Dr. Vela Amieva Alberto


Doctorado:
Doctor en Ciencias, Universidad Autónoma Metropolitana Iztapalapa, México, 1988.

Postdoctorado:
Departamento de Química, Universidad de Montreal, Canadá, 1993-1995


Tel: 5747-3724
avela@cinvestav.mx


Temas de Investigación

  • Desarrollo, implementación y validación de funcionales de intercambio y correlación.
  • Estudios estructurales y electrónicos de proteínas en presencia de metales.
  • Agregación de amino ácidos y proteínas.       
  • Interacciones químicas y campos escalares.  
  • Teoría de reactivada química.
  • Sistemas confinados. 

 

  • Desarrollo del programa deMon2k.

Representative Publications  Alberto Vela

1. J. L. Gázquez and A. Vela. Binding energies of atoms and ions: the Z-1 perturbation expansion and the Thomas-Fermi limit. Physical Review A 38, 3264 (1988).

2. M. Galván, A. Vela and J. L. Gázquez. Chemical reactivity in spin-polarized density functional theory. Journal of Physical Chemistry 92, 6470 (1988).

3. A. Vela and J. L. Gázquez A relationship between the static dipole polarizability, the global softness, and the Fukui function. Journal of the American Chemical Society 112, 1490 (1990).

4. E. Ruiz, D. R. Salahub and A. Vela. Defining the domain of density functionals: charge transfer complexes. Journal of the American Chemical Society 117, 1141 (1995).

5. R. Vargas, J. Garza and A. Vela. Strongly convergent method to solve one-dimensional quantum problems. Physical Review E 53, 1954 (1996).

6. R. Vargas, M. Galván and A. Vela. Singlet-triplet gaps and spin potentials. Journal of Physical Chemistry A 102, 3134 (1998).

7. G. Merino, M. A. Méndez-Rojas and A. Vela. (C5M2-n)-n (M = Li, Na, K, and n = 0, 1, 2). A New Family of Molecules Containing Planar Tetracoordinate Carbons. Journal of the American Chemical Society 125, 6026-6027 (2003).

8. G. Merino, M. A. Méndez-Rojas, A. Vela and T. Heine. Recent advances in planar tetracoordinate carbon chemistry. Journal of Computational Chemistry 28, 362-372  (2007). 

9. J. L. Gázquez, A. Cedillo and A. Vela. Electrodonating and Electroaccepting Powers. Journal of Physical Chemistry A 111, 1966-1970  (2007).

10. A. Vela, V. Medel and S. B. Trickey. Variable Lieb-Oxford bound satisfaction in a generalized gradient exchange-correlation functional. Journal of Chemical Physics 130, 244103-244109 (2009).

11. L. Rivillas-Acevedo, R. Grande-Aztatzi, I. Lomelí, J. E. García, E. Barrios, S. Teloxa, A. Vela and L. Quintanar.  Spectroscopic and Electronic Structure Studies of Copper (II) Binding to His111 in the Human Prion Protein Fragment 106-115: Evaluating the Role of Protons and  Methionine Residues.  Inorganic Chemistry 50, 1956-1972 (2011).

12. S. B. Trickey and A. Vela Explicit Particle-number Dependence in Density Functional Theory. Journal of the Mexican Chemical Society 57, 105-110 (2013).

13. M. Franco-Pérez, J. L. Gázquez and A. Vela Electronic chemical response indexes at finite temperature in the canonical ensemble. Journal of Chemical Physics 143, 024112-024120 (2015).

14. J. C. Pacheco-Kato, J. M. Del Campo, J. L. Gázquez, S. B. Trickey and A. Vela A PW91-like exchange with a simple analytical form. Chemical Physics Letters 651, 268-273 (2016).

List of Publications Alberto Vela.

International Journals.

1. A. Garritz and A. Vela. Effective atomic charge distribution in molecules from multiple scattering calculations. Chemical Physics Letters, 73, 84 (1980). 

2. J. L. Gázquez, A. Vela and M. Galván. Behavior of the chemical potential of neutral atoms in the limit of large nuclear charge. Physical Review Letters, 56, 2606 (1986).

3. M. Galván, J. L. Gázquez y A. Vela. Fukui function:  spin-density and chemical reactivity. Journal of Chemical Physics, 85, 2337 (1986).

4. J. M. Fernández, M. J. Rosales-Hoz, M. F. Rubio, R. Salcedo, R. A. Toscano and A. Vela. Synthesis, crystal structure, and EHMO calculations for the Ni(II) complexes of imines derived from salicylaldehyde,2-hydroxy-naphtaldehyde, and 3-hydroxy-naphtaldehyde. Inorganic Chemistry, 26, 349 (1987).

5. J. L. Gázquez and A. Vela. Binding energies of atoms and ions: the Z-1 perturbation expansion and the Thomas-Fermi limit. Physical Review A 38, 3264 (1988).

6. A. Vela and J. L. Gázquez. Extended Hückel parameters from density functional theory. Journal of Physical Chemistry 92, 5688 (1988).

7. M. Galván, A. Vela and J. L. Gázquez. Chemical reactivity in spin-polarized density functional theory. Journal of Physical Chemistry 92, 6470 (1988).

8. M. A. Quiroz, L. Salgado, I. González, Y. Meas, A. Rojas and A. Vela. The electroformation of a Ru + Ag surface alloy. Journal of Electroanalytical Chemistry 261, 409 (1989).

9.  A. Vela and J. L. Gázquez A relationship between the static dipole polarizability, the global softness, and the Fukui function. Journal of the American Chemical Society 112, 1490 (1990).

10. F. Méndez, M. Galván, A. Garritz, A. Vela and J. L. Gázquez. Local softness  and chemical reactivity of maleimide: nucleophilic addition. Journal of Molecular Structure (Theochem) 277, 81 (1992).

11. J. Hernández-Trujillo, M. Costas and A. Vela. Quadrupole interactions in pure non-dipolar fluorinated or methylated benzenes and their binary mixtures. Journal of the Chemical Society, Faraday Trans. 89, 2441 (1993).

12. A. Martínez and A. Vela. Stability of charged aluminum clusters. Physical Review B 49, 17464 (1994).

13. E. Juaristi, G. Cuevas and A. Vela. Stereoelectronic interpretation for the anomalous 1H NMR chemical shifts and one-bond C-H coupling constants (Perlin effects) in 1,3-dioxanes, 1,3-oxathianes and 1,3-dithianes. Spectroscopic and theoretical observations. Journal of the American Chemical Society 116, 5796 (1994).

14. E. I. Proynov, A. Vela and D. R. Salahub. Gradient-free exchange-correlation functional beyond the local-spin density approximation. Physical Review A 50, 3766 (1994).

15. E. I. Proynov, A. Vela and D. R. Salahub. Nonlocal correlation functional involving the laplacian of the density. Chemical Physics Letters 230, 419 (1994).

16. A. Martínez, A. Vela, D. R. Salahub, P. Calaminici and N. Russo. Aluminum clusters: a comparison between all electron and model core potential calculations. Journal of Chemical Physics 101, 10677 (1994).

17. E. Ruiz, D. R. Salahub and A. Vela. Defining the domain of density functionals: charge transfer complexes. Journal of the American Chemical Society 117, 1141 (1995).

18. R. Vargas, J. Garza and A. Vela. Strongly convergent method to solve one-dimensional quantum problems. Physical Review E 53, 1954 (1996).

19. J. Hernández-Trujillo and A. Vela. Molecular quadrupole moments for the series of fluoro- and chlorobenzenes. Journal of Physical Chemistry 100, 6524 (1996).

20. E. Ruiz, D. R. Salahub and A. Vela. Charge-transfer complexes: stringent tests for widely used density functionals. Journal of Physical Chemistry 100, 12265 (1996).

21. A. Martínez, A. Vela and D. R. Salahub. Achieving reliability of calculations for flat potential surfaces in density functional theory: the case of Al4 and Al4+1. International Journal of Quantum Chemistry 63, 301 (1997).

22. P. Pérez, R. Contreras, A. Vela and O. Tapia. Relationship between the electronic chemical potential and proton transfer barriers. Chemical Physics Letters 269, 419 (1997).

23. G. Cuevas, E. Juaristi and A. Vela. Rationalization of the anomalous 1H NMR chemical shifts in 1,3-diheterocyclohexanes. Journal of Molecular Structure (Theochem) 418, 231 (1997).

24. R. Vargas, M. Galván and A. Vela. Singlet-triplet gaps and spin potentials. Journal of Physical Chemistry A 102, 3134 (1998).

25. J. Garza, R. Vargas and A. Vela. Numerical self-consistent-field  method to solve the Kohn-Sham equations in confined many electron atoms. Physical Review E 58, 3949 (1998).

26. G. Cuevas, E. Juaristi and A. Vela. Density functional calculation of 1JC-H coupling constants in cyclohexane and diheterocyclohexanes. Repercussion of stereoelectronic effects on coupling constants. Journal of Physical Chemistry A 103, 932 (1999).

27. S. Escalante, R. Vargas and A. Vela. Structure and energetics of group 14 (IV -A) halides: a comparative density functional-pseudopotential study. Journal of Physical Chemistry A 103, 5590 (1999).

28. J. Garza, R. Vargas, A. Vela and K. D. Sen. Shell structure in free and confined atoms using the density functional theory. Journal of Molecular Structure (Theochem) 501, 183 (2000).

29. K. D. Sen, J. Garza, R. Vargas and A. Vela. Atomic ionization radii using Janak´s theorem. Chemical Physics Letters 325, 29 (2000).

30. P. Calaminici, A. M. Köster, A. Vela and K. Jug. Comparison of static polarizabilities of Cun, Nan, and Lin (n<=9) clusters. Journal of Chemical Physics 113, 2199 (2000).

31. M. Guizado-Rodríguez, A. Ariza-Castolo, G. Merino, A. Vela, H. Noth, V. I. Bakhmutov and R. Contreras. Weak intramolecular proton-hydride and proton-fluoride interactions: Experimental (NMR, X-ray) and DFT studies of the bis(NBH3) and bis(NBF3) adducts of 1,3-dimethyl-1,3-diazolidine. Journal of the American Chemical Society 123, 9144-9152 (2001).

32. G. Merino, V. I. Bakhmutov and A. Vela. Do Cooperative Proton-Hydride Interactions Explain the Gas-Solid Structural Difference of BH3NH3? Journal of Physical Chemistry A 106, 8491-8494 (2002).

33. K. D. Sen, B. Mayer, P. C. Schmidt, Jorge Garza, Rubicelia Vargas, and Alberto Vela. Static dipole and quadrupole polarizability of confined hydrogen atom with Z=N/3 (N=1-5). International Journal of Quantum Chemistry 90, 491-496 (2002).

34. G. Merino, M. A. Méndez-Rojas and A. Vela. (C5M2-n)-n (M = Li, Na, K, and n = 0, 1, 2). A New Family of Molecules Containing Planar Tetracoordinate Carbons. Journal of the American Chemical Society 125, 6026-6027 (2003).

35. J. G. Alvarado-Rodriguez, N. Andrade-Lopez, S. Gonzalez-Montiel, G. Merino and A. Vela. Study of the D → Sb (D = O, S) transannular interaction in Sb-monohalogenated dibenzostibocines - An experimental and theoretical study. European Journal of Inorganic Chemistry 3554-3562 (2003).

36. G. Merino, S. Escalante and A. Vela. Theoretical study of the thermal dissociation mechanism of AH4 (A = Si, Ge, Sn, Pb). Journal of Physical Chemistry A 108, 4909-4915 (2004).

37. G. Merino, M. A. Méndez-Rojas, H. I. Beltrán, C. Corminboeuf, T. Heine and A. Vela. Theoretical Analysis of the Smallest Carbon Cluster containing a Planar Tetracoordinate Carbon. Journal of the American Chemical Society 126, 16160-16169 (2004).

38. P. D. Pancharatna, M. A. Méndez-Rojas, G. Merino, A. Vela and R. Hoffmann. Planar Tetracoordinate Carbon in Extended Systems. Journal of the American Chemical Society 126, 15309-15315 (2004).

39. K. D. Sen, J. Garza, R. Vargas and A. Vela. Effective Pressure Induced Electronic Transition in Spherically Confined Alkali Metal Atoms. Proceedings Indian National Sciences Academy A 70, 675-681 (2004)

40. N. Pérez, T. Heine, R. Barthel, G. Seifert, A. Vela, M.A. Méndez-Rojas and G. Merino. Planar tetracoordinate carbons in cyclic hydrocarbons. Organic Letters 7, 1509-1512 (2005).

41. A. Ramírez-Solis, R. Poteau, A. Vela and J. P. Daudey. Comparative studies of the spectroscopy of CuCl2: DFT versus standard ab initio approaches. Journal of Chemical Physics 122, 164306-10 (2005).

42. G. Merino, A. Vela and T. Heine. Description of Electron Delocalization via the Analysis of Molecular Fields. Chemical Reviews 105, 3812-3841 (2005).

43. G. Merino, Hiram I. Beltrán and A. Vela. Donor-Acceptor Heteroleptic Open Sándwiches. Inorganic Chemistry 45, 1091-1095 (2006)

44. G. Geudtner, F. Janetzko, A. M. Koster, A. Vela and P. Calaminici. Parallelization of the deMon2k code. Journal of Computational Chemistry 27, 483-490 (2006)

45. J. L. Gazquez, A. Cedillo, B. Gomez and A. Vela. Molecular Fragments in Density Functional Theory. Journal of Physical Chemistry A 110, 4535-4537 (2006).  

46. B. Gomez, N. V. Likhanova, M. A. Dominguez-Aguilar, R. Martinez-Palou, A. Vela and J. L. Gazquez. Quantum Chemical Study of the Inhibitive Properties of 2-Pyridyl-Azoles. Journal of Physical Chemistry B 110, 8928-8934 (2006).  

47. R. Flores-Moreno, R. J. Álvarez-Méndez, A. Vela and A. M.  Koster. Half-numerical evaluation of pseudopotential integrals. Journal of Computational Chemistry 27, 1009-1019 (2006).

48. A. Ipatov, A. Fouqueau, C. Pérez del Valle, F. Córdova, M. E. Casida, A. M. Koester, A. Vela and C. J. Jamorski. Excitation energies from an auxiliary-function formulation of time-dependent density-functional response theory with charge conservation constraint. Journal of Molecular Structure-Theochem 762, 179-191 (2006).

49. G. Merino, M. A. Méndez-Rojas, A. Vela and T. Heine. Recent advances in planar tetracoordinate carbon chemistry. Journal of Computational Chemistry 28, 362-372  (2007). 

50. J. L. Gázquez, A. Cedillo and A. Vela. Electrodonating and Electroaccepting Powers. Journal of Physical Chemistry A 111, 1966-1970  (2007).

51. J. L. Gázquez, J. Garza, F. D. Hinojosa and A. Vela. Chemical hardness and the discontinuity of the Kohn-Sham exchange-correlation potential. Journal of Chemical Physics 126, 214105 (2007). ´

52. D. Castillo, P. Astudillo, J. Mares, F. J. González, A. Vela and J. Tiburcio. Chemically controlled self-assembly of [2]pseudorotaxanes based on 1,2-bis(benzimidazolium) ethane cations and 24-crown-8 macrocycles. Organic & Biomolecular Chemistry 5, 2252-2256 (2007).

53. Y. Zhang, A. Vela and D. R. Salahub. Reparameterization of a meta-generalized gradient approximation functional by combining TPSS exchange with tau-1 correlation. Theoretical Chemistry Accounts 118, 693-707 (2007).

54. F. Córdova, L. J. Doriol, A. Ipatov, M. E. Casida, C. Filippi and A. Vela. Troubleshooting time-dependent density-functional theory for photochemical applications: Oxirane. Journal of Chemical Physics 127, 164111/1-164111/18 (2007).

55. N. Perez-Peralta, M. Sanchez, J. Martin-Polo, R. Islas, A. Vela and G. Merino. Planar tetracoordinate carbons in cyclic semisaturated hydrocarbons. Journal of Organic Chemistry 73, 7037-7044 (2008).

56. E. Cerpa, A. Krapp, A. Vela, and G. Merino. The implications of symmetry of the external potential on bond paths. Chemistry. A European Journal 14, 10232–10234, (2008).

57. J. I. Rodriguez, A. M. Koster, P. W. Ayers, A. Santos-Valle, A. Vela and G. Merino. An Efficient Grid-Based Scheme to Compute QTAIM Atomic Properties without Explicit Calculation of Zero-Flux Surfaces. Journal of Computational Chemistry 30, 1082-1092 (2009).

58. A. Vela, V. Medel and S. B. Trickey. Variable Lieb-Oxford bound satisfaction in a generalized gradient exchange-correlation functional. Journal of Chemical Physics 130, 244103-244109 (2009).

59. N. Aquino, J. Garza, G. Campoy and A. Vela. Energy eigenvalues for free and confined triple-well potentials. Revista Mexicana de Física 57, 46-52 (2011).

60. L. Rivillas-Acevedo, R. Grande-Aztatzi, I. Lomelí, J. E. García, E. Barrios, S. Teloxa, A. Vela and L. Quintanar. Spectroscopic and Electronic Structure Studies of Copper (II) Binding to His111 in the Human Prion Protein Fragment 106-115: Evaluating the Role of Protons and Methionine Residues. Inorganic Chemistry 50, 1956-1972 (2011).

61. S. B. Trickey, V. V. Karasiev and A. Vela. Positivity constraints and information-theoretical kinetic energy functionals. Physical Review B 84, 075146-7 (2011).

62. M. A. González-Fuentes, B. R. Díaz-Sánchez, A. Vela and Felipe J. González. Radical grafting of carbon surfaces by oxidation of 5-nitroindole derived anions. Journal of Electroanalytical Chemistry 670, 30-35 (2012).

63. J. M. del Campo, J. L. Gázquez, S. B. Trickey and A. Vela.
Non-empirical improvement of PBE and its hybrid PBE0 for general description of molecular properties. Journal of Chemical Physics 136, 104108 (2012).

64. G. Geudtner, P. Calaminici, J. Carmona-Espíndola, J. M. del Campo, V. D. Domínguez-Soria, R. F. Moreno, G. U. Gamboa, A. Goursot, A. M. Köster, J. U. Reveles, T. Mineva, J. M. Vásquez-Pérez, A. Vela, B. Zúñinga-Gutierrez and D. R. Salahub. deMon2k. Wiley Interdisciplinary Reviews: Computational Molecular Science 2, 548 (2012).

65. A. Vela, J. C. Pacheco-Kato, J. L. Gázquez, J. M del Campo and S. B. Trickey. Improved constraint satisfaction in a simple generalized gradient approximation exchange functional. Journal of Chemical Physics, 136, 144115 (2012).

66. A. U. Orozco-Valencia and A. Vela. The Electrodonating and Electroaccepting Powers in Atoms. Journal of the Mexican Chemical Society 56, 294-301 (2012).

67. J. M. del Campo, J. L. Gázquez, S. B. Trickey and A. Vela.
A new meta-GGA exchange functional based on an improved constraint-based GGA. Chemical Physics Letters 543, 179–183 (2012) 

68. J. M. del Campo, J. L. Gázquez, R. J. Alvarez-Mendez and A. Vela. The Reduced Density Gradient in Atoms. International Journal of Quantum Chemistry 112, 3594-3598 (2012).

69. L. Quintanar, L. Rivillas-Acevedo, R. Grande-Aztatzi, C. Z. Gómez-Castro, T. Arcos-López and A. Vela. Copper coordination to the prion protein: Insights from theoretical studies. Coordination Chemistry Reviews 257, 429-444 (2013).

70. J. L. Gazquez, A. Vela and P. K. Chattaraj Local hardness equalization and the principle of maximum hardness. Journal of Chemical Physics 138, 214103 (2013).

71. R. Grande-Aztatzi, L. Rivillas-Acevedo, L. Quintanar and A. Vela Structural Models for Cu(II) Bound to the Fragment 92-96 of the Human Prion Protein. Journal of Physical Chemistry B 117, 789-799 (2013).

72. S. B. Trickey and A. Vela Explicit Particle-number Dependence in Density Functional Theory. Journal of the Mexican Chemical Society 57, 105-110 (2013).

73. A. S. Estrada-Montaño, M. A. Leyva, R. Grande-Aztatzi, A. Vela and M. J. Rosales-Hoz The reaction of [Fe3(CO)12] with HC-CSiR3 (R = Me, Ph) and reactivity of [HFe3(CO)9(CCSiMe3)] with amines. Theoretical studies on NMR 1H and 13C chemical shifts and some advances in the theoretical determinations of pKa in cluster compounds. Journal of Organometallic Chemistry 751,  420–429 (2014).

74. R. J. Alvarez-Mendez, S. Escalante, J. M. Fernandez-G, S. Hernandez-Ortega, R. Salcedo and A. Vela The square-planar structure of bis[N-(i-propyl)-3-oxy-2- naphthaldiminato]copper(II). Journal of Coordination Chemistry 67, 2405-2414 (2014).

75. J. L. Gazquez, B. Gomez, F. D. Hinojosa and A. Vela Evaluation of hardness in Kohn-Sham theory with local density and generalized gradient approximations. Indian Journal of Chemistry Section a-Inorganic Bio-Inorganic Physical Theoretical & Analytical Chemistry 53, 949-957 (2014).

76. C. Z. Gomez-Castro, A. Vela, L. Quintanar, R. Grande-Aztatzi, T. Mineva and A. Goursot Insights into the Oxygen-Based Ligand of the Low pH Component of the Cu2+-Amyloid-ß Complex. Journal of Physical Chemistry B 118, 10052-10064 (2014).

77. C. Morell, J. L. Gazquez, A. Vela, F. Guegan and H. Chermette Revisiting electroaccepting and electrodonating powers: proposals for local electrophilicity and local nucleophilicity descriptors. Physical Chemistry Chemical Physics 16, 26832-26842 (2014).

78. O. Reyes-Lopez, S. A. Sanchez-Ruiz, A. Flores-Parra, M. A. Leyva, R. J. Alvarez-Mendez, A. Vela and M. J. Rosales-Hoz Reactivity of H2Os3(CO)10 with six-membered heterocycles containing sulfur and/or nitrogen atoms. Cleavage of C-S, C-N and C-H bonds to yield linked clusters with S-C, and S-C-N bridging fragments. Journal of Organometallic Chemistry 772, 248-257 (2014).

79. J. Carmona-Espíndola, J. L. Gázquez, A. Vela and S. B. Trickey Generalized gradient approximation exchange energy functional with correct asymptotic behavior of the corresponding potential. Journal of Chemical Physics 142, 054105-054117 (2015).

80. M. Franco-Pérez, J. L. Gázquez and A. Vela Electronic chemical response indexes at finite temperature in the canonical ensemble. Journal of Chemical Physics 143, 024112-024120 (2015).

81. M. Franco-Pérez, J. L. Gázquez, P. W. Ayers and A. Vela Revisiting the definition of the electronic chemical potential, chemical hardness, and softness at finite temperatures. Journal of Chemical Physics 143, 154103-154111 (2015).

82. M. Franco-Pérez, P. W. Ayers, J. L. Gázquez and A. Vela Local and linear chemical reactivity response functions at finite temperature in density functional theory. Journal of Chemical Physics 143, 244117-244125 (2015).

83. G. V. Suárez-Moreno, A. Xotlanihua-Flores, A. Vela, R. Contreras and A. Flores-Parra Theoretical approach to the conformational analyses of dithiazinane, thiadiazinane and triazinane, their N-borane adducts and N-H cations. Journal of Molecular Structure 1113, 112-126 (2016).

84. T. Arcos-López, M. Qayyum, L. Rivillas-Acevedo, M. C. Miotto, R. Grande-Aztatzi, C. O. Fernández, B. Hedman, K. O. Hodgson, A. Vela, E. I. Solomon and L. Quintanar Spectroscopic and Theoretical Study of CuI Binding to His111 in the Human Prion Protein Fragment 106–115. Inorganic Chemistry 55, 2909-2922 (2016).

85. J. Carmona-Espíndola, J. L. Gázquez, A. Vela and S. B. Trickey Global hybrid exchange energy functional with correct asymptotic behavior of the corresponding potential. Theoretical Chemistry Accounts 135, 120 (2016).

86. J. C. Pacheco-Kato, J. M. Del Campo, J. L. Gázquez, S. B. Trickey and A. Vela A PW91-like exchange with a simple analytical form. Chemical Physics Letters 651, 268-273 (2016). Other international journals.

87. J. Robles, A. Martínez, A. Vela and M. P. Iñiguez. Reactivity of NO with small transition metal clusters I. Electronic structure and adduct geometries. Anales de Física 90, 18 (1994).

88. A. Martínez, A. Vela  and J. Robles. Reactivity of NO with small transition metal clusters.II. Possible reaction mechanisms. Anales de Física 90, 65 (1994). International Proceedings.

89. A. Vela and A. Garritz. Electronic structure of dichloro-bridged ruthenium (II) dimers. International Journal of Quantum Chemistry, S14, 191 (1980).

90. A. Vela, A. Cedillo and J. L. Gázquez. Interatomic interactions in density functional theory. International Journal of Quantum Chemistry, 29, 937 (1986).

91. J. L. Gázquez, M. Galván, E. Ortiz and A. Vela. Atoms and ions in the limit of large nuclear charge. Chapter in the book DENSITY MATRICES AND DENSITY FUNCTIONALS; Editors V. H. Smith and R. M. Erdhal.  Página 643; Reidel Pub. Co. (1987).

92. J. L. Gázquez, A. Vela and M. G. Sánchez. Análisis teórico del modelo de vacancias de oxígeno en la interacción metal-soporte. ACTAS del XI Simposio Iberoamericano de Catálisis 41 (1988).

93. A. Vela, M. Viniegra, R. Gómez and J. L. Gázquez. Estudio de la transferencia de carga de H2S and tiofeno sobre metales del grupo del platino. ACTAS del XI Simposio Iberoamericano de Catálisis 825 (1988).

94. M. Galván, A. Garritz, A. Vela and J. L. Gázquez. Polarización del espín en catálisis: el punto de vista de la teoría de funcionales de la densidad. ACTAS del XI Simposio Iberoamericano de Catálisis 833 (1988).

95. Vela, M. Galván and J. L. Gázquez. On the oscillatory behavior of the chemical potential of neutral atoms. International Journal of Quantum Chemistry S22, 329 (1988).

96. J. L. Gázquez and A. Vela. A new approach to second order corrections based on density functional theory. International Journal of Quantum Chemistry S22, 71 (1988).

97. J. L. Gázquez, A. Cedillo and A. Vela. Static response function in density functional theory. Condensed Matter Theories 4, 163 (1989). Editor: J. Keller

98. J. L. Gázquez, M. Galván and A. Vela. Chemical reactivity in density functional theory: the N-differentiability problem. Journal of Molecular Structure (Theochem) 210, 29 (1990).

99. Vela and J. L. Gázquez. Response functions for atoms, molecules and solids within density functional theory. Lectures on Thermodynamics and Statistical Mechanics; Editors Mariano López de Haro and Carmen Varea; 107; World Scientific (1990).

100. Cedillo, A. Vela and J. L. Gázquez. Structural phase transitions in cesium halides. Density Functional Methods in Chemistry; Editors. J. K. Labanowski and J. W. Andzelm; pag. 293; Springer-Verlag (1991).

101. J. Robles, A. Martínez and A. Vela. An ab-initio electronic structure study of the chemisorption of small molecules in aluminum cluster ions. Nanostructured Materials 2, 157 (1993).

102. E. I. Proynov, E. Ruiz, A. Vela and D. R. Salahub. Determining and extending the domain of exchange and correlation functionals. International Journal of Quantum Chemistry S29, 61 (1995). d.  National Proceedings.

103. Alberto Vela, Andrés Cedillo and José Luis Gázquez. Interacciones interatómicas en la teoría de funcionales de la densidad. Cuadernos de Posgrado, Facultad de Química, UNAM 23, 117 (1986).

104. Marcelo Galván, Alberto Vela and José Luis Gázquez.
Reactividad química en una formulación espín polarizado de la teoría de funcionales de la densidad. Memorias del 1er. Simposium de Estudiantes de Posgrado en Química “Fernando Romo”, UAM-Iztapalapa, 67 (1987).

105. Alberto Vela, Marcelo Galván and José Luis Gázquez. 
Acerca de la periodicidad de la electronegatividad y la dureza. Memorias del 1er. Simposium de Estudiantes de Posgrado en Química “Fernando Romo”, UAM-Iztapalapa, 88 (1987).

106. Andrés Cedillo, Alberto Vela and José L. Gázquez. Cálculo de propiedades atómicas a través de la teoría de respuesta lineal. Memorias del 2º Simposium de Estudiantes de Posgrado en Química “Fernando Romo”, 34 (1988).

107. Elba Ortiz, José Luis Gázquez, Alberto Vela and Marcelo Galván. Criterios de reactividad globales en la teoría de funcionales de la densidad. Memorias del 3º Simposium de Estudiantes de Posgrado en Química “Fernando Romo”, 118 (1988).

108. Alberto Vela. La aplicación de los métodos semiempíricos en la química inorgánica. VIII Coloquio de Química Inorgánica, 8 (1990).

109. Ana Martínez, Alberto Vela, Juvencio Robles and Sigfrido Escalante. Estudio teórico de la qumisorción de óxido nítrico en cúmulos de cobalto en cobalto en fase gaseosa. Posibles mecanismos de reacción. Memorias del V Simposio de Estudiantes de Posgrado en Química “Fernando Romo”, 29 (1991).

110. Leticia Feria and Alberto Vela. Un modelo sencillo para el cálculo de propiedades electrónicas de superficies metálicas. Memorias del V Simposio de Estudiantes de Posgrado en Química “Fernando Romo”, 144 (1991).

111. Rubicelia Vargas, Jorge Garza and Alberto Vela. El papel de la polarización de espin en la electronegatividad.
Memorias del IX Simposio de Estudiantes de Posgrado en Química “Fernando Romo”, 116 (1995). e.  Letters and Comments.

112. R. Vargas, J. Garza and A. Vela. Reply to “Comment on Strongly convergent method to solve one-dimensional quantum problems”. Physical Review E 56, 1283 (1997).

113. J. Garza and A. Vela. Comment on “Eigenvalue spectrum of the independent-fermion kinetic-energy kernel” Physical Review A 58, 3358 (1998).

114. J. R. Alvarez-Idaboy, M. Galvan, A. Vela and C. M. Zicovich-Wilson. Special Issue: Mexican Theoretical Physical Chemistry Meetings PREFACE. International Journal of Quantum Chemistry 112, 3439-3440 (2012).

115. G. Merino, A. Vela and A. Toro-Labbe XXXVII Congreso de Quimicos Tericos de Expresión Latina, Quitel 2011. Journal of Molecular Modeling 19, 1943-1943 (2013). 2.3 Chapters in books.

116. J. L. Gázquez, A. Vela and M. Galván. Fukui function, electronegativity and hardness in the Kohn-Sham theory. Structure and Bonding, 66, 80 (1987). Editor: K. D. Sen.

117. D.R. Salahub, M. Castro, R. Fournier, P. Calaminici, N. Godbout, A. Goursot, C. Jamorski, II Kobayashi, A. Martínez, I. Pápai, E. Proynov, N. Russo, S. Sirois, J. Ushio and A. Vela. Density functional description of metal-metal and metal-ligand bonds. Theoretical and Computational Approaches to Interface Phenomena, 187-218 (1994). Editors: H. L. Sellers and J. T. Golab.

118. D. R. Salahub, E. I. Proynov, A. Vela and E. Ruiz. Density functional theory: improving the functionals, extending the applications. "New Methods in Quantum Theory". NATO ASI Series. Kluwer, Dordrecht, 359 (1995). Editors: C. A. Tsipis and J. Avery.

119. G. Merino and A. Vela. Hypercoordination: a topological point of view. Reviews In Modern Quantum Chemistry: A Celebration Of The Contributions Of Robert Parr. Editor: K.D. Sen , Publisher: World Scientific, Singapore.

120. D.R. Salahub, A. Goursot, J. Weber, A.M. Köster and A. Vela. Applied Density Functional Theory and the deMon Codes: 1964 – 2004, en “Theory and Applications of Computational Chemistry: The First 40 Years. A Volume of Technical and Historical Perspectives”. Editors Clifford E. Dykstra, Gernot Frenking, Kwang S. Kim, and Gustavo E. Scuseria. Elsevier,  1079-1097 (2005).

121. A. Vela, M. A. Méndez-Rojas and G. Merino. Theoretical design of electronically stabilized molecules containing planar tetracoordinate Carbons. Theoretical and Computational Chemistry Series; Vol. 19: Theoretical Aspects of Chemical Reactivity, Elsevier, Netherlands; Chapter 12, 251-267 (2006).

122. J. L. Gázquez, J. Garza, R. Vargas and A. Vela. An exchange-correlation potential with built in discontinuity and correct long range behavior. AIP Conference Proceedings 979 (Recent Developments in Physical Chemistry) 11-20 (2008).

123. G. Ramos-Sánchez, R. Grande-Atzatzi, O. Solorza-Feria and A. Vela La Química Computacional en el desarrollo de celdas de combustible. Capítulo 14 del libro “Energías Renovables Biológicas–Hidrógeno-Pilas de Combustible-II”, Editors: Elvira Ríos-Leal, Omar Solorza-Feria, Héctor M. Poggi-Varaldo; ICyTDF, 208-223 (2010).

124. J. L. Gázquez, J. M. del Campo, S. B. Trickey, R. J. Alvarez-Mendez and A. Vela. Analysis of Generalized Gradient Approximation for Exchange Energy. Chapter 14 of the book “Concepts and Methods in Modern Theoretical Chemistry, Volume 1: Electronic Structure and Reactivity”, Editors: Swapan K. Ghosh, Pratim K. Chattaraj; Taylor & Francis, 295-311 (2013).

2.12. c Scientific diffusion. 125. A. Vela and A. Garritz. Examen preliminar del curso de Química II. Educación Química 1, 38 (1990).

126. R. Contreras, A. Flores, B. Gordillo, M. J. Rosales, A. Vela and M. A. Paz. La química en el siglo XX. Avance y Perspectiva 18, 291 (1999).

127. J. L. Gázquez, M. Galván and A. Vela. Química Teórica.
Capítulo en la Enciclopedia COSMOS. La Enciclopedia de las Ciencias y la Tecnología en México. UAM-Iztapalapa, ICyTDF y Conacyt, 179 (2010).

128. A. Vela En recuerdo de Andoni Garritz Boletín de la Sociedad Química de México 9, 4-6 (2015).

Miembros Actuales

Estudiantes de Doctorado

Albavera Mata Ángel Martín
Ángel Ulises Orozco 

Alvarez de los Monteros Rodrigo
 Raúl Quintero
Arcos López Trinidad de la Paz Rosas Trigueros Jorge Luis

Postdoctorados


Gómez Carlos Z. 
Pacheco Juan C.

Nochebuena Jorge    

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  González Zamudio Anuar

Verano de Investigación AMC
Julio-Agosto 2016
FQ-UNAM 

Antiguos Miembros 

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  • Garza Jorge
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Postdoctorados

  • Gómez Carlos Z.
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  • Nochebuena Jorge

Visitantes

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  • Dr. Sida Marca
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  • Claudio Zicobich