.
     Phys. Rev. A. 58, 3358 (1998). DOI:10.1103/PhysRevA.58.3358

137. Rubicelia Vargas, Jorge Garza and Alberto Vela.
     "Replay to 'Comment to Strongly convergent method to solve one-dimensional quantum problems'".
     Phys. Rev. E56, 1283(1997).

138. Rubicelia Vargas, Jorge Garza and Alberto Vela.
     Strongly convergent method to solve one-dimensional quantum problems.
     Phys. Rev. E53, 1954 (1996). DOI:10.1103/PhysRevE.53.1954

139. Jorge Garza and Juvencio Robles.
     Local Hardness Revisited: Definiton and the Spin-Polarized Kohn-Sham Formulation of Density Functional Theory.
     Int. J. Quantum Chem. 49, 159 (1994). DOI:10.1002/qua.560490308

140. Jorge Garza and Juvencio Robles.
     Density-functional-theory softness kernel.
     Phys. Rev. A47, 2680 (1993). DOI:10.1103/PhysRevA.47.2680

Índice

• El Aula Invertida.

• Programación aplicada a la química.

• Química Cuántica Avanzada.

• Geometría Analítica.

• Curso de Simulación

• Curso de Estado Sólido en Puebla (2018)

• Curso de Estado Sólido en Toluca (2021)

• Estructura de la materia

• Estructura Electrónica de Sistemas Extendidos

• Fisicoquímica IV

• GPUAM (versión beta)

• WFX(protein)

• WFX(cyclodextrin)[input_rho, input_gradient, input_nci, input_elf, input_cp]

• WFX(poly-alaline)(input_rho, input_gradient, input_laplacian)

• Teoría de funcionales de la densidad

• Teoría de perturbaciones independiente del tiempo

• Posgrado en Química

• Curso de actualización para profesores del Colegio de Bachilleres. Julio de 2005.

• Conferencia: La química y las supercomputadoras. Mayo de 2005.

• V Congreso Internacional de Formación y Modelación en Ciencias Básicas.
  Universidad de Medellín 2013
  
• Charla

• Taller en la Universidad Andrés Bello. Octubre de 2024

• Estructura electrónica de átomos y moléculas (IEMS 2014). Se recomienda ver el documento con acrobat reader en modo de presentación para ver las animaciones.

• Uso de GNUPLOT

• Experiencias en LINUX

• Experiencias en OS

Índice

---

Líneas de Investigación
• Desarrollo de código en paralelo usando MPI y CUDA en GPUs.

• Búsqueda de puntos críticos usando algoritmos acelerados por GPUS.

• Desarrollo y estudio de potenciales de intercambio y correlación con el comportamiento asintótico correcto.

• Propiedades ópticas en sistemas confinados.

• Implementación y uso de la técnica del propagador del electrón en átomos confinados.

• Estimación de la energía de correlación en átomos confinados.

• Estudio teórico en sistemas sometidos a altas presiones usando la Teoría de Funcionales de la Densidad.

Índice

---

Colaboraciones

• Dr. Norberto Aquino. UAM-Iztapalapa, MÉXICO.

• Dr. David A. Dixon. University of Alabama, USA.

• Dr. Juan Fernando Espinal. Universidad de Antioquia, COLOMBIA.

• Dr. Patricio Fuentealba. Universidad de Chile, CHILE.

• Dr. Antonio Flores. Benemérita Universidad Autónoma de Puebla, MÉXICO.

• Dr. José Luis Gázquez. UAM-Iztapalapa, MÉXICO.

• Dr. Felipe J. González. CINVESTAV, MÉXICO.

• Dr. Ignacio González. UAM-Iztapalapa, MÉXICO.

• Dra. Doris Guerra. Universidad de Antioquia, COLOMBIA.

• Dr. Benjamin P. Hay. Oak Ridge National Laboratory, USA.

• Dr. Julio M. Hernández Pérez. Benemérita Universidad Autónoma de Puebla, MÉXICO.

• Dr. Ilich A. Ibarra. Universidad Nacional Autónoma de México, MÉXICO.

• Dra. Ana Martínez. Universidad Nacional Autónoma de México, MÉXICO.

• Dr. Jeffrey A. Nichols. Oak Ridge National Laboratory, USA.

• Dr. Albeiro Restrepo. Universidad de Antioquia, COLOMBIA.

• Dr. Kalidas D. Sen. University of Hyderabad, INDIA.

• Dr. William Tiznado. Universidad Andrés Bello, CHILE.

• Dra. Rubicelia Vargas. UAM-Iztapalapa, MÉXICO.

• Dr. Alberto Vela. CINVESTAV, MÉXICO.

• Dr. Toby D. Young. IFTR of the Polish Academy of Sciences, POLONIA.

Índice