FQT

Listado de publicaciones hasta el 2025

  1. From Infinite Helices to β Sheets: Structural Insights from Electronic Structure Calculations.
    F. Adasme-Carreño, C. Muñoz-Gutiérrez, M. Bedolla, J. Ireta.
    J. Chem. Theory Comput. 21, 11783-11795 (2025).

  2. On the quest for understanding hydrogen bonding effects and its nature.
    B. Gutiérrez and J. Ireta.
    J. Mex. Chem. Soc. 69, 344-354 (2025).

  3. The Use of Grand Canonical Density Functional Theory Global and Local Reactivity Parameters to Study Electrochemical Processes in Energy Storage Materials
    , Claudia Islas-Vargas, Alfredo Guevara-García, Marcelo Galván, Journal of the Mexican Chemical Society, 69(1), 268-292 (2025). https://doi.org/10.29356/jmcs.v69i1.2289
  4. Global, local and non-local reactivity descriptors in conceptual density functional theory
    Paulino Zerón, Maurizio A. Pantoja-Hernández, Marco Franco-Pérez and José L. Gázquez
    Journal of Chemical Sciences (2025) 137, 116 (2025)
  5. Generalized quadratic model for charge transfer
    Angel Albavera-Mata, José L. Gázquez and Alberto Vela
    Physical Chemistry Chemical Physics 27, 11318 (2025)
  6. An elementary derivation of the “|Δμ| big is good” rule and its implications in several reactivity principles
    José L. Gázquez and Marco Franco-Pérez
    Journal of Chemical Physics 162, 174114 (2025)
  7. Constrained dipole moment density functional theory for the calculation of the charge- transfer energy in non-covalent complexes
    Eduardo Zúñiga-Rivera, Javier Carmona-Espíndola and José L. Gázquez
    Journal of Chemical Physics 162, 124104 (2025)
  8. Charge Transfer Is Promoted by Electronic Heat Exchange in Atoms and Molecules
    Marco Franco-Pérez and José L. Gázquez
    Journal of Physical Chemistry Letters 16, 2283−2294 (2025)
  9. Local and non-local chemical potential and hardness: a grand canonical ensemble approach
    Paulino Zerón, Maurizio A. Pantoja-Hernández, Marco Franco-Pérez and José L. Gázquez
    Journal of Molecular Modeling 31, 90 (2025)
  10. How the nNu→σ*C-Cl hyper-conjugation interaction affects intrinsic reactivity in an SN2 reaction
    Leonardo Saravia F., Jorge Gutiérrez-Flores, Eduardo H. Huerta, Jorge Garza, Rubicelia Vargas and Marcos Hernández-Rodriguez. . Physical Chemistry Chemical Physics. In press (2025). DOI: 10.1039/D5CP02545A

  11. Multi-Component Synthesis of New Fluorinated-Pyrrolo[3,4-b]pyridin-5-ones Containing the 4-Amino-7-chloroquinoline Moiety and In Vitro–In Silico Studies Against Human SARS-CoV-2
    Roberto E. Blanco-Carapia, Ricardo Hernández-López, Sofía L. Alcaraz-Estrada, Rosa Elena Sarmiento-Silva, Montserrat Elemi García-Hernández, Nancy Viridiana Estrada-Toledo, Gerardo Padilla-Bernal, Leonardo D. Herrera-Zúñiga, Jorge Garza, Rubicelia Vargas, Eduardo González-Zamora, and Alejandro Islas-Jácome. . International Journal of Molecular Science. 26, 7651 (2025). DOI: 10.3390/ijms26157651

  12. Non-covalent interactions in MOFs: a quantum approach to gas adsorption and molecular encapsulation
    Erika Medel and Rubicelia Vargas. . Front. Chem. 15, 1579977 (2025). DOI: 10.3389/fchem.2025.1579977

  13. Gas-flow activation of MOFs: unlocking efficient catalysis through dynamic bonding
    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. . Chemical Science. 16, 2581 (2025). DOI: 10.1039/d4sc07011a

  14. Effect of monosubstitution on the stability of phenylnitrene: A density functional theory study.

    Juan Carlos Posadas-Hurtado, Francisco Méndez, Marco Martín González-Chávez, María de los Ángeles Zermeño-Macías. Tetrahedron, 173 (2025), 134469. https://doi.org/10.1016/j.tet.2025.134469.
  15. Sustainable synthesis of sulfonamides via oxidative chlorination in alternative solvents: a general, mild, and eco-friendly strategy.

    Abelardo Gutiérrez Hernández, Francisco J. Sierra-Molero, Alejandro Baeza Carratalá, Francisco Méndez, Claudia Araceli Contreras-Celedón, Diego A. Alonso. RSC Sustainability, 3 (2025), 4556-4560. DOI: 10.1039/d5su00405e.
  16. Analysis of the Gas Phase Acidity of Substituted Hydroxybenzoic Acids Using Fukui function.

    Ramsés E. Ramírez, Francisco Méndez. J. Chem. Sci., 137 (2025), 74. https://doi.org/10.1007/s12039-025-02419-1.
  17. NMR-Based Structural Analysis of Highly Substituted Pyridines From Kondrat'eva Aza-Diels–Alder Cycloadditions.

    Galdina V. Suárez-Moreno, Francisco Méndez, Atilano Gutierrez-Carrillo, Mónica A. Rincón-Guevara, Yoarhy A. Amador-Sánchez, Alejandro Islas-Jácome, Eduardo González-Zamora. Magnetic Resonance in Chemistry, 2025; 0: 1–9. https://doi.org/10.1002/mrc.
  18. Charge-transfer through the dipole moment.
    J. Carmona-Espíndola, A. Flores, J. Ireta and J. L. Gázquez.
    J. Chem. Phys. 161, 234109 (2024).

  19. Spurious proton transfer in hydrogen bonded dimers.
    J. Bautista-Renedo and J. Ireta.
    Phys. Chem. Chem. Phys. 26, 21468-21475 (2024).

  20. Hydrodesulfurization of dibenzothiophene: a machine learning approach.
    G. Castro, J. Cruz-Borbolla, M. Galván, A. Guevara-García, J. Ireta, M. H. Matus, A. Meneses-Viveros, L. I. Perea-Ramírez and M. Pescador-Rojas.
    ChemistryOpen e202400062 (2024).

  21. Conformational preferences of dipeptide zwitterions in aqueous solvent.
    F. Adasme-Carreño, A. Ochoa-Calle, M. Galván and J. Ireta.
    Phys. Chem. Chem. Phys. 26, 8210-8218 (2024).

  22. Theoretical study of the oxidative desulfurization reaction in sulfur compounds present in crude oil
    , Luis Ignacio Perea-Ramírez, Paulino Zerón, Luis Ángel Zárate-Hernández, Guadalupe Castro, Marcelo Galván, Marco Franco-Pérez, Myrna H. Matus, Julián Cruz, Computational and Theoretical Chemistry 1241 (2024) 114887. https://doi.org/10.1016/j.comptc.2024.114887
  23. Redox properties of PbO2
    , IrO2 and SnO2 (110) surfaces with an adsorbed OH molecule: a chemical reactivity study in the grand canonical ensemble, Claudia Islas-Vargas, Alfredo Guevara-García, Marcelo Galván, Theoretical Chemistry Accounts, 143, 34, (2024). https://doi.org/10.1007/s00214-024-03103-2
  24. Hydrodesulfurization of Dibenzothiophene: A Machine Learning Approach
    , Guadalupe Castro, Julián Cruz‐Borbolla, Marcelo Galván, Alfredo Guevara‐García, Joel Ireta, Myrna H Matus, Amilcar Meneses‐Viveros, Luis Ignacio Perea‐Ramírez, Miriam Pescador‐Rojas, ChemistryOpen, e202400062, (2024). https://doi.org/10.1002/open.202400062
  25. Conformational preference of dipeptide zwitterions in aqueous solvents
    , Francisco Adasme-Carreño, Alvaro Ochoa-Calle, Marcelo Galván, Joel Ireta, Physical Chemistry Chemical Physics, 26, 8210-8218 (2024). https://doi.org/10.1039/d3cp05742a
  26. Adsorption grand potential of OH on metal oxide surfaces
    , Claudia Islas-Vargas, Alfredo Guevara-García, Marcelo Galván, Journal of Molecular Modeling (2024) 30:379. https://doi.org/10.1007/s00894-024-06170-1
  27. Charge-transfer energy through the dipole moment
    Javier Carmona-Espíndola, Anaid Flores, Joel Ireta and José L. Gázquez
    Journal of Chemical Physics 161, 234109 (2024)
  28. Temperature and external fields in conceptual density functional theory
    Marco Franco-Pérez, Farnaz Heidar-Zadeh,Paul W. Ayers, Frank De Proft,Alberto Vela, José L. Gázquez and Paul Geerlings
    Journal of Chemical Science 15, 20090 (2024)
  29. ADCHα-I population analysis and constrained dipole moment density functional theory in force fields for molecular simulations
    Javier Carmona-Espíndola, Valeria García-Melgarejo, Edgar Núñez-Rojas, Samantha Mendoza, Abraham García, José L. Gázquez and José Alejandre
    Journal of Chemical Physics 161, 144103 (2024)
  30. Local and non-local descriptors of site and bond chemical reactivity of molecules
    José L. Gázquez, Paulino Zerón, Maurizio A. Pantoja-Hernández and Marco Franco-Pérez
    En “Electron Density: Concepts, Computation and DFT Applications”, Editado por P. K. Chattaraj and D. Chakraborty, Cap. 3, 35-52 (Wiley, New Jersey, 2024) (2024)
  31. Revealing the Role of Noncovalent Interactions on the Conformation of the Methyl Group in Tricyclic Orthoamide
    Jorge Gutiérrez-Flores, Eduardo H Huerta, Gabriel Cuevas, Jorge Garza, and Rubicelia Vargas. . The Journal of Organic Chemistry. 89, 257 (2024). DOI: 10.1021/acs.joc.3c02016

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

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

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

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

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

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

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

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

  40. ZnCl2-Based Deep Eutectic Solvent as Solvent-Catalyst in the Michael Addition Reaction of Pyrrole to Maleimide.

    Abelardo Gutiérrez-Hernández, Fátima M. Soto-Suárez, Arlette Richaud, Francisco Méndez, Claudia Araceli Contreras-Celedón. Molecules, 29 (2024), 5381. https://doi.org/10.3390/molecules29225381.
  41. The use of constrained methods to analyze the molecular reactivity and to define a new type of pseudo atoms, Cedillo, Andres; Martinez-Aguilar, Jose-Remy, J. Mol. Model., 30, 269 (2024)
  42. Effect of strand register in the stability and reactivity of crystals from peptides forming amyloid fibrils.
    C. Muñoz-Gutiérrez, F. Adasme-Carreño, J. Alzate-Morales and J. Ireta.
    Phys. Chem. Chem. Phys. 25, 23885-23893 (2023).

  43. Study of a smooth interpolation between Hirshfeld and iterative Hirshfeld population analyses
    Javier Carmona-Espíndola and José L. Gázquez
    Computational and Theoretical Chemistry 1229, 114335 (2023)
  44. Perturbed reactivity descriptors in the two parabolas model of fractional electron number
    Maurizio A. Pantoja-Hernández, Marco Franco-Pérez, Ramón Alain Miranda-Quintana and José L. Gázquez
    Theoretical Chemistry Accounts 142, 92 (2023)
  45. Can we predict ambident regioselectivity using the chemical hardness?
    Ramón Alain Miranda-Quintana, Alberto Vela, Frank De Proft, Marco Martínez González and José L. Gázquez
    Physical Chemistry Chemical Physics 25, 13611 (2023)
  46. Perturbed reactivity descriptors in the grand canonical ensemble
    Maurizio A. Pantoja-Hernández, Marco Franco-Pérez, Ramón Alain Miranda-Quintana and José L. Gázquez
    Molecular Physics e2199105 (2023). https://doi.org/10.1002/qua.27076 (2023)
  47. A conceptual density functional theory approach to substituent effects in fluorescence processes: The case of naphthalimide derivatives
    Alejandro Piedras, Javier Carmona-Espíndola, Rubén Arroyo and José L. Gázquez
    International Journal of Quantum Chemistry 123, e27076 (2023)
  48. Non-covalent interactions in polymorphs of urea under pressure
    Gerardo Padilla-Bernal, Jorge Gutiérrez-Flores, Jorge Garza and Rubicelia Vargas. . Theoretical Chemistry Accounts. 142, 42 (2023). DOI:10.1007/s00214-023-02978-x

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

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

  51. Salt bridge: key interaction between antipsychotics and receptors
    Gerardo Padilla-Bernal, Rubicelia Vargas and Ana Martínez. . Theoretical Chemistry Accounts 142, 65 (2023). DOI:10.1007/s00214-023-03016-6

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

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

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

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

  56. 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
    Jennifer Cuellar, Lorena Parada-Díaz, Jorge Garza and Sol M. Mejía. . Molecules 28, 2674 (2023). DOI:10.3390/molecules28062674

  57. Si5-pentagonal Rings and Y-shaped Si4 building blocks in Li32Si18 System: Similarities with the crystalline Zintl phase Li12Si7
    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. . Molecular Systems Design & Engineering 8, 207 (2023). DOI:10.1039/D2ME00152G

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

  59. Activated layered double hydroxides: assessing the surface anion basicity and its connection with the catalytic activity in the cyanoethylation of alcohols.
    G. Castro, J. S. Valente, M. Galván and J. Ireta.
    Phys. Chem. Chem. Phys. 24, 23507-23516 (2022).

  60. Activated layered double hydroxides: assessing the surface anion basicity and its connection with the catalytic activity in the cyanoethylation of alcohols. Guadalupe Castro
    , Jaime S Valente, Marcelo Galván, Joel Ireta, Physical Chemistry Chemical Physics, 24, (38), 23507-23516 (2022).
  61. Hardness of molecules and bandgap of solids from a generalized gradient approximation exchange energy functional
    Javier Carmona-Espíndola, Anaid Flores, José L. Gázquez, Alberto Vela and S. B. Trickey
    Journal of Chemical Physics 157, 114109 (2022)
  62. Charge Transfer Models in Conceptual DFT
    Alberto Vela, José L. Gázquez and Ulises Orozco-Valencia
    En “Conceptual Density Functional Theory: Towards a New Chemical Reactivity Theory”, Editado por Shubin Liu, Cap. 11, 209-228 (Wiley, New Jersey, 2022) (2022)
  63. Finite Temperature Conceptual Density Functional Theory
    José L. Gázquez and Marco Franco-Pérez
    En “Conceptual Density Functional Theory: Towards a New Chemical Reactivity Theory”, Editado por Shubin Liu, Cap. 8, 137-160 (Wiley, New Jersey, 2022) (2022)
  64. Charge transfer excitations and constrained density functional theory
    Javier Carmona-Espíndola and José L. Gázquez
    Theoretical Chemistry Accounts 141, 1 (2022)
  65. Deformations of cyclodextrins and their influence to form inclusion compounds
    Joanatan-Michael Bautista-Renedo, Raymundo Hernández-Esparza, Erick Cuevas-Yañez, Horacio Reyes-Pérez, Rubicelia Vargas, Jorge Garza, and Nelly González-Rivas. . International Journal of Quantum Chemistry 122, e26859 (2022). DOI:10.1002/qua.26859

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

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

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

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

  70. Lysine functionalized cellulose for a zwitterion-based immobilization of laccase enzyme and removal of commercial dyes from aqueous media.

    Nadia B. Haro-Maresa, Juan C. Meza-Contreras, Fernando A. López-Dellamary, Arlette Richaud, Francisco Méndez, Brenda G. Curiel-Olague, Gerd Buntkowsky, Ricardo Manríquez-González. Surfaces and Interfaces, 35 (2022), 102412. https://doi.org/10.1016/j.surfin.2022.102412.
  71. Understanding the unusual stiffness of hydrophobic dipeptide crystals.
    J. M. del Campo and J. Ireta.
    Phys. Chem. Chem. Phys. 23, 11931-11936 (2021).

  72. PSIQUE: Protein Secondary Structure Identification on the Basis of Quaternions and Electronic Structure Calculations.
    F. Adasme-Carreño, J. Caballero and J. Ireta.
    J. Chem. Inf. Model. 61, 1789-1800 (2021).

  73. Electronic structure behavior of PbO2
    , IrO2, and SnO2 metal oxide surfaces (110) with dissociatively adsorbed water molecules as a function of the chemical potential, Claudia Islas-Vargas, Alfredo Guevara-García, Marcelo Galván, J. Chem. Phys. 174, 074704 (2021).
  74. Effects of Intra-Structural Interactions of Indium Hexacyanoferrate on the Li+ and K+ Intercalation Potential
    , Jhon Harrison Sierra-Uribe, Claudia Islas-Vargas, Alfredo Guevara-García, M. Oliver-Tolentino, G. Ramos-Sánchez, Marcelo Galván, Ignacio González, Journal of The Electrochemical Society, 168, (10), 100511 (2021).
  75. Determination of active sites on Na2SiO3 and Li2SiO3 catalysts for methanol dissociation and methoxide stabilization concerning biodiesel production
    , Cristina Cuautli, Issis Romero-Ibarra, Jorge Vazquez-Arenas, Marcelo Galvan, Fuel, 298, 15, 120840 (2021).
  76. Conceptual density functional theory in the grand canonical ensemble
    José L. Gázquez, Marco Franco-Pérez, Paul W. Ayers and Alberto Vela
    En “Chemical reactivity in confined systems: Theory, Modelling and Applications”, Editado por P. K. Chattaraj and D. Chakraborty, 191-212 (Wiley, New Jersey, 2021) (2021)
  77. Perturbation approach to constrained electron transfer in density functional theory
    Javier Carmona-Espíndola and José L. Gázquez
    Theoretical Chemistry Accounts 140, 96 (2021)
  78. Analysis of the kinetic energy functional in the generalized gradient approximation
    Héctor I. Francisco, Javier Carmona-Espíndola and José L. Gázquez
    Journal of Chemical Physics 154, 084107 (2021)
  79. Identification of the preferential CO and SO2 adsorption sites within NOTT-401.
    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. Physical Chemistry Chemical Physics. 23 1454-1463 (2021). DOI:10.1039/D0CP04668J

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

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

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

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

  84. Juan José García-Miranda, Jorge Garza, Ilich Ibarra, Ana Martínez, Michael Adan Martínez-Sánchez, Marcos Rivera-Almazo y Rubicelia Vargas. Electronic Structure of Systems Confined by Several Spatial Restrictions. In Chemical Reactivity in Confined Systems: Theory, Modelling and Applications. Wiley (2021).
  85. Copper and neurodegenerative disorders: potential drugs for possible successful treatment
    Ana Martínez, Rubicelia Vargas, Sara E. Pérez-Figueroa, Estrella Ramos. . Theoretical Chemistry Accounts. 140:71 (2021).
  86. Electronic Structure of Systems Confined by Several Spatial Restrictions. In Chemical Reactivity in Confined Systems: Theory, Modelling and Applications.
    Juan-José García-Miranda, Jorge Garza, Ilich A. Ibarra, Ana Martínez, Michael-Adán Martínez-Sánchez, Marcos Rivera-Almazo, Rubicelia Vargas. Wiley (2021).DOI: 10.1002/9781119683353.ch4

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

  88. Deep Eutectic Solvent Choline Chloride/p-toluenesulfonic Acid and Water Favor the Enthalpy-Driven Binding of Arylamines to Maleimide in Aza-Michael Addition.

    Abelardo Gutiérrez-Hernández, Arlette Richaud, Luis Chacón-García, Carlos J. Cortés-García, Francisco Méndez, Claudia Araceli Contreras-Celedón. J. Org. Chem., 86 (2021), 223-234. https://dx.doi.org/10.1021/acs.joc.0c02039.
  89. Electrophilic Modulation of the Superoxide Anion Radical Scavenging Ability of Copper(II) Complexes with 4-Methyl Imidazole.

    Arlette Richaud, Francisco Méndez, Noráh Barba-Behrens, Pierre Florian, Omar N. Medina-Campos, and José Pedraza-Chaverri. J. Phys. Chem. A, 125 (2021), 2394-2401. https://doi.org/10.1021/acs.jpca.0c10654.
  90. Green synthesis of symmetric dimaleamic acids from dianilines and maleic anhydride: behind new bidentate ligands for MOFs.

    Julio C. Flores-Reyes, José L. Sosa-Juárez, Mayra Sánchez-Serratos, Perla Islas-Jácome, Atilano Gutiérrez-Carrillo, Francisco Méndez, Galdina V. Suárez-Moreno, Alejandro Islas-Jácome, Eduardo González-Zamora. Chem. Proc., 3 (2021), 92. https://doi.org/10.3390/ecsoc-24-08379.
  91. Nucleus-Independent Chemical Shift (NICS) as a Criterion for the Design of New Antifungal Benzofuranones.

    María de los Ángeles Zermeño-Macías, Marco M. González-Chávez, Francisco Méndez, Arlette Richaud, Rodolfo González-Chávez, Luis E. Ojeda-Fuentes, Perla del Carmen Niño-Moreno, Roberto Martínez. Molecules, 26 (2021), 5078. https://doi.org/10.3390/molecules26165078.
  92. Establishing the Relationship between Quantum Capacitance and Softness of N-Doped Graphene/Electrolyte Interfaces within the Density Functional Theory Grand Canonical Kohn–Sham Formalism
    , Alvaro Ochoa-Calle, Alfredo Guevara-García, Jorge Vazquez-Arenas, Ignacio González, and Marcelo Galván, J. Phys. Chem. A, 124, 573–581 (2020).
  93. Generalized Gradient Approximations with Local Parameters
    Angel Albavera-Mata, Karla Botello-Mancilla, S. B. Trickey, José L. Gázquez and Alberto Vela
    Physical Review B 102, 035129 (2020)
  94. Temperature Dependent Approach to Electronic Charge Transfer
    Marco Franco-Pérez, José L. Gázquez, Paul Ayers and Alberto Vela
    Journal of Physical Chemistry A 124, 5465-5473 (2020)
  95. Study of organic reactions using temperature dependent chemical reactivity descriptors
    Marco Franco-Pérez, Carlos A. Polanco-Ramírez, José L. Gázquez, Paul W. Ayers and Alberto Vela
    Theoretical Chemistry Accounts 139, 44 (2020)
  96. Constrained dipole moment density functional theory for charge distributions in force fields for the study of molecular fluids
    Javier Carmona-Espíndola, Edgar Núñez-Rojas, Valeria García-Melgarejo, José L. Gázquez and José Alejandre
    Journal of Chemical Physics 152, 124116 (2020)
  97. Conceptual density functional theory: status, prospects, issues
    Paul Geerlings, Eduardo Chamorro, Pratim Kumar Chattaraj, Frank De Proft, José L. Gázquez, Shubin Liu, Christophe Morell, Alejandro Toro-Labbe, Alberto Vela, Paul Ayers
    Theoretical Chemistry Accounts 139, 36 (2020)
  98. Negative Electron Affinities and Derivative Discontinuity Contribution from a Generalized Gradient Approximation Exchange Functional
    Javier Carmona-Espíndola, José L. Gázquez, Alberto Vela and S. B. Trickey
    Journal of Physical Chemistry A 124, 1334-1342 (2020)
  99. Tsallis entropy: A comparative study for the 1s2-state of helium atom.
    Ibraheem Nasser, César Martínez-Flores, Mostafa Zeama, Rubicelia Vargas, Jorge Garza. Physics Letters A. 392 127136 (2021). DOI: 10.1016/j.physleta.2020.127136

  100. Confined benzene within InOF-1: contrasting CO2 and SO2 capture behaviours
    Luz J. Barrios-Vargas, José G. Ruiz-Montoya, Bruno Landeros-Rivera, J. Raziel Álvarez, Daniel Alvarado-Alvarado, Rubicelia Vargas, Ana Martínez, Eduardo González-Zamora, Ludy M. Cáceres, Juan C. Morales and Ilich A. Ibarra. .
    Dalton Transactions. 49, 2786-2793 (2020). DOI: 10.1039/C9DT04667D

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

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

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

  104. Fluorometric detection of iodine by MIL-53(Al)-TDC
    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. .
    Dalton Transactions. 49 6572-6577 (2020). DOI:10.1039/D0DT00945H

  105. Implementation of the Molecular Electrostatic Potential over GPUs: Large Systems as Main Target.
    J. César Cruz, Ponciano García-Gutierrez, Rafael A. Zubillaga, Rubicelia Vargas and Jorge Garza. 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

  106. Revealing the anti-corrosion mechanism of fluconazole by experimental and theoretical studies
    Victoria Bustos-Terrones, Iris N. Serratos, Rubicelia Vargas, Bruno C.Landeros-Rivera, Estrella Ramos, Ana M.Soto-Estrada, René Guardián-Tapia, Armando Domínguez, Yaneth A. Bustos-Terrones. .
    Materials Science and Engineering: B. 263 114844 (2020). DOI:10.1016/j.mseb.2020.114844

  107. Analyzing the interaction energy between dopaminergic agents and DRD2: is there any difference between risperidone (antagonist), aripiprazole (partial agonist) and pramipexole (agonist)?
    Guillermo Goode-Romero, Laura Domínguez, Rubicelia Vargas, Ilich A.Ibarra, and Ana Martínez. Computational and Theoretical Chemistry. 1197 113125 (2020). 10.1016/j.comptc.2020.113125

  108. New information of dopaminergic agents based on quantum chemistry calculations.
    Guillermo Goode-Romero, Ulrika Winnberg, Laura Domínguez, Ilich A.Ibarra, Rubicelia Vargas, Elisabeth Winnberg and Ana Martínez. Scientific Reports. 10, 21581 (2020). 10.1038/s41598-020-78446-4

  109. Appraisal of chemical-bond making, bond breaking, and electron-transfer in solution in the light of the principle of maximum hardness, Chattaraj, PK; Cedillo, A; Parr, RG; Arnett, EM, J. Org. Chem., 60, 4707-4714 (1995)
  110. Fukui function from a gradient expansion formula, and estimate of hardness and covalent radius for an atom, Chattaraj, PK; Cedillo, A; Parr, RG, J. Chem. Phys., 103, 10621-10626 (1995)
  111. Reactivity indexes and fluctuation formulas in density-functional theory - isomorphic ensembles and a new measure of local hardness, Baekelandt, BG; Cedillo, A; Parr, RG, J. Chem. Phys., 103, 8548-8556 (1995)
  112. Variational method for determining the fukui function and chemical hardness of an electronic system, Chattaraj, PK; Cedillo, A; Parr, RG, J. Chem. Phys., 103, 7645-7646 (1995)
  113. NWChem: Past, present, and future
    NWChem developers. .
    The Journal of Chemical Physics. 152 184102 (2020). DOI:10.1063/5.0004997

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

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

  116. Evaluation of restricted probabilistic cellular automata on the exploration of the potential energy surface of Be6B11-
    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. .
    Theoretical Chemistry Accounts. 139, 41 (2020). DOI: 10.1007/s00214-020-2548-5

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

  118. Electrical conductivity and Vickers microhardness of composites synthesized from multiwalled carbon nanotubes and carbon spheres with poly(methyl methacrylate): a comparative study.

    J. M. Ambriz‑Torres, C. J. Gutierrez‑Garcia, D. L. Garcia‑Ruiz, J. J. Contreras‑Navarrete, F. G. Granados‑Martinez, N. Flores‑Ramirez, M. L. Mondragon‑Sanchez, L. Garcia‑Gonzalez, L. Zamora‑Peredo, O. Hernandez‑Cristobal, F. Méndez, L. Domratcheva‑Lvova. Journal of Material Science: Materials in Electronics, 31 (2020), 7411–7422. https://doi.org/10.1007/s10854-020-02868-z.
  119. Composite synthesis from carbon nanotubes and styrene oligomers, the functionalization and magnetic field effect in their properties.

    F. G. Granados-Martínez, D. L. García-Ruiz, J. J. Contreras-Navarrete, J. M. Ambriz-Torres, C. J. Gutiérrez-García, N. Flores-Ramírez, A. Richaud, F. Méndez, B. Aguilar, O. Hernández-Cristóbal, L. Domratcheva-Lvova. Journal of Material Science: Materials in Electronics, 31 (2020), 7461–7469. https://doi.org/10.1007/s10854-020-02968-w.
  120. Dimerization of pentacyclopentacorannulene C30H10 as a strategy to produce C60H20 as a precursor for C60.

    A. Richaud, M. J. Lopez, J. A. Alonso, F. Méndez. RSC Adv., 10 (2020), 3689-3693. https://doi.org/10.1039/C9RA09804F.
  121. Analysis of the Gas Phase Acidity of Substituted Benzoic Acids Using Density Functional Concepts.

    Jorge A. Amador-Balderas, Michael-Adán Martínez-Sánchez, Ramsés E. Ramírez, Francisco Méndez, Francisco J. Meléndez. Molecules, 25 (2020), 1631. https://doi.org/10.3390/molecules25071631.
  122. Prediction of the tautomer stability and acidity of phenacylpyridines in aqueous solution, Cedillo, Andres; Kvedaraviciute, Sonata; Aidas, Kestutis, Theor. Chem. Acc., 139, 52 (2020)
  123. The Role of the Density Response Kernel in the Protonation Process, Cedillo, Andres, J. Phys. Chem. A, 124, 858-863 (2020)
  124. Theoretical Study of the Catalytic Performance of Activated Layered Double Hydroxides in the Cyanoethylation of Alcohols.
    C. Cuautli, J. S. Valente, J. C. Conesa, M. V. Ganduglia-Pirovano and J. Ireta.
    J. Phys. Chem. C 123, 8777-8784 (2019).

  125. Hydrogen bonding capabilities of group 14 homolegues of HCN and HNC.
    J. M. Bautista-Renedo, H. Reyes-Pérez, E. Cuevas-Yáñez, C. Barrera-Díaz, N. González-Rivas and J. Ireta.
    RSC Adv. 9, 5937-5941 (2019).

  126. Insight into the dipeptide self-assembly process using density functional theory.
    N. E. González-Díaz, R. López-Rendón and J. Ireta.
    J. Phys. Chem. C 123, 2526-2532 (2019).

  127. Experimental and Theoretical Investigation on the Origin of the High Intercalation Voltage of K2Zn3[Fe(CN)6]2 Cathode
    , Claudia Islas-Vargas, Alfredo Guevara-García, M. Oliver-Tolentino, G. Ramos-Sánchez, I. González, Marcelo Galván, Journal of The Electrochemical Society, 166 (3) A5139-A5145 (2019).
  128. The Electronegativities of Pauling and Mulliken in Density Functional Theory
    Marco Franco-Pérez and José L. Gázquez
    Journal of Physical Chemistry A 123, 10065-10071 (2019)
  129. Temperature-dependent approach to chemical reactivity concepts in density functional theory
    José L. Gázquez, Marco Franco-Pérez, Paul W. Ayers, and Alberto Vela
    International Journal of Quantum Chemistry 119, e25797 (2019)
  130. Generalized gradient approximation exchange energy functional with near-best semilocal performance
    Javier Carmona-Espíndola, José L. Gázquez, Alberto Vela and S. B. Trickey
    Journal of Chemical Theory and Computation 15, 303-310 (2019)
  131. Formation of small clusters of NaCl dihydrate in the gas phase.
    Juan-José García, Raymundo Hernández-Esparza, Rubicelia Vargas, William Tiznado, and Jorge Garza. New Journal of Chemistry. 43, 4309-4650 (2019). DOI: 10.1039/C8NJ06315J

  132. CO2 capture enhancement for InOF-1: confinement of 2-propanol.
    Jonathan E. Sánchez-Bautista, Bruno Landeros-Rivera, Tamara Jurado-Vázquez, Ana Martínez, Eduardo González-Zamora, Jorge Balmaseda, Rubicelia Vargas, and Ilich A. Ibarra. Dalton Transactions. 48, 5176-5182 (2019). DOI: 10.1039/C9DT00384C

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

  134. Relevance of hydrogen bonding in CO2 capture enhancement within InOF-1: an energy and vibrational analysis.
    Hugo A. Lara-García, Bruno Landeros-Rivera, Eduardo González-Zamora, Julia Aguilar-Pliego, Antonio Gómez-Cortés, Ana Martínez,bd Rubicelia Vargas, Gabriela Díaz and Ilich A. Ibarra Dalton Transactions 48, 8611-8616 (2019). DOI: 10.1039/C9DT01266D

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

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

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

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

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

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

  141. A quantum chemical approach representing a new perspective concerning agonist and antagonist drugs in the context of schizophrenia and Parkinson's disease.
    Ana Martínez, Ilich A. Ibarra and Rubicelia Vargas. Plos ONE. 14, e0224691 (2019). DOI: 10.1371/journal.pone.0224691

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

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

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

  145. (Li6Si5)2-5: The Smallest Cluster-Assembled Materials Based on Aromatic Si56- Rings.
    Osvaldo Yañez, Víctor García, Jorge Garza, Walter Orellana, Alejandro Vásquez-Espinal, William Tiznado. Chemistry: A European Journal. 25, 2467-2471 (2019). DOI: 10.1002/chem.201805677

  146. Synthesis of carbon spheres by atmospheric pressure chemical vapor deposition from a serial of aromatic hydrocarbon precursors.

    Carmen Judith Gutierrez-Garcia, Jael Madai Ambriz-Torres, Jose de Jesus Contreras-Navarrete, Francisco Gabriel Granados-Martinez, Diana Litzajaya Garcia-Ruiz, Leandro Garcia-Gonzalez, Luis Zamora-Peredo, Luis Fernando Ortega-Varela, Arlette Richaud, Francisco Mendez, Lada Domratcheva-Lvova. Physica E: Low-dimensional Systems & Nanostructures, 112 (2019), 78-85. https://doi.org/10.1016/j.physe.2019.04.007.
  147. Synthesis and Characterization of Carbon Spheres/Poly (Methyl Methacrylate) Composites with Enhanced Electrical Conductivity and Vickers Microhardness.

    J. M. Ambriz-Torres, C. J. Gutiérrez-García, J. J. Contreras-Navarrete, F. G. Granados-Martínez, D. L. García-Ruiz, N. Flores-Ramírez, M. L. Mondragón-Sánchez, P. Garnica-González, L. García-González, L. Zamora-Peredo, O. Hernández-Cristóbal, F. Méndez, L. Domratcheva-Lvova. Journal of Electronic Materials, 48 (2019), 5161-5168. https://doi.org/10.1007/s11664-019-07326-z.
  148. Reactivity of Carbon Molecular Clusters from a Huckel-Type Model, Cedillo, Andres; Cardenas, Carlos, J. Phys. Chem. A, 123, 8696-8701 (2019)
  149. The density response kernel, the Fukui function, and other response functions from the Kohn-Sham orbitals, Cedillo, Andres, Theor. Chem. Acc., 138, 79 (2019)
  150. Interlaminar anionic transport in layered double hydroxides: estimation of diffusion coefficients.
    G. Nieto-Malagón, C. Cuautli and J. Ireta.
    J. Phys. Chem. C 122, 171-176 (2018).

  151. Using local softness to reveal oxygen participation in redox processes in cathode materials
    , Luis Ignacio Perea-Ramírez Alfredo Guevara-García Marcelo Galván, J. Mol. Model. 24, 227 (2018).
  152. Chemical hardness: Temperature dependent definitions and reactivity principles
    Ramón Alain Miranda-Quintana, Marco Franco-Pérez, José L. Gázquez, Paul W. Ayers, and Alberto Vela
    Journal of Chemical Physics 149, 124110 (2018)
  153. Local and nonlocal counterparts of global descriptors: the cases of chemical softness and hardness
    Marco Franco-Pérez, Carlos A. Polanco-Ramírez, José L. Gázquez and Paul W. Ayers
    Journal of Molecular Modeling 24, 285 (2018)
  154. Global and local charge transfer in electron donor-acceptor complexes
    Ulises Orozco-Valencia, José L. Gázquez and Alberto Vela
    Journal of Molecular Modeling 24, 250 (2018)
  155. Local electrophilicity
    Andrés Robles, Marco Franco-Pérez, José L. Gázquez, Carlos Cárdenas, Patricio Fuentealba
    Journal of Molecular Modeling 24, 245 (2018)
  156. A Synergetic Experimental and Computational Approach Towards a Better Comprehension of Redox Reactions of N3 Dye [cis-bis(Isothiocyanato)-Ruthenium(II)-bis (2, 2’-Bipyridine- 4,4’-Dicarboxylic Acid] in Solution
    .
    Paulino Zerón, Javier Carmona-Espíndola, Martha M. Flores-Leonar, José L. Gázquez, Ignacio González, Carlos Amador-Bedolla, and Víctor M. Ugalde-Saldívar
    Chemistry Select 3, 7541-7547 (2018)
  157. Reply to the ‘Comment on Revisiting the definition of local hardness and hardness kernel’ by C. Morell, F. Guegan, W. Lamine, and H. Chermette
    . Phys. Chem. Chem. Phys., 2018, 20, DOI: 10.1039/C7CP04100D Marco Franco-Pérez, Carlos A. Polanco-Ramírez, José L. Gázquez, and Paul W. Ayers
    Physical Chemistry Chemical Physics 20, 9011-9014 (2018)
  158. Role of Reaction Conditions in the Global and Local Two Parabolas Charge Transfer Model
    .
    Angel U. Orozco-Valencia, José L. Gázquez, and Alberto Vela
    Journal of Physical Chemistry A 122, 1796-1806 (2018)
  159. Thermodynamic Justification for the Parabolic Model for Reactivity Indicators with Respect
    to Electron Number and a Rigorous Definition for the Electrophilicity: The Essential Role Played by the Electronic Entropy Marco Franco-Pérez, José L. Gázquez, Paul W. Ayers and Alberto Vela
    Journal of Chemical Theory and Computation 14, 597-606 (2018)
  160. Long-range exchange limit and dispersion in pure silica zeolites
    Angel Albavera-Mata, Claudio M. Zicovich-Wilson, José L. Gázquez, S. B. Trickey and Alberto Vela
    Theoretical Chemistry Accounts 137, 26 (2018)
  161. Reactivity of Indoles through the Eyes of a Charge-Transfer Partitioning Analysis
    Angel U. Orozco-Valencia, José L. Gázquez, and Alberto Vela
    Acta Physico-Chimica Sinica 34, 692-698 (2018)
  162. Thermodynamic dual descriptor
    Marco Franco-Pérez, José L. Gázquez, Paul W. Ayers and Alberto Vela
    Acta Physico-Chimica Sinica 34, 683-691 (2018)
  163. Electron-density delocalization in many-electron atoms confined by penetrable walls: A Hartree-Fock study.
    Mariano Rodriguez-Bautista, Rubicelia Vargas, Norberto Aquino, Jorge Garza. Int. J. Quantum Chem. 118, e25571 (2018). DOI: 10.1002/qua.25571

  164. Importance of one-parameter hybrid exchange- correlation functionals in band gaps of transition metal and metalloid oxides.
    Alejandra M. Navarrete-López, Marcos Rivera-Almazo, Jorge Garza, Rubicelia Vargas. Theor. Chem. Acc. 2017. 137, 36 (2018). DOI: doi.org/10.1007/s00214-018-2222-3

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

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

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

  168. Confinement of H2O and EtOH to enhance CO2 capture in MIL-53(Al)-TDC
    Gerardo A. González-Martínez, Tamara Jurado-Vázquez, Diego Solís-Ibarra, Brenda Vargas, Elí Sánchez-González, Ana Martínez, Rubicelia Vargas, Eduardo González-Zamora and Ilich A. Ibarra. Dalton Transactions 47, 9459-9465 (2018). DOI: 10.1039/C8DT01369A

  169. SBA15-Fluconazole as a Protective Approach Against Mild Steel Corrosion: Synthesis, Characterization, and Computational Studies.
    Victoria Bustos-Terrones, Iris N. Serratos, Rubicelia Vargas, Bruno C. Landeros-Rivera, Yaneth A. Bustos-Terrones, Ana M. Soto Estrada, Jonathan O. Vicente Escobar, Mario A. Romero Romo, Jorge Uruchurtu, Carmina Menchaca, Juan M. Esparza Schulz, and Armando Domínguez. ChemistryOpen 7, 984-994 (2018). DOI: 10.1002/open.201800201

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

  171. Theoretical rate constant of methane oxidation from the conventional transition state theory.

    Claudia Aranda, Arlette Richaud, Francisco Méndez, Armando Domínguez. J. Mol. Model. 24 (2018), 294. https://doi.org/10.1007/s00894-018-3829-y.
  172. Hyperconjugation enhances electrophilic addition to monocyclic monoterpenes: a Fukui function perspective.

    Jorge A. Amador-Balderas, Ramsés E. Ramírez, Francisco Méndez, Francisco J. Meléndez, Arlette Richaud. J. Mol. Model. 24 (2018), 300. https://doi.org/10.1007/s00894-018-3825-2.
  173. Effect of methyl substituents in the reactivity of methylxanthines.

    Cristina Coquis, Arlette Richaud, Francisco Méndez. J. Mol. Model. 24 (2018), 331. https://doi.org/10.1007/s00894-018-3857-7.
  174. Chemical reactivity of the frustrated Lewis pairs in borophosphines: a theoretical analysis of their Lewis acidity, Lewis basicity and Fukui function, Mendez, Mariano; Cedillo, Andres, J. Mol. Model., 24, 238 (2018)
  175. Effect of Pressure on Cesium Iodide Band Gap, Cedillo, Andres; Cortona, Pietro, Acta Phys. Chim. Sin., 34, 208-212 (2018)
  176. The CsI band gap under strong compression, Cedillo, Andres, Abstr. Pap. Am. Chem. Soc., 255 (2018)
  177. Modeling cooperative effects in halogen-bonded infinite linear chains.
    F. Adasme-Carreño, J. Alzate-Morales and J. Ireta.
    Phys. Chem. Chem. Phys. 19, 18539-18538 (2017).

  178. Origin of cooperativity in hydrogen bonding.
    J. Nochebuena, C. Cuautli and J. Ireta.
    Phys. Chem. Chem. Phys. 19, 15256-15263 (2017).

  179. Theoretical study of the adsorption of substituted guaiacol and catechol radicals on a graphite surface
    , Luis Ignacio Perea-Ramírez, Rubicelia Vargas, Zaira Domínguez, Magali Salas-Reyes, Myrna H. Matus y Marcelo Galván, Electrochimica Acta, 242, 66-72, (2017).
  180. Theoretical evidence of the relationship established between the HO radicals and H2O adsorptions and the electroactivity of typical catalysts used to oxidize organic compounds
    , Raciel Jaimes, Jorge Vazquez-Arenas, Ignacio González y Marcelo Galván, Electrochimica Acta, 229, 345-351, 2017.
  181. Thermodynamic responses of electronic systems
    Marco Franco-Pérez, Paul W. Ayers, José L. Gázquez and Alberto Vela
    Journal of Chemical Physics 147, 044105 (2017)
  182. Thermodynamic hardness and the maximum hardness principle
    Marco Franco-Pérez, José L. Gázquez, Paul W. Ayers and Alberto Vela
    Journal of Chemical Physics 147, 074113 (2017)
  183. Donation and back-donation analyzed through a charge transfer model based on density functional theory
    Angel Ulises Orozco-Valencia, José L. Gázquez and Alberto Vela
    Journal of Molecular Modeling 23, 207 (2017)
  184. Global and Local Partitioning of the Charge Transferred in the Parr−Pearson Model
    .
    Angel U. Orozco-Valencia, José L. Gázquez and Alberto Vela
    Journal of Physical Chemistry A 121, 4019-4029 (2017)
  185. New Fukui, dual and hyper-dual kernels as bond reactivity descriptors
    .
    Marco Franco-Pérez, Carlos-A Polanco-Ramírez, Paul W. Ayers, José L. Gázquez and Alberto Vela
    Physical Chemistry Chemical Physics 19, 16095-16104 (2017)
  186. Local chemical potential, local hardness, and dual descriptors in temperature dependent chemical reactivity theory
    Marco Franco-Pérez, Paul W. Ayers, José L. Gázquez and Alberto Vela
    Physical Chemistry Chemical Physics 19, 13687-13695 (2017)
  187. Revisiting the definition of local hardness and hardness kernel
    Carlos A. Polanco-Ramírez, Marco Franco-Pérez, Javier Carmona-Espíndola, José L. Gázquez and Paul W. Ayers
    Physical Chemistry Chemical Physics 19, 12355-12364 (2017)
  188. Going beyond the three-state ensemble model: the electronic chemical potential and Fukui function for the general case
    .
    Marco Franco-Pérez, Farnaz Heidar-Zadeh, Paul W. Ayers, José L. Gázquez and Alberto Vela
    Physical Chemistry Chemical Physics 19, 11588-11602 (2017)
  189. 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.
    Avelino Cortés-Santiago, Alejandra M. Navarrete-López, Rubicelia Vargas and Jorge Garza. Journal of Physical Organic Chemistry. 30, e3624 (2017). DOI: 10.1002/poc.3624

  190. Theoretical study of the adsorption of substituted guaiacol and catechol radicals on a graphite surface.
    Luis Ignacio Perea-Ramírez, Rubicelia Vargas, Zaira Domínguez, Magali Salas-Reyes, Myrna H. Matus and Marcelo Galván. Electrochimica Acta. 242, 66-72 (2017). DOI: 10.1016/j.electacta.2017.04.146

  191. Study of antiradical mechanisms with dihydroxybenzenes using reaction force and reaction electronic flux.
    Cristina Ortega-Moo, Rocio Durán, Bárbara Herrera, Soledad Gutiérrez-Oliva, Alejandro Toro-Labbé and Rubicelia Vargas. Phys. Chem. Chem. Phys. 19, 14512-14519 (2017) DOI: 10.1039/c7cp01304c

  192. How to identify promising metal scavengers? D-penicillamine with copper as a study case
    Ana Martínez, Rubicelia Vargas and Annia Galano. .
    Int. J. Quantum Chem. e25457 (2017) DOI: 10.1002/qua.25457

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

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

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

  196. Theoretical Reactivity Study of Indol-4-Ones and Their Correlation with Antifungal Activity.

    María de los Ángeles Zermeño-Macías, Marco Martín González-Chávez, Francisco Méndez, Rodolfo González-Chávez and Arlette Richaud. Molecules, 22 (2017), 427.
  197. Polyalanine alpha-helix microsolvation: assessing the energy of the peptide desolvation penalty with density functional theory.
    J. Ireta.
    Theor. Chem. Acc. 135, 220 (2016).

  198. Sensing the active site properties of enzymes as a function of the size of an effective peptidic environment using DFT reactivity parameters
    , Mayra Lozano-Espinosa, Alfredo Guevara-García y Marcelo Galván, Theoretical Chemistry Accounts, 135, 225-238, (2016).
  199. Nature of Hydrogen Bonds and S···S Interactions in the L-Cystine Crystal
    , Anaid G. Flores-Huerta, Alexandre Tkatchenko, Journal of Physical Chemistry A, 120, 4223-4230 (2016).
  200. Delimiting the boron influence on the adsorptive properties of water and .OH radicals on H-terminated Boron Doped Diamond catalysts: A Density Functional Theory Analysis
    , Raciel Jaimes, Jorge Vazquez-Arenas , Ignacio González y Marcelo Galván, Surf. Sci., 663, 27 (2016).
  201. Confinement effects on the spin potential of first row transition metal cations
    , Mayra Lozano-Espinosa, Jorge Garza y Marcelo Galván, Philosophical Magazine, DOI:10.1080/14786435.2016.1258498,(2016).
  202. Temperature effect in static and dynamic polarizabilities from distinct generalized gradient approximation exchange-correlation energy functionals
    Javier Carmona-Espíndola, José L. Gázquez, Alberto Vela and S. B. Trickey
    Chemical Physics Letters 664, 77-82 (2016)
  203. Intramolecular charge transfer model in fluorescence processes
    Alejandro Piedras, Badhin Gómez, Javier Carmona-Espíndola, Rubén Arroyo and José L. Gázquez
    Theoretical Chemistry Accounts 135, 243 (2016)
  204. Average electronic energy is the central quantity in conceptual chemical reactivity theory
    Marco Franco Pérez, Paul W. Ayers and José L. Gázquez
    Theoretical Chemistry Accounts 135, 199 (2016)
  205. A PW91-like exchange with a simple analytical form
    Juan C. Pacheco-Kato, Jorge M. del Campo, José L. Gázquez, S. B. Trickey and Alberto Vela
    Chemical Physics Letters 651, 268-273 (2016)
  206. Global hybrid exchange energy functional with correct asymptotic behavior of the corresponding potential
    Javier Carmona-Espíndola, José L. Gázquez, Alberto Vela and S. B. Trickey
    Theoretical Chemistry Accounts 135, 120 (2016)
  207. Initial stage of the degradation of three common neonicotinoids: Theoretical prediction of charge transfer sites.
    Erwin García-Hernández, Roberto Flores-Moreno, Álvaro Vázquez-Mayagoitia, Rubicelia Vargas, and Jorge Garza. New Journal of Chemistry. 41, 965-974 (2017). DOI: 10.1039/C6NJ02655A

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

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

  210. The Diels-Alder Cycloaddition Reaction of Substituted Hemifullerenes with 1,3-Butadiene: Effect of Electron-Donating and Electron-Withdrawing Substituents.

    Martha Mojica, Francisco Méndez and Julio A. Alonso. Molecules, 21 (2016), 200, 1-12.
  211. Theoretical Study of the Regioselective Cyclization of Enaminones in the Construction of Benzofurans and Indoles.

    Rafael Herrera, Francisco Méndez, Fabiola Jiménez, M. Carmen Cruz, Joaquín Tamariz. J. Mol. Model. (2016), 22: 116.
  212. A Hartree-Fock study of the confined helium atom: Local and global basis set approaches.
    Toby D. Young, Rubicelia Vargas and Jorge Garza. Physics Letters A. 380 712-717 (2016) http://dx.doi.org/10.1016/j.physleta.2015.11.021

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

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

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

  216. Prediction of the solid-solid pressure-induced phase transition in cubic ionic crystals with empirical potentials, Cedillo, Andres, Theor. Chem. Acc., 135, 194 (2016)
  217. Stability of the different AlOOH phases under pressure, Cedillo, Andres; Torrent, Marc; Cortona, Pietro, J. Phys. Condens. Matter, 28, 185401 (2016)
  218. On the van der Waals interactions and stability of polypeptide chains in helical conformations.
    J. Nochebuena, A. Ramírez and J. Ireta.
    Int. J. Quantum Chem. 115, 1613 (2015).

  219. On cooperative effects and aggregation of GNNQQNY and NNQQNY peptides.
    J. Nochebuena and J. Ireta.
    J. Chem. Phys. 143, 135103 (2015).

  220. Theoretical investigations on the layer-anion interaction in Mg-Al layered double hydroxides: Influence of the anion nature and layer composition.
    C. Cuautli and J. Ireta.
    J. Phys. Chem. 142, 094704 (2015).

  221. Sensing polarization effects through the analysis of the effective C6 dispersion coefficients in NaCl solutions.
    A. Guevara-García, J. Ireta and M. Galván.
    J. Phys. Chem. 142, 014504 (2015).

  222. Experimental and Theoretical Analysis Accounting for Differences of Pyrite and Chalcopyrite Oxidative Behaviors for Prospective Environmental and Bioleaching Applications
    , René H. Lara, Jorge Vázquez-Arenas, Guadalupe Ramos-Sanchez, Marcelo Galvan, y Luis Lartundo-Rojas, J. Phys. Chem. C, 119, 18364-18379 (2015).
  223. Local and linear chemical reactivity response functions at finite temperature in density functional theory
    Marco Franco-Pérez, Paul W. Ayers, José L. Gázquez and Alberto Vela
    Journal of Chemical Physics 143, 244117 (2015)
  224. Revisiting the definition of the electronic chemical potential, chemical hardness and softness at finite temperatures
    Marco Franco-Pérez, José L. Gázquez, Paul W. Ayers and Alberto Vela
    Journal of Chemical Physics 143, 154103 (2015)
  225. Electronic chemical response indexes at finite temperature in the canonical ensemble
    Marco Franco-Pérez, José L. Gázquez and Alberto Vela
    Journal of Chemical Physics 143, 024112 (2015)
  226. Generalized gradient approximation exchange energy functional with correct asymptotic behavior of the corresponding potential
    Javier Carmona-Espíndola, José L. Gázquez, Alberto Vela and S. B. Trickey
    Journal of Chemical Physics 142, 054105 (2015)
  227. Study of the oxidation mechanisms associated to new dimeric and trimeric esters of ferulic acid
    Roberto C. Guillén-Villara, Yamileth Vargas-Álvarez, Rubicelia Vargas, Jorge Garza, Myrna H. Matus, Magali Salas-Reyes, Zaira Domínguez. Journal of Electroanalytical Chemistry. 740 95-104 (2015).DOI:10.1016/j.jelechem.2015.01.003

  228. 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
    Avelino Cortés-Santiago, Álvaro Vázquez-Mayagoitia, Jorge M.-del Campo, Luis A. Soriano-Agueda, Rubicelia Vargas, Jorge Garza. Computational and Theoretical Chemistry. 1062 36-43 (2015). http://dx.doi.org/10.1016/j.comptc.2015.03.014

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

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

  231. 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.
    Avelino Cortés-Santiago, Álvaro Vázquez-Mayagoitia, Jorge M.-del Campo, Luis A. Soriano-Agueda, Rubicelia Vargas, Jorge Garza. Computational and Theoretical Chemistry. 1062 36-43 (2015). http://dx.doi.org/10.1016/j.comptc.2015.03.014

  232. Elimination vs substitution reaction.

    A dichotomy between Brønsted-Lowry and Lewis basicity. Francisco Méndez, Arlette Richaud, Julio A. Alonso. Organic Letters, 17 (2015), 767-769.
  233. Sensing polarization effects through the analysis of the effective C6 dispersion coefficients in NaCl solutions
    , Alfredo Guevara-García, Joel Ireta y Marcelo Galván, J. Chem. Phys. 142, 014504 (2014).
  234. Revisiting Electroaccepting and Electrodonating Powers: proposals for Local electrophilicity and Local nucleophilicity descriptors
    .
    Christophe Morell, José L. Gázquez, Alberto Vela, Frédéric Guégan and Henry Chermette
    Physical Chemistry Chemical Physics 16, 26832-26842 (2014)
  235. Evaluation of hardness in Kohn-Sham theory with local density and generalized gradient approximations
    José L. Gázquez, Badhin Gómez, Fernando D. Hinojosa and Alberto Vela
    Indian Journal of Chemistry, 53A, 949-957 (2014) (2014)
  236. Electrochemical Oxidation of Symmetrical Amides of Ferulic Acid in Aprotic Medium
    Analilia Sánchez, Roberto C. Guillén-Villara, Rodrigo Sánchez, Rubicelia Vargas, Jorge Garza, Myrna H. Matus, Magali Salas-Reyes, Zaira Domínguez. Electrochimica Acta 133 546-554 (2014). DOI:10.1016/j.electacta.2014.04.082

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

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

  239. Grid-Based Algorithm to Search Critical Points, in the Electron Density, Accelerated by Graphics Processing Units
    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. J. Comput. Chem. 35 2272-2278 (2014). DOI: 10.1002/jcc.23752

  240. DFT study of adsorption of the corrosion inhibitor 2-mercaptoiidazole on to Fe(100) surface. Juan Radilla
    , Guillermo E. Negrón-Silva, Manuel Palomar-Pardavé, Mario Romero-Romo y Marcelo Galván, Electrochimica Acta, 112, 577-586 (2013).
  241. Local hardness equalization and the principle of maximum hardness
    José L. Gázquez, Alberto Vela and Pratim K. Chattaraj
    Journal of Chemical Physics 138, 214103 (2013)
  242. Analysis of the generalized gradient approximation for the exchange energy
    José L. Gázquez, Jorge M. del Campo, S. B. Trickey, Rodrigo J. Alvarez-Mendez, and Alberto Vela
    En Concepts and Methods in Modern Theoretical Chemistry: Electronic Structure and Reactivity, Editado por S.K. Ghosh and P.K. Chattaraj, 295-311 (CRC Press, Boca Ratón, 2013) (2013)
  243. Many-Body Perturbation Theory to Second Order Applied on Confined Helium Like Atoms.
    Javier Carmona-Espíndola, Isaís Alcalde-Segundo, Rubicelia Vargas and Jorge Garza. In COMPUTATIONAL AND EXPERIMENTAL CHEMISTRY: Developments and applications. CRC Press, New Jersey, 2013.

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

  245. Synthesis of fullerenes.

    Martha Mojica, Julio A. Alonso and Francisco Méndez. J. Phys. Org. Chem. 26 (2013), 526-539. DOI: 10.1002/poc.3121.
  246. Growth of Fullerene Fragments Using the Diels-Alder Cycloaddition Reaction: First Step towards a C-60 Synthesis by Dimerization.

    Martha Mojica, Francisco Méndez and Julio A. Alonso. Molecules, 18 (2013), 2243-2254.
  247. Protophilicity index and protofelicity equalization principle: new measures of Brønsted-Lowry-Lewis acid–base interactions.

    Francisco Méndez, Julio A. Alonso and Arlette Richaud. Journal of Molecular Modeling, 19 (2013), 3961-3967.
  248. Understanding the Nucleophilic Character and Stability of the Carbanions and Alkoxides of 1-(9-anthryl)ethanol and Derivatives.

    Ramsés E. Ramírez, Cirilo García Martínez, Francisco Méndez. Molecules, 18 (2013), 10254-10265.
  249. Bond Fukui Indices: Comparison of Frozen Molecular Orbital and Finite Differences through Mulliken Populations, Bultinck, Patrick; Van Damme, Sofie; Cedillo, Andres, J. Comput. Chem., 34, 2421-2429 (2013)
  250. Br2 dissociation in water clusters: the catalytic role of water, Santoyo-Flores, J. J.; Cedillo, A.; Bernal-Uruchurtu, M. I., Theor. Chem. Acc., 132, 1313 (2013)
  251. Gas phase Lewis acidity and basicity scales for boranes, phosphines and amines based on the formation of donor-acceptor complexes, Mendez, Mariano; Cedillo, Andres, Comput. Theor. Chem., 1011, 44-56 (2013)
  252. Microsolvation effects on the stability of polyalanine in extended and polyproline II conformation.
    J. Ireta.
    Int. J. Quantum Chem. 112, 3612 (2012).

  253. Soft-soft interactions in the protein-protein recognition process: the K+ channel–charybdotoxin case.
    F. Aparicio, N. González-Rivas, J. Ireta, A. Rojo, L. I. Escobar, A. Cedillo and M. Galván.
    Int. J. Quantum Chem. 112, 3618 (2012).

  254. Soft-Soft Interactions in the Protein-Protein Recognition Process: The K1 Channel-Charybdotoxin. Felipe Aparicio
    , Nelly González-Rivas, Joel Ireta, Arturo Rojo, Laura I. Escobar, Andrés Cedillo y Marcelo Galván, International Journal of Quantum Chemistry, 112(22), 3618-3623 (2012).
  255. Application of the Active Space Self-Interaction Correction Method to Molecular Systems. Felipe Aparicio
    , Jorge Garza y Marcelo Galván, Journal of the Mexican Chemical Society, 56(3), 338-345 (2012).
  256. The Reduced Density Gradient in Atoms
    Jorge M. del Campo, José L. Gázquez, Rodrigo J. Alvarez-Mendez and Alberto Vela
    International Journal of Quantum Chemistry 112, 3594-3598 (2012)
  257. A new meta-GGA exchange functional based on an improved constraint-based GGA
    Jorge M. del Campo, José L. Gázquez, S. B. Trickey and Alberto Vela
    Chemical Physics Letters 543, 179-183 (2012)
  258. Improved constraint satisfaction in a simple generalized gradient approximation exchange functional
    Alberto Vela, Juan C. Pacheco-Kato, José L. Gázquez, Jorge M. del Campo and S. B. Trickey
    Journal of Chemical Physics 136, 144115 (2012)
  259. Non-empirical improvement of PBE and its hybrid PBE0 for general description of molecular properties
    Jorge M. del Campo, José L. Gázquez, S. B. Trickey and Alberto Vela
    Journal of Chemical Physics 136, 104108 (2012)
  260. Effect of a uniform electric field on atomic and molecular systems.
    Guillermo Nieto-Malagón, Julio M. Hernández-Pérez, Rubicelia Vargas and Jorge Garza. In Theoretical and Computational Developments in Modern Density Functional Theory. Edited by A. K. Roy. Nova Science Publisers, 2012.

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

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

  263. Basis set effects on the Hartree-Fock description of confined many-electron a toms.
    Jorge Garza, Julio M. Hernández Pérez, José-Zeferino Ramírez and Rubicelia Vargas. Journal of Physics B: Atomic, Molecular & Optical Physics. 45, 015002-6 p ages (2012).

  264. The role of conformational changes in the signal enhancement of a selective c hemosensor of Pb2+.
    José-Zeferino Ramírez, Rubicelia Vargas and Jorge Garza. Physical Chemistry Chemical Physics. 14, 495-501 (2012).

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

  266. Electrostatic potential effects of beta-cyclodextrin on optical properties of the 4-dimethyl-aminobenzonitrile.
    Guillermo Nieto-Malagón, Julio M. Hernández-Pérez, Rubiceli a Vargas and Jorge Garza. Int. J. Quantum Chem. 112 3552-3557 (2012).

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

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

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

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

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

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

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

  274. Nucleophilic Attack at the Pyridine Nitrogen Atom in a Bis(Imino)pyridine System: The Local Hard and Soft Acids and Bases Principle Perspective.

    Arlette Richaud and Francisco Méndez. Journal of the Mexican Chemical Society, 56 (2012), 3, 227-354.
  275. Microsolvation effect on the twist of β-sheets.
    J. Ireta.
    J. Chem. Theory Comput. 7, 2630 (2011).

  276. A density functional theory based estimation of the anharmonic contributions to the free energy of a polypeptide helix.
    L. Ismer, J. Ireta and J. Neugebauer.
    J. Chem. Phys. 135, 084122 (2011).

  277. Unraveling the Stability of Polypeptide Helices: Critical Role of van der Waals Interactions.
    A. Tkatchenko, M. Rossi, V. Blum, J. Ireta and M. Scheffler.
    Phys. Rev. Lett. 106, 118102 (2011).

  278. Non-conventional hydrogen bonds: pterins-metal anions.
    Rubicelia Vargas, Ana Martínez. Phys. Chem. Chem. Phys. 13, 12775–12784 (2011).

  279. Free Radical Scavenger Properties of Mangostin: Thermodynamics and Kinetics of HAT and RAF Mechanisms.
    Ana Martínez, Annia Galano, Rubicelia Vargas. J. Phys. Chem. B . 115 12591–12598 (2011).

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

  281. A Local Extension of the Electrophilicity Index Concept, Cedillo, Andres; Contreras, Renato, J. Mex. Chem. Soc., 56, 257-260 (2012)
  282. Self-consistent methods constrained to a fixed number of particles in a given fragment and its relation to the electronegativity equalization method, Cedillo, Andres; Van Neck, Dimitri; Bultinck, Patrick, Theor. Chem. Acc., 131, 1227 (2012)
  283. Solvent effects on the energetic parameters and chemical reactivity in the keto-enol tautomeric equilibrium of substituted carbonyl compounds, Gonzalez-Rivas, Nelly; Cedillo, Andres, Comput. Theor. Chem., 994, 47-53 (2012)
  284. Stability and Bonding in the Borane-H2 Complexes, Mendez, Mariano; Cedillo, Andres, Int. J. Quantum Chem., 112, 3564-3569 (2012)
  285. Energy eigenvalues for free and confined triple-well potentials.
    Norberto Aquino, Jorge Garza, Germán Campoy and Alberto Vela. Rev. Mex. Fis. 57, 46-52 (2011).

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

  287. Stoichemistry, association constants and solvatation model of chiral hydroxyfurarnones in the presence of Pirkle’s alcohol.

    Cirilo García-Martínez, Humberto Cervantes, Francisco Méndez and Jaime Escalante. Espectroscopy Letters, 44 (2011), 168.
  288. Design and synthesis of benzimidazolylbenzenesulfonamides anti-MRSA.

    QSAR Studies for prediction of antibacterial acitivity stoichiometry. Marco Martín González-Chávez, Francisco Méndez, Roberto Martínez, Cuauhtémoc Pérez and Fidel Martínez-Gutiérrez. Molecules, 16 (2011), 175.
  289. Chemical Reactivity of the Imidazole: A Semblance of Pyridine and Pyrrole?.

    Arlette Richaud, Noráh Barba-Behrens, and Francisco Méndez. Organic Letters, 13 (2011), 972. DOI: 10.1021/ol103011h.
  290. Oxazole as an Electron-Deficient Diene in the Diels-Alder Reaction.

    Galdina Vanessa Suárez-Moreno, Eduardo González and Francisco Méndez. Organic Letters, 13 (2011), 6538.
  291. Reactivity indicators for degenerate states in the density-functional theoretic chemical reactivity theory, Cardenas, Carlos; Ayers, Paul W.; Cedillo, Andres, J. Chem. Phys., 134, 174103 (2011)
  292. Peptide sr11a from Conus spurius is a novel peptide blocker for Kv1 potassium channels
    , Aguilar Manuel B., Perez-Reyes Liliana I., Lopez Zinaeli, Heimer de la Cotera Edgar P., Falcon Andres, Ayala Ciceron, Galvan Marcelo, Salvador Carolina, Escobar Laura I., Peptides, 31(7), 1287-1291 (2010).
  293. Conformational analysis of p-X-anilino dioxaphosphinanes. Substituent effects on 31P and 15N NMR signals and on negative hyperconjugation (n–σ*)
    , Zaira Domínguez, Marcelo Galván, Ma. Teresa Cortez, Magali Salas, Rocío Meza, Marco A. Leyva-Ramírez y Bárbara Gordillo, Tetrahedron, 66 (11), 2066-2076 (2010).
  294. Simple Charge Transfer Model for Metallic Complexes
    José Z. Ramírez-Ramírez, Rubicelia Vargas, Jorge Garza and José L. Gázquez
    Journal of Physical Chemistry A 114, 7945-7951 (2010)
  295. Simple charge transfer model for one electron oxidation and reduction processes: Describing reactive sites in benzocarbazolediones and gallates
    Alvaro Vázquez-Mayagoitia, Jorge Garza, Rubicelia Vargas, Carlos Frontana, Martín Gómez, Ignacio González and José L. Gázquez
    Journal of Molecular Structure-Theochem 943, 59-64 (2010)
  296. Simple charge transfer model for one electron oxidation and reduction process es: Describing reactive sites in benzocarbazolediones and gallates.
    Álvaro Vázquez-Mayagoitia, Jorge Garza, Rubicelia Vargas, Carlos Frontana, Martín Gómez, Ignacio González and José Luis Gázquez. Journal of Molecular Structure (TEOCHEM). 943, 59-64 (2010).

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

  298. Electron donor–acceptor properties of metal atoms interacting with pterins.
    Ana Martínez, Rubicelia Vargas. New J. Chem. 34, 2988–2995 (2010).

  299. Theoretical study on the chemical fate of adducts formed through free radical addition reactions to carotenoids.
    Ana Martínez, Rubicelia Vargas y Annia Galano.
    Theoretical Chemistry Accounts, 127, 595-603 (2010).

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

  301. Density functional theory study of the conformational space of an infinitely long polypeptide chain.
    J. Ireta and M. Scheffler.
    J. Chem. Phys. 131, 085104 (2009).

  302. Chemical reactivity concepts in density functional theory
    José L. Gázquez
    En Chemical Reactivity Theory: A Density Functional View, Editado por P. K. Chattaraj, p. 7-22 (CRC Press, Boca Ratón, 2009) (2009)
  303. Electronic Structure in Confined Atoms.
    Jorge Garza, Rubicelia Vargas and K. D. Sen. In Chemical Reactivity Theory: A Density Functional View. Edited by Pratim K. Chattaraj. CRC Press. 521-537 (2009).

  304. Spin Polarized Density Functional Theory: Chemical Reactivity.
    Rubicelia Vargas and Marcelo Galván. In Chemical Reactivity Theory: A Density Functional View. Edited by Pratim K. Chattaraj. CRC Press. 137-154 (2009).

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

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

  307. Carotenoids can act as antioxidants by oxidizing the superoxide radical anion.
    Ana Martínez, Rubicelia Vargas and Annia Galano. Physical Chemistry Chemical Physics. 12, 193-200 (2009).

  308. What is Important to Prevent Oxidative Stress? A Theoretical Study on Electron-Transfer Reactions between Carotenoids and Free Radicals.
    Annia Galano, Rubicelia Vargas and Ana Martínez. Journal of Physical Chemistry B. 113, 12113-12120 (2009).

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

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

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

  312. Influence of fluorine atoms and aromatic rings on the acidity of ethanol.

    Ramsés E. Ramírez, Cirilo García Martínez, Francisco Méndez. J. Phys. Chem. A 113 (2009), 10753-10758.
  313. On the Principle of Spin Potential Equalization, Guerra, D.; Contreras, R.; Cedillo, A.; Aizman, A.; Fuentealba, P., J. Phys. Chem. A, 113, 1390-1396 (2009)
  314. Theoretical Estimation of the Electron Affinity of Enolate Radicals, Gonzalez-Rivas, Nelly; Cedillo, Andres, Int. J. Quantum Chem., 109, 1031-1035 (2009)
  315. Energetics of infinite homopolypeptide chains: a new look at commonly used force fields.
    E. Penev, J. Ireta and J.-E. Shea.
    J. Phys. Chem. B 112, 6872-6877 (2008).

  316. First principles free energy analysis of helix stability: The origin of the low entropy in π-helices.
    L. Ismer, J. Ireta and J. Neugebauer.
    J. Phys. Chem. B 112, 4109-4112 (2008).

  317. Two state reactivity mechanism for the rearrangement of hydrogen peroxynitrite to nitric acid. Renato Contreras
    , Marcelo Galván, Mónica Oliva, Vincent S. Safont, Juan Andrés, Doris Guerra, Arie Aizman. Chem. Phys. Lett., 457, 216-221, 2008.
  318. Folded Conformations Of Maitotoxin
    , Myrna H. Matus, Laura Escobar y Marcelo Galván., J. Mex. Chem. Soc. 52, 73-76, 2008.
  319. Perspectives on the Density Functional Theory of Chemical Reactivity
    José L. Gázquez
    Journal of the Mexican Chemical Society 52, 3-10 (2008)
  320. The Kohn-Sham kinetic energy density as indicator of the electron localization: Atomic shell structure.
    Alejandra M. Navarrete-López, Jorge Garza and Rubicelia Vargas. J. Chem. Phys. 128, 104110-1-104110-8 (2008).

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

  322. An Exchange-Correlation Potential With Built in Discontinuity and Correct Long Range Behavior.
    José L. Gázquez, Jorge Garza, Rubicelia Vargas and Alberto Vela. 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).

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

  324. Redox Modulation of Oxidative Stress by Mn Porphyrin-based Therapeutics: The effect of Charge Distribution.

    Julio S. Reboucas, Daryono H. Tjahjono, Arlette Richaud, Francisco Méndez, Ludmil Benov, Ines Batinic-Haberle. Dalton Trans. (2008), 1233-1242.
  325. Theoretical investigations of oxygen-17 NMR chemical shifts to discriminate among helical forms.
    I. De Gortari, M. Galván, J. Ireta, M. Segall, C. J. Pickard and M. Payne.
    J. Phys. Chem. A 111, 13099-13105 (2007).

  326. Theoretical Investigations of Oxygen-17 NMR Chemical Shifts to Discriminate among Helical Forms
    , Itzam De Gortari, Marcelo Galvan, Joel Ireta, Matthew Segall, Chris J. Pickard, Mike Payne, J. Phys. Chem. A 111 13099-13105 (2007).
  327. Nucleophilicity index from perturbed electrostatic potentials
    , Cedillo A., Contreras R, Galvan, M., Aizman, A.Andres, J. Phys. Chem. A 111(12) 2442-2447 (2007).
  328. Nuclear Fukui functions from nonintegral electron number calculations
    , Carlos Cárdenas , Eduardo Chamorro , Marcelo Galván , Patricio Fuentealba, Int. J. Quant. Chem. 107 (4) 807-815 (2007).
  329. Dimerization of thymol blue in solution: theoretical evidence
    , Patricia Balderas-Hernández, Rubicelia Vargas, Alberto Rojas-Hernández, Ma. Teresa Ramírez-Silva and Marcelo Galván, Talanta, 71 (3) 1061-1067 (2007).
  330. Determination of the complexation constants of Pb(II) and Cd(II) with thymol blue using spectrophotometry
    , SQUAD and the HSAB principle. Balderas-Hernandez, P., Rojas-Hernandez, A., Galvan, M., Romo, M. R., Palomar-Pardave, M., Ramirez-Silva, M. T., Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 66 (1): 68-73 (2007).
  331. Chemical hardness and the discontinuity of the Kohn-Sham exchange-correlation potential
    José L. Gázquez, Jorge Garza, Fernando D. Hinojosa and Alberto Vela
    Journal of Chemical Physics 126, 214105 (2007)
  332. Electrodonating and electroaccepting powers
    José L. Gázquez, Andrés Cedillo and Alberto Vela
    Journal of Physical Chemistry A 111, 1966-1970 (2007)
  333. Dimerization of thymol blue in solution: Theoretical evidence.
    Patricia Balderas-Hernández, Rubicelia Vargas, Alberto Rojas-Hernández. Ma. Teresa Ramírez-Silva and Marcelo Galván. Talanta 71, 1061-1067 (2007).

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

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

  336. Selectivity in 1,3-Dipolar Cycloadditions of p-Substituted Captodative Olefins.

    An Experimental and DFT Transition State Study. Rafael Herrera, Jorge A. Mendoza, Miguel A. Morales, Francisco Méndez, Hugo A. Jiménez-Vázquez, Francisco Delgado, and Joaquín Tamariz. European Journal of Organic Chemistry (2007), 2352-2364.
  337. Higly Regioselectivity Radical Alkylation of 3-substituted Pyrroles.

    Oscar Guadarrama Morales, Francisco Méndez, and Luis D. Miranda. Tetrahedron Letters, 48 (2007), 4515-4518. ChemInform: Volume 38, Issue 41, October 9, 2007.
  338. Density functional theory models of reactivity based on an energetic criterion, Cedillo, Andres, Theor. Asp. Chem. React., 19, 19-30 (2007)
  339. The Effect of Double Bonds on the Conducting Properties of Ciguatoxin 3C and Tetrahydropyrane Based Polymers
    , Myrna H. Matus, Jorge Garza y Marcelo Galván, J. Phys. Chem. B, 110(3) 1172-1178 (2006).
  340. Potential energy landscape of monolayer surface system governed by repulsive lateral interactions: the case of (3x3)-I-Pt(111)
    , A. Tkatchenko, N. Batina, M. Galvan, Phys. Rev. Lett. 97(3) 036102 (2006).
  341. Comparison between the frozen core and finite differences approximations for the generalized spin-dependent global and local reactivity descriptors in small molecules
    , Garza, J, Vargas, R., Cedillo, A., Galvan, M., Chattaraj, P.K. Theor. Chim Acc. 115, 257-265 (2006).
  342. Adsorption site. Core level shifts and charge transfer on the Pd(111)-I(root3xroot3)surface
    , M. Gothelid, H. von Schenck, J. Weissendrieder, B. Akerman, A. Tkatchenko, M. Galvan Surf. Sci. 600(15) 3093-3098 (2006).
  343. A Quantum Chemical Study of the Inhibitive Properties of 2-Pyridyl-Azoles
    Badhin Gómez, N. V. Likhanova, M. A. Domínguez-Aguilar, R. Martínez-Palou, Alberto Vela and José L. Gázquez
    Journal of Physical Chemistry B 110, 8928-8934 (2006)
  344. Molecular fragments in density functional theory
    José L. Gázquez, Andrés Cedillo, Badhin Gómez and Alberto Vela
    Journal of Physical Chemistry A 110, 4535-4537 (2006)
  345. Comparison between the frozen core and finite differences approximations for the generalized spin-dependent global and local reactivity descriptors in small molecules.
    Jorge Garza, Rubicelia Vargas, Andrés Cedillo, Marcelo Galván and Pratim Kumar Chattaraj.
    Theo. Chem. Accounts. 115, 257-265 (2006).

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

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

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

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

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

  351. Role of the density response function in the interaction of a hard and a soft species, Cedillo, Andres, Abstr. Pap. Am. Chem. Soc., 231 (2006)
  352. Structural transitions in the polyalanine alpha-helix under uniaxial strain.
    J. Ireta, J. Neugebauer, M. Scheffler, A. Rojo and M. Galván.
    J. Am. Chem. Soc. 49, 17241-17244 (2005).

  353. Phonon spectra and thermodynamic properties of the infinite polyalanine α-helix: A density-functional-theory-based harmonic vibrational analysis.
    L. Ismer, J. Ireta, S. Boeck and J. Neugebauer.
    Phys. Rev. E 71, 031911 (2005).

  354. Substituent Effects
    , P.K. Chattaraj, N. Gonzalez-Rivas, M.H. Matus y M. Galvan, J. Phys. Chem. A 109, 5602-5607 (2005).
  355. Structural Transitions in the Polyalanine -Helix under Uniaxial Strain
    , Joel Ireta, Jorg Neugebauer, Matthias Scheffler, Arturo Rojo y Marcelo Galván, J. Am. Chem. Soc., 127, 17241-17244 (2005).
  356. STM Image Simulation: Effect of the number of Tunneling States and the Isosurface Value
    , Juan Radilla, Marcelo Galván, Yolanda Trinidad-Reyes y Nikola Batina, in Scanning-Probe and Other Novel Microscopies of Local Phenomena in Nanostructured Materials, edited by S.V. Kalinin, B. Goldberg, L.M. Eng, and .D. Huey (Mater. Res. Soc. Symp. Proc. 838E, Warrendale, PA , 2005), 010.1
  357. Local HSAB principle in the conjugate addition of p-substituted thiophenols to cyclohexenone
    , R. Meza, B. Gordillo y M. Galvan, Int. J. Quant. Chem., 104, 29-37 (2005).
  358. DFT-Quantum Chemical Study of the HZSM-5-cyclohexene interaction pathways. A. Cuan
    , J. M. Martinez Magadan, I. Garcia-Cruz y M. Galvan, J. Mol. Catal. A-Chemical, 236, 194-205, (2005).
  359. Charge Transfer and Adsorption energies in the iodine-Pt(111) interaction
    , A. Tkachenko, N. Batina, A. Cedillo y M. Galvan, Surf. Sci. 581, 58-65 (2005).
  360. A Philicity based análisis of adsorption of small molecules in zeolites
    , Angeles Cuán, Marcelo Galván y Pratim Kumar Chattaraj, J. Chem. Sci. 117, 541-548 (2005).
  361. Chemical reactivity of hypervalent silicon compounds: The local hard and soft acids and bases principle viewpoint
    Francisco Méndez, María de L. Romero and José L. Gázquez
    Journal of Chemical Sciences 117, 525-531 (2005)
  362. The role of Hartree-Fock and Kohn-Sham orbitals in the basis set superposition error for systems linked by hydrogen bonds.
    Jorge Garza, José-Zeferino Ramírez and Rubicelia Vargas.
    J. Phys. Chem. A. 109, 643-651 (2005).

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

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

  365. 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.
    Rubicelia Vargas, Jorge Garza and Andrés Cedillo.
    J. Phys. Chem. A 109, 8880-8892 (2005).

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

  367. Chemical Reactivity of Hypervalent Silicon Compounds: The local hard and Soft Acids and Bases Principle.

    Méndez, F.; Romero, M. de L.; Gázquez, J.L. Special Issue on Chemical Reactivity. J. Chem. Sci. (Indian Academy of Sciences), 117 (2005), 525-531.
  368. Performance of density functional theory methods to describe intramolecular hydrogen shifts, González-Rivas, N; Cedillo, A, J. Chem. Sci., 117, 555-560 (2005)
  369. On the accuracy of DFT for describing hydrogen bonds: dependence on the bond directionality.
    J. Ireta, J. Neugebauer and M. Scheffler.
    J. Phys. Chem. A 108, 5692-5698 (2004).

  370. Spectrophotometric study of the system Hg(II)-thymol-blue-H2O and its evidence through electrochemical means
    , Balderas-Hernandez P., Rojas-Hernandez, A., Galvan, M. Ramirez-Silva M.T. Spectrochim Acta A60 (3), 569-577 (2004).
  371. Is the fukui function a right descriptor of hard-hard interactions?
    , J. Melin, F. Aparicio, V. Subramanian, M. Galvan, P.K. Chattaraj, J. Phys. Chem. A, 108, 2487 (2004).
  372. Basis set effects on frontier molecular energies and energy gaps: A comparative study between plane waves and localized basis functions in molecular systems.
    , Myrna H. Matus, J. Garza and M. Galvan, J. Chem. Phys. 120, 10359-10363 (2004).
  373. Structural Criteria for the Rational Design of Selective Ligands: Convergent Hydrogen Bonding Sites for the Nitrate Anion.
    Benjamin P. Hay, Maciej Gutowski, David A. Dixon, Jorge Garza, Rubicelia Vargas, and Bruce A. Moyer.
    J. Am. Chem. Soc. 126, 7925-7934 (2004).

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

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

  376. Fukui Function as a Descriptor of the Imidazolium Protonated Cation Resonance Structure.

    Pablo López and Francisco Méndez. Organic Lett. 6 (2004), 1781-1783.
  377. Density-functional theory study of the co-operativity of hydrogen bonds in finite and infinite α-helices, in additions and corrections.
    J. Ireta, J. Neugebauer, M. Scheffler, A. Rojo, M. Galván.
    J. Phys. Chem. B 107, 9616 (2003).

  378. Density-functional theory study of the co-operativity of hydrogen bonds in finite and infinite α-helices.
    J. Ireta, J. Neugebauer, M. Scheffler, A. Rojo and M. Galván.
    J. Phys. Chem. B 107, 1432-1437 (2003).

  379. On the existence of electronic states confined by charge groups in proteins.
    F. Aparicio, J. Ireta, A. Rojo, L. Escobar, A. Cedillo and M. Galván.
    J. Phys. Chem. B 107, 1692-1697 (2003).

  380. The role of the protons and the electrostatic potential in the reactivity of the (110) sulfated zirconia surface.
    J. Ireta, F. Aparicio, M. Viniegra and M. Galván.
    J. Phys. Chem. B 107, 811-818 (2003).

  381. Wave Function instabilities in the cis-trans isomerization and singlet-triplet energy gaps in a push-pull compound
    , Myrna H. Matus, Renato Contreras, Andres Cedillo, Marcelo Galvan, J. Chem. Phys., 119, 4112-4116, (2003).
  382. The role of the protons and the electrostatic potential in the reactivity of the (110) sulfated zirconia surface
    , Joel Ireta, Felipe Aparicio, Margarita Viniegra y Marcelo Galvan, J. Phys. Chem B, 107, 811-818, (2003).
  383. On the existence of electronic states confined by charged groups in proteins
    , F. Aparicio, J. Ireta, A. Rojo, L. Escobar, A. Cedillo y M . Galván, J. Phys. Chem. B, 107, 1692-1697, (2003).
  384. Global and Local Reactivity and Activating Patterns of HOOX (X=H
    , NO2,CO2-,SO3-) peroxides with solvent effects, F. Aparicio, R. Contreras, A. Cedillo, M. Galvan, J. Phys.Chem. A 107(47), 10098-10104, (2003).
  385. Density functional theory of the cooperativity of hydrogen bonds in an infinite alpha-helix
    , J. Ireta, J. Neugebauer, M. Scheffler, A. Rojo y M. Galván, J. Phys. Chem. B, 107, 1432-1437, (2003).
  386. Chemical Reactivity in the (N
    , Ns,v(r)) space, J. Melin, F. Aparicio, M. Galvan, P. Fuentealba, R. Contreras, J. Phys. Chem, A 107(19), 3831-3835, (2003).
  387. The association of neutral systems linked by hydrogen bond interactions: a quantitative electrochemical approach.
    Martín Gómez, Ignacio González, Felipe J. González, Rubicelia Vargas and Jorge Garza.
    Electrochemistry Communications 5, 12-15 (2003).

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

  389. Is the Hydrogen Charge Representative of the p-Substituted Phenol Acidity?.

    María de L. Romero and Francisco Méndez. J. Phys. Chem. A 107 (2003), 4526-4530.
  390. The Local HSAB Principle and Bond Dissociation Energy of p-Substituted Phenol.

    María de L. Romero and Francisco Méndez. J. Phys. Chem. A 107 (2003), 5874-5875.
  391. Analysis of the Bonding and Reactivity of H and the Al13 Cluster Using Density Functional Concepts.

    Angel Mañanes, Fernando Duke, Francisco Méndez, María José López and Julio A. Alonso. J. Chem. Phys. 119 (2003), 5128-5141.
  392. Determinación de la Energía de Activación para la Reacción H+H2 Mediante el Cálculo de Superficies de Energía Potencial.

    Felix Galindo y Francisco Méndez. Revista Mexicana de Física, 49 (2003), 264-270.
  393. Global and local reactivity and activation patterns of HOOX (X = H, NO2, CO2-, SO3-) peroxides with solvent effects, Aparicio, F; Contreras, R; Galván, M; Cedillo, A, J. Phys. Chem. A, 107, 10098-10104 (2003)
  394. Markonikov regioselectivity rule in the light of site activation models
    , A. Aizman, R. Contreras, M. Galván, A. Cedillo, E. Chamorro y J.C. Santos, J. Phys. Chem A 106 7844-7849 (2002).
  395. Mean excitation energy, static polarizability, and hyperpolarizability of the spherically confined hydrogen atom.
    Arup Banerjee, K. D. Sen , Jorge Garza and Rubicelia Vargas.
    J. Chem. Phys. 116, 4054 (2002).

  396. Static dipole polarizability of shell-confined hydrogen atom.
    K. D. Sen, Jorge Garza, Rubicelia Vargas and Norberto Aquino.
    Phys. Lett. A. 295, 299 (2002).

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

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

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

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

  401. Static dipole and quadrupole polarizability of confined hydrogen atom with Z=N/3 (N=1-5)
    K. D. Sen, B. Mayer, P. C. Schmidt, Jorge Garza, Rubicelia Vargas and Alberto Vela. . International Journal of Quantum Chemistry, 90, 490-496 (2002).
  402. Static dipole and quadrupole polarizability of confined hydrogen atom with Z=N/3 (N=1-5).
    K. D. Sen, B. Mayer, P. C. Schmidt, Jorge Garza, Rubicelia Vargas, Alberto Vela.
    Int. J. Quantum. Chem. 90, 491-496 (2002). DOI: 10.1002/qua.946

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

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

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

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

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

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

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

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

  411. Regio-and Stereoselectivity of Captodative Olefins in 1,3-Dipolar Cycloadditions.

    A DFT/HSAB Theory Rationales for the Observed Regiochemistry of Nitrones. Rafael Herrera, Arumugam Nagarajan, Miguel A. Morales, Francisco Méndez, Hugo A. Jiménez-Vázquez, L. Gerardo Zepeda and Joaquín Tamariz. J. Org. Chem. 66 (2001), 1252-1263. ChemInform: Volume 32, Issue 25, June 19, 2001.
  412. Shell Structure and Confined Atoms Using the Density Functional Theory.
    Jorge Garza, Rubicelia Vargas, Alberto Vela and K. D. Sen.
    J. Mol. Struct. (Theochem) 501, 183(2000).

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

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

  415. Atomic Ionization Radii using Janak's Theorem.
    K. D. Sen, Jorge Garza, Rubicelia Vargas and Alberto Vela.
    Chem. Phys. Lett. 325, 29(2000).

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

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

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

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

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

  421. Atoms-in-molecules partitioning of a molecular density, Cedillo, A; Chattaraj, PK; Parr, RG, Int. J. Quantum Chem., 77, 403-407 (2000)
  422. Quantum mechanical tunneling through barriers: A spreadsheet approach, Cedillo, A, J. Chem. Educ., 77, 528-531 (2000)
  423. A Hard-Soft Acid-Base and DFT Analysis of Singlet-Triplet Gaps and the Addition of Singlet Carbenes to Alkenes.

    Francisco Méndez and Miguel A. García-Garibay. J. Org. Chem. 64 (1999), 7061-7066. ChemInform: Volume 31, Issue 3, January 18, 2000.
  424. A Direct Evaluation of Regional Fukui Functions in Molecules
    , R.R. Contreras, P. Fuentealba, M. Galvan y P. Perez, Chem. Phys. Lett., 304, 405(1999).
  425. Structure and Energetics of Group 14(IV-A) Halides: A Comparative Density Functional-Pseudopotential Study.
    Sigfrido Escalante, Rubicelia Vargas and Alberto Vela.
    J. Phys. Chem. A 103, 5590(1999).

  426. The variations of the hardness and the Kohn-Sham Fukui function under an external perturbation, Fuentealba, P; Cedillo, A, J. Chem. Phys., 110, 9807-9811 (1999)
  427. Local reactivity of charybdotoxin, a K+ channel blocker.
    J. Ireta, M. Galván, K. Cho and J. D. Joannopoulos.
    J. Am. Chem. Soc. 120, 9771-9778 (1998).

  428. Singlet-Triplet Gaps and Spin Potentials
    , R. Vargas, M. Galván, y A. Vela, J. Phys. Chem A102, 3134-3140 (1998).
  429. Local reactivity of Charybdotoxin
    , a K+ channel blocker, J. Ireta, M. Galvan, K. Cho, J.D. Joannopoulos, J. Am. Chem. Soc., 120, 9771 (1998).
  430. Ab-Initio study of Substituted 2-Aminoethylborinates
    , H. Hopfl, M. Galván, N. Farfán y R. Santillan, J. Mol. Struct. (THEOCHEM), 427, 1-13, 1998.
  431. A hardness and softness theory of bond energies and chemical reactivity
    José L. Gázquez
    En Theoretical Organic Chemistry, Editado por C. Párkányi, Theoretical and Computational Chemistry Series 5, p. 135-152 (Elsevier, Amsterdam, 1998) (1998)
  432. Singlet-Triplet Gaps and Spin Potentials.
    Rubicelia Vargas, Marcelo Galván and Alberto Vela.
    J. Phys. Chem. 102, 3134 (1998).

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

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

  435. 1,3-Dipolar Cycloaddition Reactions: a DFT and HSAB Principle Theoretical Model.

    Francisco Méndez, Joaquín Tamariz and Paul Geerlings. J. Phys. Chem. A 102 (1998), 6292-6296.
  436. The Basicity of p-Substituted Phenolates and the Elimination-Substitution Ratio in p-nitrophenethyl Bromide: a HSAB Theoretical Study.

    Francisco Méndez, María de L. Romero, Frank De Proft and Paul Geerlings. J. Org. Chem. 63 (1998), 5774-5778.
  437. Dynamic NMR and X-Ray diffraction study of (N-B)-diphenyl(2-amino-ethoxy)borane derivatives of ephedrines and pseudoephedrines
    , H. Hopfl, N. Farfan, D. Castillo, R. Santillan, R. Contreras, F.J. Martinez-Martinez, M. Galván, R. Alvarez, L. Fernandez, S. Halut y J.C. Daran, J. Organomet. Chemistry, 544, 175-188 (1997).
  438. Activation energies and softness additivity
    José L. Gázquez
    Journal of Physical Chemistry A 101, 8967-8969 (1997)
  439. Bond energies and hardness differences
    José L. Gázquez
    Journal of Physical Chemistry A 101, 9464-9469 (1997)
  440. The hard and soft acids and bases principle
    José L. Gázquez
    Journal of Physical Chemistry A 101, 4657-4659 (1997)
  441. Replay to 'Comment to Strongly convergent method to solve one-dimensional quantum problems'.
    Rubicelia Vargas, Jorge Garza and Alberto Vela.
    Phys. Rev. E56, 1283(1997).

  442. One Step Synthesis and Highly Regio-and Stereoselectivity Diels-Alder Cycloaddition of Novel Exo-2-Oxazolidinone Dienes.

    A.B. Mandal, A. Gómez, G. Trujillo, F. Méndez, H. A. Jiménez, M. J. Rosales, R. Martínez, F. Delgado and J. Tamariz. J. Org. Chem. 62 (1997), 4105-4115.
  443. Local Softness as a Regioselectivity Indicator (4+2) Cycloaddition Reactions.

    S. Damoun, G. Van de Woude, F. Méndez and P. Geerlings. J. Phys. Chem. A 101 (1997), 886-893.
  444. Plane waves basis sets in the description of diatomic anions and valence charge density.
    J. Ireta and M. Galván.
    J. Chem. Phys. 105, 8231-8236 (1996).

  445. On The Stability of Half Filled Shells
    , R. Vargas y M. Galván, J. Phys. Chem., 100, 14651 (1996).
  446. On the conjoint gradient correction to the Hartree-Fock kinetic and exchange energy density functionals
    José L. Gázquez and Juvencio Robles
    International Journal of Quantum Chemistry 57, 3-6 (1996)
  447. Strongly convergent method to solve one-dimensional quantum problems
    Rubicelia Vargas, Jorge Garza and Alberto Vela.
    .
    Phys. Rev. E53, 1954 (1996). DOI:10.1103/PhysRevE.53.1954

  448. On the Stability of Half-Filled Shells.
    Rubicelia Vargas and Marcelo Galván.
    J. Phys. Chem. 100, 14651(1996).

  449. Chemical softness in model electronic systems: Dependence on temperature and chemical potential, Chattaraj, PK; Cedillo, A; Parr, RG, Chem. Phys., 204, 429-437 (1996)
  450. Huckel-type semiempirical implementation of a variational method for determining electronic band gaps, Cedillo, A; Parr, RG, J. Chem. Phys., 105, 9557-9560 (1996)
  451. Synthesis and characterization of zinc mixed complexes with nalidixate anion and (N–N) donors.
    G. Mendoza-Díaz and J. Ireta-Moreno.
    J. Inorg. Biochem. 54, 235-246 (1994).

  452. Theory of Adsorption of Atoms and Molecules on Si(111)-(77)
    , K.D. Brommer, M. Galván, A. Dal Pino, Jr. y J.D. Joannopoulos, Surface Science, 314, 57(1994).
  453. Chemical-Reactivity of Enolate Ions: The Local Hard and Soft Acids and Bases Principle Viewpoint
    Francisco Méndez and José L. Gázquez
    Journal of the American Chemical Society 116, 9298-9301 (1994)
  454. The Hard and Soft Acids and Bases Principle - An Atoms in Molecules Viewpoint
    José L. Gázquez and Francisco Méndez
    Journal of Physical Chemistry 98, 4591-4593 (1994)
  455. The Fukui Function of An Atom in A Molecule - A Criterion to Characterize the Reactive Sites of Chemical-Species
    Francisco Méndez and José L. Gázquez
    Proceedings of the Indian Academy of Sciences-Chemical Sci 106, 183-193 (1994)
  456. Local Hardness Revisited: Definiton and the Spin-Polarized Kohn-Sham Formulation of Density Functional Theory
    Jorge Garza and Juvencio Robles.
    .
    Int. J. Quantum Chem. 49, 159 (1994). DOI:10.1002/qua.560490308

  457. The Fukui Function of an Atom in a Molecule: a Criterion to Characterize the Reactive Sites of Chemical Species.

    Francisco Méndez and José L. Gázquez. Proceedings of Indian Academy of Sciencies. Chemical Sciences. Special issue on Theoretical Models for Molecular Structure Properties and Dynamics. 106 (1994), 183-193.
  458. The Hard and Soft Acids and Bases Principle: an Atoms in Molecules Viewpoint.

    José L. Gázquez and Francisco Méndez. J. Phys. Chem. 98 (1994), 4591-4593.
  459. Chemical Reactivity of Enolate Ions: The Local Hard and Soft Acids and Bases Principle Viewpoint.

    Francisco Méndez and José L. Gázquez. J. Am. Chem. Soc. 116 (1994), 9298-9301.
  460. A new representation for ground-states and its legendre transforms, Cedillo, A, Int. J. Quantum Chem., 231-240 (1994)
  461. Local Softness
    , Scanning Tunneling Microscopy and Surface Reactivity, M. Galván, A.Dal Pino Jr., J.Wang and J.D. Joannopoulos, J. Phys. Chem., 97, 783 (1993).
  462. Hardness and Softness in The Ab-Initio Study of Polyatomic Systems M. Galván
    , A. Dal Pino Jr., and J. D. Joannopoulos, Phys. Rev. Lett., 70, 21 (1993).
  463. Chemical Softness and Impurity Segregation at Grain Boundaries
    , A.Dal Pino Jr, M. Galván, T.A. Arias and J.D. Joannopoulos, J. Chem. Phys., 98 1606 (1993).
  464. Hardness Functional
    Robert G. Parr and José L. Gázquez
    Journal of Physical Chemistry 97, 3939-3940 (1993)
  465. Relationship Between Energy and Hardness Differences
    José L. Gázquez, Ana Martínez and Francisco Méndez
    Journal of Physical Chemistry 97, 4059-4063 (1993)
  466. Hardness and softness in density functional theory
    José L. Gázquez
    En Chemical Hardness, Editado por K. D. Sen y D. M. P. Mingos, Structure and Bonding 80, p. 27-43 (Springer-Verlag, Berlin, 1993) (1993)
  467. Density-functional-theory softness kernel
    Jorge Garza and Juvencio Robles.
    .
    Phys. Rev. A47, 2680 (1993). DOI:10.1103/PhysRevA.47.2680

  468. A perturbative approach to the thomas-fermi equation in terms of the density, Cedillo, A, J. Math. Phys., 34, 2713-2717 (1993)
  469. Spin-potential in Kohn-Sham Theory
    Marcelo Galván and Rubicelia Vargas
    J. Phys. Chem., 96, 1625 (1992).
  470. Local Softness and Chemical Reactivity of Maleimide: Nucleophilic Addition.

    Francisco Méndez, Marcelo Galván, Andoni Garritz, Alberto Vela and José L. Gázquez. J. Mol. Struct. (Theochem), 277 (1992), 81-86.
  471. Structural phase transitions in cesium halides
    Andrés Cedillo, Alberto Vela and José L. Gázquez
    En Density Functional Methods in Chemistry, Editado por J. K. Labanowski y J. W. Andzelm, p. 293-306 (Springer-Verlag, New York, 1991) (1991)
  472. Chemical-Reactivity in Density Functional Theory: The N-Differentiability Problem
    José L. Gázquez, Marcelo Galván and Alberto Vela
    Theochem-Journal of Molecular Structure 69, 29-38 (1990)
  473. A Relationship Between the Static Dipole Polarizability, the Global Softness, and the Fukui Function
    Alberto Vela and José L. Gázquez
    Journal of the American Chemical Society 112, 1490-1492 (1990)
  474. Static response functions in density functional theory
    José L. Gázquez, Andrés Cedillo and Alberto Vela
    Condensed Matter Theories 4, 163-167 (1989)
  475. On The Oscillatory Behavior of The Chemical Potential of Neutral Atoms
    , A. Vela, M. Galván y J.L. Gázquez, Int. J. Quant. Chem. (Quant. Chem. Symp.), 22,329 (1988).
  476. Chemical Reactivity in Spin-Polarized Density Functional Theory.
    , M. Galván, A. Vela y J.L. Gázquez, J. Phys. Chem., 92, 6470 (1988).
  477. A New Approach to 2nd Order Corrections Based on Density Functional Theory
    José L. Gázquez and Alberto Vela
    International Journal of Quantum Chemistry, 71-76 (1988) (1988)
  478. New Nonlocal Exchange-Energy Functional from A Kinetic-Energy-Density Pade- Approximant Model
    Andrés Cedillo, Juvencio Robles and José L. Gázquez
    Physical Review A 38, 1697-1701 (1988)
  479. On the Oscillatory Behavior of the Chemical-Potential of Neutral Atoms
    Alberto Vela, Marcelo Galván and José L. Gázquez
    International Journal of Quantum Chemistry, 329-335 (1988) (1988)
  480. Chemical-Reactivity in Spin-Polarized Density Functional Theory
    Marcelo Galván, Alberto Vela and José L. Gázquez
    Journal of Physical Chemistry 92, 6470-6474 (1988)
  481. Extended Huckel Parameters from Density Functional Theory
    Alberto Vela and José L. Gázquez
    Journal of Physical Chemistry 92, 5688-5693 (1988)
  482. Binding-Energies of Atoms and Ions - the Z-1 Perturbation Expansion and the Thomas- Fermi Limit
    José L. Gázquez and Alberto Vela
    Physical Review A 38, 3264-3270 (1988)
  483. Vapour Pressures and Enthalpies of Sublimation of Ferrocene, Cobaltocene and Nickelocene.

    L. A. Torres Gómez, G. Barreiro Rodríguez and F. Méndez Ruiz. Thermochim Acta, 124 (1988), 179-183.
  484. Fukui Function Electronegativity and Hardness in The Kohn-Sham Theory.
    , J. L. Gázquez, A. Vela y M. Galván, Structure and Bonding, 66, 80 (1987).
  485. Atoms and ions in the limit of large nuclear charge
    José L. Gázquez, Marcelo Galván, Elba Ortíz and Alberto Vela
    En Density Matrices and Density Functionals, Editado por R. M. Ehrdal y V. H. Smith, p. 643-662 (Reidel Publishing Company, Dordrecht, Holland, 1987) (1987)
  486. Fukui Function, Electronegativity and Hardness in the Kohn-Sham Theory
    José L. Gázquez, Alberto Vela and Marcelo Galván
    En Electronegativity, Editado por K. D. Sen y C. K. Jorgensen, Structure and Bonding 66, p. 79-97 (Springer-Verlag, Berlin, 1987) (1987)
  487. Oxygen Vacancy Model in Strong Metal Support Interaction
    Moises G. Sanchez and José L. Gázquez
    Journal of Catalysis 104, 120-135 (1987)
  488. Gradient Expansion of The Exchange Energy From an Approximate Density-Potential Relation.
    , M. Galván y J.L. Gázquez, J. Chem. Phys., 85, 4203 (1986).
  489. Fukui Function: Spin-Density and Chemical Reactivity
    , M. Galván, J. L. Gázquez y A. Vela, J. Chem. Phys., 85, 2337 (1986).
  490. Behavior of The Chemical Potential of Neutral Atoms in The Limit of Large Nuclear Charge.
    , J. L. Gázquez, A. Vela y M. Galván, Phys. Rev. Lett., 56, 2606 (1986).
  491. An Exchange Energy Functional Based on the Dirac and the Fermi-Amaldi Approximations
    Andrés Cedillo, Elba Ortíz, José L. Gázquez and Juvencio Robles
    Journal of Chemical Physics 85, 7188-7192 (1986)
  492. Gradient Expansion of the Exchange Energy from An Approximate Density-Potential Relation
    Marcelo Galván and José L. Gázquez
    Journal of Chemical Physics 85, 4203-4204 (1986)
  493. Fukui Function - Spin-Density and Chemical-Reactivity
    Marcelo Galván, José L. Gázquez and Alberto Vela
    Journal of Chemical Physics 85, 2337-2338 (1986)
  494. Behavior of the Chemical-Potential of Neutral Atoms in the Limit of Large Nuclear-Charge
    José L. Gázquez, Alberto Vela and Marcelo Galván
    Physical Review Letters 56, 2606-2609 (1986)
  495. Interatomic Interactions in Density Functional Theory
    Alberto Vela, Andrés Cedillo and José L. Gázquez
    International Journal of Quantum Chemistry 29, 937-948 (1986)
  496. Thomas-Fermi Limit and Leading Corrections for Atoms and Ions
    José L. Gázquez and Elba Ortíz
    Journal of Chemical Physics 82, 5565-5570 (1985)
  497. Z-1 Perturbation Expansion and the Leading Correction to the Thomas-Fermi Energy
    Elba Ortíz and José L. Gázquez
    Physical Review A 31, 3489-3491 (1985)
  498. Use of Unrestricted Hartree-Fock Method in The Study of Clusters of Metal Atoms.
    , J. García-Prieto, G. del Conde, M. Galván y O. Novaro, Phys. Rev. B 30, 1030 (1984).
  499. Simulated Transition-State for the Hartree-Fock and Hartree-Fock-Slater Methods
    José L. Gázquez, Elba Ortíz and Juvencio Robles
    Chemical Physics Letters 109, 394-397 (1984)
  500. Electronegativities and Hardnesses of Open-Shell Atoms José L. Gázquez and Elba Ortíz
    Journal of Chemical Physics 81, 2741-2748 (1984)
  501. Theoretical Study of Three-Body Non additive Interactions for The H2S-(H2O)2 System
    , O. Novaro, A. Les, M. Galván y G. del Conde, Theoret. Chim. Acta (Berl) 64, 65 (1983).
  502. Electron-Gas Models and Density Functional Theory
    José L. Gázquez
    En Density Functional Theory, Editado por J. Keller y J. L. Gázquez, Lecture Notes in Physics 187, p. 229-258 (Springer-Verlag, Berlin, 1983) (1983)
  503. Approximate Relativistic Calculations Within the One-Center Approximation for the Series Ch4 to Pbh4
    Arturo Aguilar-Ancona, José L. Gázquez and Jaime Keller
    Chemical Physics Letters 96, 200-203 (1983)
  504. On the Atomic Kinetic-Energy Functionals with Full Weizsacker Correction
    José L. Gázquez and Juvencio Robles
    Journal of Chemical Physics 76, 1467-1472 (1982)
  505. Statistical Atomic Models with Minimal-Basis-Set-Type Electron-Densities
    Eduardo Hernández and José L. Gázquez
    Physical Review A 25, 107-112 (1982)
  506. Charge-Transfer Complex Between Maleic-Anhydride and Pyridine
    José A. Chamizo, Guillermo Mendoza-Díaz and José L. Gázquez
    Polymer 22, 129-131 (1981)
  507. The Weizsacker Term in Density Functional Theory
    José L. Gázquez and Eduardo V. Ludeña
    Chemical Physics Letters 83, 145-148 (1981)
  508. Self-Interaction and Interelectronic Exchange in the Electron-Gas
    Model for Atoms José L. Gázquez and Elba Ortíz
    Chemical Physics Letters 77, 186-189 (1981)
  509. Local Electron-Electron Energy Density Functionals
    José L. Gázquez and Juvencio Robles
    Journal of Chemical Physics 74, 5927-5928 (1981)
  510. Self-Consistent-Field Electron-Gas Local-Spin-Density Model Including Correlation for Atoms
    Jaime Keller and José L. Gázquez
    Physical Review A 20, 1289-1291 (1979)
  511. Universal Dissociation-Energy Relationships for Diatomic-Molecules
    José L. Gázquez and Robert G. Parr
    Chemical Physics Letters 66, 419-422 (1979)
  512. Space Partitioning in Multiple-Scattering Techniques .1. Hydrogen Molecular Ion and Hydrogen Molecule
    Andoni Garritz, José L. Gázquez, Miguel Castro and Jaime Keller
    International Journal of Quantum Chemistry 15, 731-744 (1979)
  513. Electron Gas Model for Inhomogeneous Systems
    José L. Gázquez, Elba Ortíz and Jaime Keller
    International Journal of Quantum Chemistry S13, 377-385 (1979) (1979)
  514. Simple Electrostatic Models for Vibrating Unsymmetrical Triatomic-Molecules and Triatomic Ions
    José L. Gázquez, Naba K. Ray and Robert G. Parr
    Theoretica Chimica Acta 49, 1-11 (1978)
  515. Two-Parameter Statistical-Model for Atoms
    José L. Gázquez and Robert G. Parr
    Journal of Chemical Physics 68, 2323-2326 (1978)
  516. Electron-Gas Exchange for Atoms
    José L. Gázquez and Jaime Keller
    Physical Review A 16, 1358-1362 (1977)
  517. Piecewise Polynomial Electronic Wavefunctions
    José L. Gázquez and Harris J. Silverstone
    Journal of Chemical Physics 67, 1887-1898 (1977)