escudo colombia
Mapa del sitio



  1. “Assessment of the Isodesmic Method in the Calculation of Standard Reduction Potential of Copper Complexes”. D. Chaparro, and J. Alí-Torres J. Mol. Model., 2017, 23 (283), 1-8.
  2. Fast and Accurate Prediction of Proton Affinities: Revisiting the Extended Koopmans’ Theorem for Protons”. L. Pedraza-Gonzalez, J. Charry, W. Quintero, J. Alí-Torres, and A. Reyes. Phys. Chem. Chem. Phys., 2017 (19), 25324-25333.
  3. Charry, J. Pedraza-González, L. & Reyes, A. J. Phys. Chem. 146, 214103 (2017).
  4. Moncada, F., Flores-Moreno, R. & Reyes, A. J Mol Model (2017) 23: 90.
  5. Laura Pedraza-González, Johan F. Galindo, Ronald González, and Andrés Reyes, Revisiting the Dielectric Constant Effect on the Nucleophile and Leaving Group of Prototypical Backside SN2 Reactions: A Reaction Force and Atomic Contribution Analysis. J. Phys. Chem. A., 2016,
  6. Yusuke Tsukamoto, Yasuhiro Ikabata, Jonathan Romero, Andrés Reyes and Hiromi Nakai, The divide-and-conquer second-order proton propagator method based on nuclear orbital plus molecular orbital theory for the efficient computation of proton binding energies. Phys. Chem. Chem. Phys., 2016, 18, 27422-27431
  7. Laura Pedraza-González, Jonathan Romero, Jorge Alí-Torresa and Andrés Reyes, Prediction of proton affinities of organic molecules using the any-particle molecular-orbital second-order proton propagator approach. Phys. Chem. Chem. Phys., 2016, 18, 27185-27189
  8. R. D. Guerrero, C. A. Arango, and A. Reyes, Analytical Optimal Pulse Shapes Obtained with the aid of Genetic Algorithms: Controlling the Photoisomerization Yield of Retinal. J. Chem. Phys, 145, 031101 (2016)
  9. Andrea Mirats, Jorge Alí-Torres, Luis Rodríguez-Santiago, and Mariona Sodupe, “Stability of transient Cu+-Aβ(1–16) species and influence of coordination and peptide configuration on superoxide formation”, Theor. Chem. Acc., 2016, 135(3), 1-9.
  10. Jorge Alí-Torres, Andrea Mirats, Jean-Didier Maréchal, Luis Rodríguez-Santiago and Mariona Sodupe, “Modeling Cu2+-Aβ Complexes from Computational Approaches”, AIP Advances, 2015, 5 (9), 092402.
  11. Andrea Mirats, Jorge Alí-Torres, Luis Rodríguez-Santiago, Mariona Sodupe and Giovanni La Penna, “Dioxygen Activation in the Cu-Amyloid β Complex”, Phys. Chem. Chem. Phys, 2015, 17, 27270-27274.
  12. Luis Rodríguez-Santiago, Jorge Alí-Torres, Pietro Vidossich, and Mariona Sodupe, “Coordination properties of a metal chelator clioquinol to Zn2+ studied by static DFT and ab initio molecular dynamics”, Phys. Chem. Chem. Phys, 2015, 17, 13582-13589.
  13. Cristina Rodríguez-Rodríguez, Maria Telpoukhovskaia, Jorge Alí-Torres, Luis Rodríguez-Santiago, Yasmina Manso, Gwedolyn Bailey, Juan Hidalgo, Mariona Sodupe, Chris Orvig, “Thioflavin-based molecular probes for application in Alzheimer's disease: from in silico to in vitro models”, Metallomics, 2015, 7, 83-92.
  14. R. D. Guerrero, C. A. Arango, A. Reyes, Analytical optimal pulse shapes obtained with the aid of genetic algorithms, J. Chem. Phys, J. Chem. Phys., 143, 124108 (2015)
  15. E. Posada, F. Moncada, A. Reyes. "Negative Muon Chemistry: The Quantum Muon Effect and the Finite Nuclear Mass Effect", J. Phys. Chem. A, 118 (40), pp 9491–9499 (2014)
  16. J. Romero, J. Charry, R. Flores-Moreno, M.T. do. N. Varella, and A. Reyes. "Calculation of positron binding energies using the generalized any particle propagator theory", J. Chem. Phys., 141, 114103 (2014)
  17. H. J. Bohórquez, A. Reyes. "The atomic Pauli energy grows exponentially with the electronic localization", Mol. Phys., 112, 416-421 (2014)
  18. R.D. Guerrero, C. Arango, A. Reyes,"Optimal control of wave-packets: a semiclassical approach", Mol. Phys., 112, 408-415 (2014)
  19. J. Charry, J. Romero, M.T. do N. Varella, A. Reyes. "Calculation of positron binding energies of amino acids with the any-particle molecular-orbital approach", Phys. Rev. A., 89, 052709 (2014)
  20. J. Romero, J. Charry, H. Nakai, A. Reyes. "Improving quasiparticle second order electron propagator calculations with the spin-component-scaled technique", Chem. Phys. Lett. 591, 82–87 (2014)
  21. R. Flores-Moreno, E. F. Posada, F. Moncada, J. Romero, J. Charry, M. A. Díaz-Tinoco, S. A. Gonzáles, N. F. Aguirre, A. Reyes, "LOWDIN: The Any Particle Molecular Orbital Code", Int. J. Quantum Chem., 114(1), 50-56 (2014)
  22. J. Romero, A. Restrepo, A. Reyes, "Solvent isotope effects on the hydration of alkaline cations: H/D secondary isotope effects on electrostatic interactions.", Mol. Phys. Let., 112(3-4), 518-525 2014
  23. R. Fernandez-Maestre, A. Reyes, H.H. Hill, Explaining the Drift Behavior of Caffeine and Glucosamine After Addition of Ethyl Lactate in the Buffer Gas of an Ion Mobility Spectrometer, Bull. Korean Chem. Soc., 35 1023 (2014).
  24. S. Pan, D. Moreno, J. L. Cabellos, J. Romero, A. Reyes, G. Merino, P. K. Chattaraj. "In Quest of Strong Be-Ng Bonds Among the Neutral Ng-Be Complexes", J. Phys. Chem. A., 118(2), 487-494 (2014)
  25. S. Pan, S. Jalife, J. Romero, A. Reyes, G. Merino, and P. K. Chattaraj. "Attractive Xe-Li interaction in Li-decorated clusters", Comp. Theor. Chem, 1021, 62-69 (2013)
  26. N.F. Aguirre, E.F. Posada, P. Villareal, G. Delgado-Barrio, M. Biczysko, A. Mitrushchenkov, A. Reyes, M.P. de Lara-Castells, "Including nuclear quantum effects into highly correlated electronic structure calculations", J. Chem. Phys., 138, 184113 (2013)
  27. A. Reyes, P. A. Cuervo, F. Orozco, R. Abonia, M. Duque-Norena, P. Perez, E. Chamorro. "Theoretical investigation of the selectivity in intramolecular cyclizations of some 2'-aminochalcones to dihydroquinolin-8-ones and indolin-3-ones", J. Mol. Model., 19(9), 3611-3618(2013)
  28. M. Díaz-Tinoco, J. Romero, J. V. Ortiz, A. Reyes, R. Flores-Moreno. "A generalized any particle propagator theory: prediction of proton affinities and acidity properties with the proton propagator"., J. Chem. Phys. 138, 194108 (2013)
  29. F. S. Moncada, S. D. Cruz, A. Reyes, "Electronic properties of atoms and molecules containing one and two negative muons", Chem. Phys. Lett., 570, 16 (2013)
  30. J. Gonzalez, E. Florez, J. Romero, A. Reyes, A. Restrepo, "Microsolvation of Mg2+, Ca2+: strong influence of formal charges in hydrogen bonding networks", J. Mol. Model., 19(4), 1763 (2013)
  31. K. Pineda-Urbina, R.D. Guerrero, A. Reyes, Z. Gomez-Sandoval, R. Flores-Moreno, "Shape entropy's response to molecular ionization", J. Mol. Model., 19(4), 1677 (2013)
  32. S. Pan, M. Contreras, J. Romero, A. Reyes, G. Merino, P. K. Chattaraj, "C5Li7+ and O2Li5+ as Noble Gas Trapping Agents", Chem. Eur. J. 19(7), 2322, (2013)
  33. F. Moncada, L.S. Uribe, J. Romero, A. Reyes, "Hydrogen Isotope Effects on Covalent and Noncovalent Interactions: the Case of Protonated Rare Gas Clusters", Int. J. Quantum Chem. 113(10), 1556, (2013)
  34. J. Romero, E. Posada, R. Flores-Moreno, A. Reyes, "A generalized any particle propagator theory: Assessment of nuclear quantum effects on electron propagator calculations", J. Chem. Phys., 137, 074105 (2012)
  35. F. S. Moncada, E. Posada, R. Flores, A. Reyes, "Non-Born-Oppenheimer Self-Consistent Field Calculations with Cubic Scaling", Chemical Physics. 400 103-107 (2012)
  36. F. Moncada, D. Cruz, A. Reyes, "Muonic alchemy: transmuting elements with the inclusion of negative muons", Chem. Phys. Letters. 539-540, 209-213 (2012)
  37. N. Nuñez, A. Reyes, R. Quevedo, "Hydrogen Bond Assisted Synthesis of Azacyclophanes from L-tyrosine Derivatives", Tetrahedron Lett. 53, 530 (2012)
  38. D. Moreno, S. A. González, A. Reyes, "Turning Symmetric an Asymmetric Hydrogen Bond with the Inclusion of Nuclear Quantum Effects", J. Chem. Phys., 134 024115 (2011)
  39. J. Romero, A. Reyes, J. David, and A. Restrepo, "Understanding Microsolvation of Li+:Structural and Energetical Analyses", Phys. Chem. Chem. Phys. 13, 15264 (2011)
  40. E. F. Posada, F. Moncada and A. Reyes, "Optimizacion del Paquete Computacional para el Cálculo de Estructura Nucleo-electronica APMO", Rev. Colomb. Quim. 40 35 (2011)
  41. S. A. González, A. Reyes, "Nuclear Quantum Effects on the He2H+ Complex With the Nuclear Molecular Orbital Approach", Int. J. Quant. Chem. 110 689 (2010)
  42. R. Quevedo, I. Ortiz and A. Reyes, "Synthesis and Conformational Analysis of Azacyclophanes from L-Tyrosine", Tetrahedron Lett. 51 1216 (2010)
  43. F. Moncada, S. A. González, A. Reyes, "First Principles Investigation of Hydrogen Isotope Effects in [XSO4−H−SO4X] (X = H,K) Complexes", Mol. Phys., 108 1545 (2010)
  44. D. V. Moreno, S. A. González and A. Reyes, ''Secondary Hydrogen Isotope Effects on the Structure and Stability of Cation-π Complexes (Cation = Li+, Na+, K+ and π= Acetylene, Ethylene, Benzene), J. Phys. Chem. A, 114 9231 (2010)
  45. J. Romero, A. Reyes and J. Wist, "Secondary Deuterium Isotope Effects on the Acidity of Glycine", Spectrochim. Acta. Part A, 77 845 (2010)
  46. A. Rivera, D. Moyano, M. Maldonado, J. Rios-Motta, A. Reyes, "FTIR and DFT Studies of the Proton Affnity of Small Aminal Cages", Spectrochim. Acta, Part A, 74 588 (2009)
  47. S. A. González, A. Reyes, "Implementación del método del gradiente analítico de la energía en al teoría del orbital molecular nuclear y electrónico", Rev. Colom. Quim. 38 109 (2009)
  48. N. Forero, S. A. Gonzalez, A. Reyes, "Estudio teórico del efecto isotópico de hidrógeno en el aducto borano-carbonilo", Rev. Colom. Quim. 38 135 (2009)
  49. I. Ortiz, S. A. González, A. Reyes, "Estudio del efecto de isótopo de hidrógeno en los complejos MH· · · HF (M: Li,Na)", Rev. Colom. Quim. 38 143 (2009)
  50. S. A. González, N. F. Aguirre, A. Reyes "APMO: A Computer Program Based on the Electronic and non-Electronic Molecular Orbital Theory for Studies of Nuclear Quantum Effects", Rev. Colomb. Quim. 37, 93 (2008)
  51. S. A. González, N. F. Aguirre, A. Reyes "Theoretical Investigation of Isotope Effects: The Any-Particle Molecular Orbital Code", Int. J. Quant. Chem. 108, 1742 (2008)
  52. G. A. Parada, D. Fernández, A. Reyes, M. F. Suárez and L. Fadini "Síntesis y estudio teórico DFT de compuestos de Ru(II) con ligantes ferrocenílicos para aplicaciones electroquímicas", Rev. Colomb. Quim. 36, 186 (2007)
  53. A. B. Pacheco, B. Thorndyke, A. Reyes, and D. A. Micha "Quantum Dynamics of an Excited Alkali Atom in a Noble Gas Cluster: Lithium Attached to a Helium Cluster", J. Chem. Phys. 127, 244504 (2007)
  54. A. B. Pacheco, A. Reyes, D. A. Micha. "First Principles Dynamics of Light Emission in Alkali Atom - Noble Gas Atom Collisions at 10keV", J. Chem. Phys. 125, 154313 (2006)
  55. A. B. Pacheco, A. Reyes, D. A. Micha. "First Principles Dynamics of Light Emission and Absorption during Alkali Atom - Noble Gas Atom Interactions", Phys. Rev. A. 74, 062714 (2006)

Universidad Nacional de Colombia
Unidad Camilo Torres - Bloque 9 Oficina 2B2
Calle 44 #45-67
Bogotá D.C. - Colombia