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Computational Chemistry Group

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Publications

  1. J. Largo-Cabrerizo, A. Largo-Cabrerizo, J. Nieto, Local mean values of the moments of r12 in two-electron atoms: linear correlation with nuclear charge, Journal of Molecular Structure (Theochem) 120, 63-66 (1985)
  2. J. Largo-Cabrerizo, A. Largo-Cabrerizo, J. Nieto, Local mean values of the moments of r12 in two-electron atoms: electron correlation, Journal of Molecular Structure (Theochem) 120, 67-72 (1985)
  3. A. Largo-Cabrerizo, J. Largo-Cabrerizo, The correlation effects at the local level. CI partitions, International Journal of Quantum Chemistry 30, 845-852 (1986)
  4. J.R. Flores, A. Largo-Cabrerizo, J. Largo-Cabrerizo, An ab initio study of the SiC2 protonation, Journal of Molecular Structure (Theochem) 148, 33-43 (1986)
  5. A. Largo-Cabrerizo, E. Clementi, The Hylleraas-CI integrals in molecular calculations. Two-electron integrals, Journal of Computational Chemistry 8, 1191-1198 (1987)
  6. A. Largo-Cabrerizo, C. Urdaneta, G.C. Lie, E. Clementi, The Hylleraas-CI integrals in molecular calculations. II Three- and four-electron integrals and test for two-electron many center integrals, International Journal of Quantum Chemistry S21, 677-692 (1987)
  7. J.R. Flores, A. Largo-Cabrerizo, J. Largo-Cabrerizo, An ab initio study of SiC2+, Chemical Physics Letters 140, 26-30 (1987)
  8. A. Largo-Cabrerizo, J. Largo-Cabrerizo, Correlation effects at the local level and CI partitions": 23S state of helium
  9. C. Urdaneta, A. Largo-Cabrerizo, J. Lievin, G.C. Lie, E. Clementi, Gaussian functions in the Hylleraas-CI calculations. I Ground state energies for H2, HeH+ and H3+
  10. A. Largo-Cabrerizo, J.R. Flores, An ab initio study of the Si2C protonation, Chemical Physics Letters 145, 128-133 (1988)
  11. A. Largo-Cabrerizo, An ab initio study of the Si3 protonation, Chemical Physics Letters 147, 79-83 (1988)
  12. A. Largo-Cabrerizo, J.R. Flores, A preliminary theoretical study of the SiC2H radical: implications in Astrophysics, Chemical Physics Letters 147, 90-94 (1988)
  13. A. Largo-Cabrerizo, A theoretical study of the SiCN radical, Chemical Physics Letters 147, 95-98 (1988)
  14. A. Largo-Cabrerizo, Interelectronic repulsion distribution functions in the ground state of helium: slow convergence of the CI wave functions, Journal of Physics B: Atomic and Molecular Physics 21, 2377-2387 (1988)
  15. A. Largo-Cabrerizo, C. Barrientos, A comparative theoretical study of the C2N+ and SiCN+ ions and their formation Processes, Chemical Physics Letters 148, 79-85 (1988)
  16. A. Largo, C. Barrientos, A theoretical study of the C2H, C2F and C2Cl radicals and their positive ions, Chemical Physics 138, 291-301 (1989)
  17. A. Largo-Cabrerizo, J.R. Flores, A theoretical study of protonation of triatomic silicon-carbon compounds, International Journal of Quantum Chemistry 36, 241-253 (1989)
  18. A. Largo-Cabrerizo, C. Barrientos, An ab initio study of the RBS+ cations (R=H,F,Cl), Journal of Molecular Structure (Theochem) 183, 183-189 (1989)
  19. A. Largo-Cabrerizo, C. Barrientos, Theoretical studies of potential astrophysical molecules. The ClCC and SC2H radicals, Chemical Physics Letters 155, 550-556 (1989)
  20. P. Redondo, J.R. Flores, J. Largo Cabrerizo, Multiple solutions of unrestricted Hartree-Fock equations: The SNH+ radical as an example, Journal of Computational Chemistry 10, 295-301 (1989)
  21. A. Largo-Cabrerizo, JR. Flores, Low-lying states of AlC2 and SiC2+ : competition between linear and cyclic configurations, Chemical Physics 140, 19-26 (1990)
  22. A. Largo, J.R. Flores, C. Barrientos, J.M. Ugalde, Theoretical studies of possible processes for the interstellar production of phosphorus compounds. Reaction of P+ with ammonia, Journal of Physical Chemistry 95, 170-175 (1991)
  23. P. Redondo, A. Largo, C. Barrientos, J.M. Ugalde, A theoretical study of the structures and stabilities of (H2PO)+ species and the proton affinities of HPO and POH, Journal of Physical Chemistry 95, 4318-4323 (1991)
  24. A. Largo, P. Redondo, C. Barrientos, J.M. Ugalde, Theoretical studies of possible processes for the interstellar production of phosphorus compounds. Reaction of P+ with water, Journal of Physical Chemistry 95, 5443-5445 (1991)
  25. A. Largo, J.R. Flores, C. Barrientos, J.M. Ugalde, Theoretical studies of possible processes for the interstellar production of phosphorus compounds. Reaction of P+ with methane, Journal of Physical Chemistry 95, 6553-6557 (1991)
  26. C. Barrientos, A. Largo, An ab initio study of C2S protonation, Chemical Physics Letters 184, 168-174 (1991)
  27. A. Largo, C. Barrientos, Theoretical studies of possible processes for the interstellar production of phosphorus compounds. Reaction of P+ with HCN and protonation of CNP compounds, Journal of Physical Chemistry, 95, 9864-9868 (1991)
  28. J.R. Flores, A. Largo, Theoretical study of the interactions of Be and Mg atoms with acetylene, Journal of Physical Chemistry, 95, 9278-9288 (1991)
  29. P. Redondo, A. Largo, Proton affinities of SNH and HSN. An ab initio study of the structures and stabilities of (H2NS)+, Journal of Molecular Structure (Theochem) 69, 261-273 (1991)
  30. P. Redondo, Y. Ellinger, G. Berthier, R. Cimiraglia, Molecular calcium in interstellar space and circumstellar envelopes? A possible candidate:CaC2, Astronomy & Astrophysics 247, L1-L4 (1991)
  31. C. Barrientos, A. Largo, A theoretical study of the structures and stabilities of (SC2H2)+ species. The reaction of S+ with acetylene, Journal of Physical Chemistry, 96, 5808-5814 (1992)
  32. J.R. Flores, A. Largo, A theoretical study of the BC2H2 and AlC2H2 isomers. The interactions of B and Al atoms with acetylene, Journal of Physical Chemistry, 96, 3015-3021 (1992)
  33. T.L. Sordo, C. Barrientos, J.A. Sordo, Basis sets, Structure, Interactions and Reactivity. Elsevier (editor: S. Fraga). Studies in Physical and Theoretical Chemistry, vol. 77 (A), 223-240 (1992)
  34. C. Barrientos, A. Largo, P. Redondo, F. Pauzat, Y. Ellinger, Theoretical study of a basic process in interstellar chlorine chemistry: reaction of C+ with HCl, Journal of Physical Chemistry 97,173-176 (1993)
  35. A. Largo, X. Lopez, C. Barrientos, P.Redondo, J.M. Ugalde, Theoretical study of possible processes for the interstellar production of phosphorus compounds. The reaction of P+ with SH2, Journal of Physical Chemistry 97, 1521-1525 (1993)
  36. X. Lopez, C. Sarasola, B. Lecea, A. Largo, C. Barrientos, J.M. Ugalde, Ab initio characterization of gaseous P2O2, Journal of Physical Chemistry 97, 4078-4079 (1993)
  37. C. Sarasola, X. Lopez, A. Arrieta, C. Barrientos, A. Largo, J.M. Ugalde, Ab initio characterization of novel gaseous (PO)2+ compounds, Journal of Physical Chemistry 97, 5860-5863 (1993)
  38. X. Lopez, J.M. Ugalde, F. P. Cossio, B. Lecea, A. Largo, C. Barrientos, Ab initio study of Phosphorus Ion Complexes of Ammonia and water, Journal of Physical Chemistry 97, 9337-9340 (1993)
  39. J.R. Flores, P. Redondo, Accurate second-order correlation energies for Mg and Ar, International Journal of Quantum Chemistry 45, 563-572 (1993)
  40. J.R. Flores, P. Redondo, Computation of second-order correlation energies using a finite element method for atoms with d electrons, Journal of Physical B: Atom Molecules Optical Physics 26, 2251-61 (1993)
  41. J.R. Flores, C. Barrientos, A. Largo, Reactions of CH3+ with second-row atoms: an ab initio study, Journal of Physical Chemistry 98, 1090-1099 (1994)
  42. X. Lopez, F. P. Cossio, J.M. Ugalde, C. Barrientos, A. Largo, Ab initio characterization of gaseous (CO2 P)+ species, Journal of Physical Chemistry 98, 2294-2297 (1994)
  43. X. Lopez, J.M. Ugalde, F. P. Cossio, A. Largo, C. Barrientos, Topological Analysis of the Charge Density for Phosphorus Ion-Molecule Complexes Bound to Water and Ammonia Molecules, Journal of Physical Chemistry 98, 3148-3153 (1994)
  44. A. Largo, C. Barrientos, Theoretical study of the structures and stabilities of (SiC2H2)+ species, The reaction of Si+ with acetylene, Journal of Physical Chemistry 98, 3978-3984 (1994)
  45. A. Largo, C. Barrientos, X. Lopez, J. M. Ugalde, Theoretical study of the C2P radical and (C2P)+ species, Journal of Physical Chemistry 98, 3985-3988 (1994)
  46. J.R. Flores, P. Redondo, High precision atomic computations from finite element techniques: second-order correlation energies for Be, Ca, Sr, Cd, Ba, and Hg, Journal of Computational Chemistry 15, 782-790 (1994)
  47. J.R. Flores, P. Redondo, A Theoretical study of the reaction of P+ with water: Potential energy surfaces and reaction dynamics, Chemical Physics Letters 230, 358-364 (1994)
  48. C. Barrientos, A. Largo, Ionization and protonation of (MgCN). An ab initio study of some Gas-Phase properties of the first magnesium compound in space, Journal of Molecular Structure (Theochem) 336, 29-37 (1995)
  49. A. Largo, C. Barrientos, X. Lopez, F. P. Cossío, J. M. Ugalde, Theoretical studies of possible processes for the interstelar production of phosphorus compounds. The reaction of P+ with acetylene, Journal of Physical Chemistry 99, 6432-6440 (1995)
  50. J.R. Flores, P. Redondo, A Theoretical study of the reaction of Si+ with ammonia, Chemical Physics Letters 240, 193-198 (1995)
  51. E. del Río, C. Barrientos, A. Largo, Theoretical study of the C3P radical and its cation, Journal of Physical Chemistry 100, 585-593 (1996)
  52. V. M. Rayon, C. Barrientos, A. Largo, Reaction of carbon atoms with H2Cl+: an ab initio study of a possible interstellar process, Journal of Molecular Structure (Theochem) 363, 319-331 (1996)
  53. A. Largo, C. Barrientos, Theoretical studies of simple organoboron compounds: structures and stabilities of BC2H4 isomers, Applied Organometallic Chemistry 10, 283-295 (1996)
  54. E. del Río, C. Barrientos, A. Largo, Theoretical sudies of possible processes for the interstellar production of phosphorus compounds: The reaction of P+ with C3H2, Journal of Physical Chemistry 100, 14643-14650 (1996)
  55. C. Barrientos, P. Redondo, A. Largo, Theoretical studies of interstellar molecules: structure and synthesis, Recent Research Developments in Physical Chemistry 1, 51-71 (1997)
  56. J.R. Flores, P. Redondo, A Theoretical study of the dynamics of the reaction of P+ with ammonia, Molecular Physics. 92, 743-755 (1997)
  57. V. M. Rayon, C. Barrientos, A. Largo, Theoretical study of possible interstellar processes for the production of C2Cl precursors, Journal of Molecular Structure (Theochem) 432, 75-88 (1998)
  58. P. Redondo, A. Sagüillo, A. Largo, Theoretical study of SiC3+, Journal of Physical Chemistry 102, 3953-3958 (1998)
  59. C. Barrientos, P. Redondo A. Largo, Theoretical study of the reaction of S+ with acetylene, Chemical Physics Letters, 306, 168-178 (1999)
  60. P. Redondo, E. Calleja, C. Barrientos, A. Largo, Theoretical study of the reaction of S+ with C3H2, Journal of Physical Chemistry A, 103, 9125-9131 (1999)
  61. P. Redondo, J. R. Redondo, C. Barrientos, A. Largo, Theoretical study of the C3Cl radical and its cation, Chemical Physics Letters, 315, 224-232 (1999)
  62. P. Redondo, A. Sagüillo, C. Barrientos, A. Largo, Theoretical study of the reaction of Si+ with C3H2, Journal of Physical Chemistry A, 103, 3310-3320 (1999)
  63. P. Redondo, J.R. Redondo, A. Largo, Structures and energies of the chlorine-substituted analogues of C3H2: an ab initio and density functional theory comparative study, Journal of Molecular Structure (Theochem) 505, 221-232 (2000)
  64. C. Barrientos, P. Redondo, A. Largo, Theoretical study of AlC3: linear or cyclic ground state?, Chemical Physics Letters, 320, 481-486 (2000)
  65. P. Redondo, M. J. Ruiz, R. Boronat, C. Barrientos, A. Largo, Theoretical study of the reaction of CN with C2H2+, Theoretical Chemistry Accounts, 104, 199-202 (2000)
  66. P. Redondo, J. R. Redondo, C. Barrientos, A. Largo, Theoretical study of the reaction of Cl+ with C3H2, Journal of Physical Chemistry A, 104, 9733-9739 (2000)
  67. C. Barrientos, P. Redondo, A. Largo, Reaction of C3H2+ with atomic nitrogen: a theoretical study, Journal of Physical Chemistry A, 104, 11541-11548 (2000)
  68. A. Largo, A. Cimas, P. Redondo, C. Barrientos, Theoretical study of CnCl, CnCl+, CnCl- (n=1-7) clusters, International Journal of Quantum Chemistry, 84, 127-135 (2001)
  69. P. Redondo, C. Barrientos, A. Largo, Structures and stabilities of MgC3 isomers: a theoretical study, Chemical Physics Letters 335, 64-70 (2001)
  70. Massimiliano Aschi, A. Largo, Computational study of the thermal reaction rate between S+(4S) and acetylene, Chemical Physics 265, 251-261 (2001)
  71. C. Barrientos, A. Cimas, A. Largo, Structure and stability of AlC2N isomers: a comparative ab initio and DFT study, Journal of Physical Chemistry A, 105, 6724-6728 (2001)
  72. P. Redondo, A. Largo, F. García, C. Barrientos, Theoretical study of AlC3+, International Journal of Quantum Chemistry, 84, 660-669 (2001)
  73. C. Barrientos, P. Redondo, A. Largo, Theoretical study of the structures and stabilities of NaC3 isomers, Chemical Physics Letters 343, 563-570 (2001)
  74. B. Menéndez, V.M. Rayon, J.A. Sordo, A. Cimas, C. Barrientos, A. Largo, The reactionof N(4S) with CH2F: a comparative ab initio and DFT study, Journal of Physical Chemistry A, 105, 9917-9925 (2001)
  75. C. Barrientos, P. Redondo, A. Largo, Ionization and protonation of MgC3: a theoretical study, International Journal of Quantum Chemistry, 86, 114-121 (2002)
  76. A. Largo, P. Redondo, C. Barrientos, L.M. Ziurys, Structures and stabilities of CaC3 isomers, Chemical Physics Letters, 355, 509-516 (2002)
  77. A. Largo, P. Redondo, C. Barrientos, Theoretical study of AlCn, AlCn+, AlCn- (n=1-7) clusters, Journal of Physical Chemistry A, 106, 4217-4225 (2002)
  78. J.R. Redondo, P. Redondo, A. Largo, Reaction of C3H2+ with atomic chlorine: a theoretical study, Journal of Physical Chemistry A, 106, 6346-6351 (2002)
  79. J.R. Redondo, P. Redondo, A. Largo, Structures and stabilities of C3Cl2 and C3Cl2+ isomers: a theoretical study, Journal of Molecular Structure (Theochem), 621, 59-73 (2003)
  80. M. Aschi, A. Largo, Reactivity of gaseous protonated ozone: a computational investigation on the carbon monoxide oxidation reaction, International Journal of Mass Spectrometry, 228, 613-627 (2003)
  81. A. Cimas, C. Barrientos, A. Largo, Structure and stability of BC2P isomers: a theoretical study, Journal of Molecular Structure (Theochem), 633, 57-65 (2003)
  82. A. Cimas, M. Aschi, C. Barrientos, V.M. Rayon, J.A. Sordo, A. Largo, Computational study on the kinetics of the reaction of N(4S) with CH2F, Chemical Physics Letters, 374, 594-600 (2003)
  83. P. Redondo, C. Barrientos, A. Largo, Ionization and protonation of NaC3: a theoretical study, J. Mol. Struct. (THEOCHEM), 630, 59-73 (2003)
  84. P. Redondo, C. Barrientos, A. Cimas, A. Largo, Theoretical study of MgCn, MgCn+, and MgCn- (n=1-7) open-chain clusters, Journal of Physical Chemistry A, 107, 4676-4682 (2003)
  85. J.R. Redondo, P. Redondo, A. Largo, Theoretical study of the reaction of HCl with C3H2+: a possible source of carbon-chlorine compounds in space, Journal of Physical Chemistry A, 107, 5844-5853 (2003)
  86. A. Largo, P. Redondo, C. Barrientos, Theoretical study of possible ion-molecule reactions leading to precursors of glycine in the interstellar medium, Int. J. Quantum Chem., 98, 355-360 (2004)
  87. P. Redondo, C. Barrientos, A. Cimas, A. Largo , Theoretical study of small MgCn, MgCn+, and MgCn- cyclic clusters, Journal of Physical Chemistry A, 107, 6317-6325 (2003)
  88. P. Redondo, C. Barrientos, A. Largo, Structures and stability of binary calcium-carbon compounds: a comparative ab initio and DFT study of CaC2, Chemical Physics Letters, 382, 150-159 (2003)
  89. P. Redondo, C. Barrientos, A. Largo, Theoretical study of the structures and stabilities of AlCn, AlCn+, and AlCn- (n=1-7) monocyclic clusters, Int. J. Quantum Chem., 96, 615-626 (2004)
  90. A. Largo, P. Redondo, C. Barrientos, Structure and stability of small NaCn, NaCn+, and NaCn- clusters: a theoretical study, Journal of Physical Chemistry A, 108, 212-224 (2004)
  91. A. Largo, P. Redondo, C. Barrientos, Structure and properties of the open-chain calcium-doped carbon clusters CaCn, CaCn+, and CaCn- (n=1-8), Journal of Physical Chemistry A, 108, 6421-6429 (2004)
  92. P. Redondo, C. Barrientos, A. Largo, Structures and stabilities of CaC3+ and CaC3H+ isomers, J. Mol. Struct. (THEOCHEM), 709, 143-155 (2004)
  93. A. Largo, P. Redondo, C. Barrientos, On the competition between linear and cyclic isomers in second-row dicarbides, Journal of the American Chemical Society, 126, 14611-14619 (2004)
  94. P. Redondo, C. Barrientos, A. Largo, Theoretical study of the structures and stabilities of small CaCn, CaCn+, and CaCn- (n=1-8) cyclic clusters, Journal of Physical Chemistry A, 108, 11132-11140 (2004)
  95. J.M. Mercero, J.M. Matxain, X. Lopez, D.M. York, A. Largo, L.A. Eriksson, J.M. Ugalde, Theoretical methods that help understanding the structure and reactivity of gas phase ions, Int. J. Mass Spectrom., 240, 37-99 (2005)
  96. A. Cimas, V.M. Rayon, M. Aschi, C. Barrientos, J.A. Sordo, A. Largo, A computational study of the reaction of ground-state nitrogen atoms with chloromethyl radicals, Journal of Physical Chemistry A, 109, 6540-6548 (2005)
  97. P. Redondo, C. Barrientos, A. Largo, Small carbon clusters doped with early transition metals: a theoretical study of ScCn, ScCn+, and ScCn- (n=1-8) open-chain clusters, Journal of Physical Chemistry A, 109, 8594-8603 (2005)
  98. A. Cimas, V.M. Rayon, M. Aschi, C. Barrientos, J.A. Sordo, A. Largo, A computational study of the reaction of N(2D) atoms with CH2F radicals: an example of a barrier-free reaction involving very high internal energies, Journal of Chemical Physics, 123, 114312 (11 páginas) (2005)
  99. P. Redondo, C. Barrientos y A. Largo, Small ScCn cyclic clusters: a density functional study of their structure and stability, Journal of Physical Chemistry A, 110, 4057-4064 (2006)
  100. A. Cimas, V.M. Rayon, C. Barrientos, M. Aschi, J.A. Sordo, A. Largo, A computational study of the reaction of N(2D) atoms with CH2Cl radicals, Chemical Physics Letters, 422, 276-281 (2006)
  101. V.M. Rayon, P. Redondo, C. Barrientos, A. Largo, Structure of binary titanium-carbon ions: a Theoretical study of TiC2+ and Ti2C4+, Chemical Physics Letters, 422, 289-293 (2006)
  102. A. Cimas, V.M. Rayon, M. Aschi, C. Barrientos, J.A. Sordo, A. Largo, On the reaction of ground-state nitrogen atoms with bromomethyl radicals: a computational study, International Journal of Mass Spectrometry, 249-250, 451-461 (2006)
  103. P. Redondo, C. Barrientos, A. Largo , Small carbon clusters doped with vanadium metal: a density functional study of VCn (n=1-8), Journal of Chemical Theory and Computation, 2, 885-893 (2006)
  104. V.M. Rayon, P. Redondo, C. Barrientos, A. Largo, Structure and bonding in first-row transition-metal dicarbides: are they related to the stability of met-cars, Chemistry: A European Journal, 12, 6963-6975 (2006)
  105. P. Redondo, C. Barrientos, A. Largo, Ionization potential and electron affinity of VCn (n=1-8) open-chain clusters: a theoretical study, Journal of Molecular Structure (Theochem), 769, 225-236 (2006)
  106. P. Redondo, F. Pauzat, Y. Ellinger, Theoretical survey of the NH + CH3 potential energy surface in relation to Titan atmospheric chemistry, Planetary and Space Science, 54, 181-187 (2006)
  107. A. Cimas, V.M. Rayon, C. Barrientos, M. Aschi, J.A. Sordo, A. Largo, Reaction of N(2D) atoms with bromomethyl radicals: a theoretical study, Chemical Physics, 328, 45-52 (2006)
  108. A. Cimas, A. Largo, The reaction of nitrogen atoms with methyl radicals: are spin-forbidden channels important?, Journal of Physical Chemistry A, 110, 10912-10920 (2006)
  109. L. Largo, P. Redondo, A. Cimas, V. M. Rayon y C. Barrientos, Structure of small TiCn clusters: A theoretical study, Chemical Physics 330, 431-440 (2006)
  110. C. Barrientos, P. Redondo, A. Largo, Structure and stability of small ZnCn clusters, Journal of Chemical Theory and Computation, 3, 657-664 (2007)
  111. P. Redondo, C. Barrientos, A. Largo, Structures and stabilities of non-linear VCn+/- (n=1-8) clusters, International Journal of Mass Spectrometry, 263, 101-112 (2007)
  112. V.M. Rayon, P. Redondo, H. Valdes, C. Barrientos, A. Largo, Cyanides and isocyanides of first-row transition metals: molecular structure, bonding, and isomerization barriers, Journal of Physical Chemistry A, 111, 6334-6344 (2007)
  113. V.M. Rayon, P. Redondo, C. Barrientos, A. Largo, Structure and bonding in first-row transition metal dicarbide cations MC2+, Journal of Physical Chemistry A, 111, 6345-6353 (2007)
  114. P. Redondo, V.M. Rayon, H. Valdes, C. Barrientos, A. Largo, A theoretical study of the [FeCN]+ system: cyanide-isocyanide competition and isomerization barrier, Chemical Physics Letters, 445, 22-27 (2007)
  115. C. Barrientos y J. A. Sordo, On the application of the counterpoise correction for basis set superposition error in geometry optimization calculations of molecular systems: some inconsistent results. Theoretical Chemistry Accounts, 118, 733-738 (2007)
  116. L. Largo, A. Cimas, P. Redondo, V. M. Rayon y C. Barrientos. Charged-titanium-doped carbon clusters: Structures and Energetics. International Journal of Mass Spectrometry, 266, 50-61 (2007)
  117. P. Redondo, C. Barrientos, A. Largo, Structures and stabilities of charged cobalt-doped carbon clusters, International Journal of Mass Spectrometry, 272, 187-198 (2008)
  118. V.M. Rayon, H. Valdes, N. Diaz, D. Suarez, Monoligand Zn(II) complexes: ab initio benchmark calculations and comparison with density functional theory methodologies. Journal of Chemical Theory and Computation,4, 243-256 (2008)
  119. P. Redondo, C. Barrientos, A. Largo, A density functional study of CoCn (n=1-8) clusters: structures and stabilities, International Journal of Quantum Chemistry, 108, 1684-1695 (2008)
  120. C. Barrientos, P. Redondo, A. Largo, Structural and electronic properties of ZnCn+/- clusters, International Journal of Mass Spectrometry, 273, 87-94 (2008)
  121. L. Largo, V.M. Rayon, C. Barrientos, P. Redondo, A. Largo, Gas-phase reaction of NH2+ with acetic acid: implications in Astrochemistry, Journal of Chemical Theory and Computation, 4, 2085-2093 (2008)
  122. L. Largo, C. Barrientos, P. Redondo, Small iron doped carbon clusters: a comparison with early and late first-row transition metal doped clusters, Journal of Chemical Physics, 130, 134304 (2009)
  123. V.M. Rayon, P. Redondo, H. Valdes, C. Barrientos, A. Largo, Polyisocyanides of titanium, Journal of Physical Chemistry A, 113, 1574-1577 (2009)
  124. L. Largo, V. M. Rayon, C. Barrientos, A. Largo, P. Redondo, Stability of protonated and ionized hydroxylamine in the interstellar medium, Chemical Physics Letters, 476, 174-177 (2009)
  125. V. M. Rayon, P. Redondo, C. Barrientos, A. Largo, Cyanide complexes of Ti(IV): A computational study, Journal of Chemical Physics, 131, 094507 (2009)
  126. A. Varela-Alvarez, V. M. Rayon, P. Redondo, C. Barrientos, J. A. Sordo, Gas-phase reaction between calcium monocation and fluoromethane: Analysis of the potential energy hypersurface and kinetics calculations, Journal of Chemical Physics, 131, 144309 (2009)
  127. P. Redondo, L. Largo, C. Barrientos, Charged FeCn clusters: a comparison with TMCn+/TMCn- (TM=Sc, Ti, V, Co, and Zn; n=1-8) systems, Chemical Physics, 364, 1-13 (2009)
  128. Rayon, V. M.; Barrientos, C.; Redondo, P.; Largo, A., A computational study of arsenic dicarbide (C2As) Chemical Physics Letters 2010, 485, 286-289.
  129. Largo, L.; Redondo, P.; Rayon, V. M.; Largo, A.; Barrientos, C., The reaction between NH3+ and CH3COOH: a possible process for the formation of glycine precursors in the interstellar medium, Astronomy & Astrophysics 2010, 516, A79.
  130. Largo, L.; Barrientos, C.; Rayon, V. M.; Largo, A.; Redondo, P., Could the reactions of formic acid with CH3NH2+/CH3NH3+ produce protonated glycine?, Internation Journal of Mass Spectrometry 2010, 295, 21-25.
  131. Rayon, V. M.; Redondo, P.; Barrientos, C.; Largo, A., Structure and bonding in third-row main group dicarbides C2X (X=K-Br) Journal of Chemical Physics 2010, 133, 124306.
  132. Redondo, P.; Barrientos, C.; Largo, A.; Rayon, V. M., Neutral cyanide complexes of iron: Structure and stability Chemical Physics Letters 2010, 500, 9-13.
  133. Varela-Alvarez, A.; Sordo, J. A.; Redondo, P.; Largo, A.; Barrientos, C.; Rayon, V. M., Theoretical study of the C-F bond activation in methyl fluoride by alkaline-earth metal monocations, Theoretical Chemistry Accounts, 2011, 128, 609-618.
  134. Barrientos, C.; Redondo, P.; Rayon, V. M.; Largo, A., Structure and stability of neutral cyanide complexes of copper and zinc, Chemical Physics Letters, 2011, 504, 125-129.
  135. Suarez, D.; Rayon, V. M.; Diaz, N.; Valdes, H.; Ab Initio Benchmark Calculations on Ca(II) Complexes and Assessment of Density Functional Theory Methodologies, Journal of Physical Chemistry A, 2011, 115, 11331-11343.
  136. Aguado, A.; Largo, A.; Vega, A.; Balbas, L. C.; On the electric dipole moments of small sodium clusters from different theoretical approaches, Chemical Physics, 2012, 399, 252-257.
  137. Barrientos, C.; Redondo, P.; Largo, L.; Rayon, V. M.; Largo, A. Gas-phase synthesis of precursors of interstellar glycine: a computational study of the reactions of acetic acid with hydroxilamine and its ionized and protonated derivatives, The Astrophysical Journal, 2012, 748, 99.
  138. Zalazar, M. F.; Rayon, V. M.; Largo, A.; On the Molecular Structure of Uranium Dicarbide: T-Shape versus Linear Isomers, Journal of Physical Chemistry A, 2012, 116, 2972-2977.
  139. Cimas, A.; Rayon, V. M.; Largo, A.; Computational Study of the Reaction of P+ with Acetylene: Does Spin-Crossing Play a Significant Role? Journal of Physical chemistry A, 2012, 116, 3014-3022.
  140. Villanueva, E. F.; Redondo, P.; Rayon, V. M.; Barrientos, C.; Largo, A.; Small carbides of third-row main group elements: structure and bonding in C3X compounds (X = K-Br), Physical Chemistry Chemical Physics, 2012, 14, 14923-14932.
  141. Barrientos, C.; Rayon, V. M.; Largo, A.; Sordo, J. A.; Redondo, P.; Kinetics Studies of the Reactions of Main Fourth-Period Monocations (Ga+, Ge+, As+, and Se+) with Methyl Fluoride, Journal of Physical Chemistry A, 2013, 117, 33, 7742-7753.
  142. Redondo, P.; Varela-Alvarez, A.; Rayon, V. M.; Largo, A.; Sordo, J. A.; Barrientos, C.; Reactivity of First-Row Transition Metal Monocations (Sc+, Ti+, V+, Zn+) with Methyl Fluoride: A Computational Study, Journal of Physical Chemistry A, 2013, 117, 2932-2943.
  143. Zalazar, M. F.; Rayon, V. M.; Largo, A.; Molecular structure of uranium carbides: Isomers of UC3; Journal of Chemical Physics, 2013, 138, 114307.
  144. Redondo, P.; Martinez, H.; Cimas, A.; Barrientos, C.; Largo, A.; Computational study of peptide bond formation in the gas phase through ion-molecule reaction, Physical Chemistry Chemical Physics, 2013, 15, 13005-13012.
  145. Barrientos, C.; Redondo, P.; Martinez, H.; Largo, A.; Computational prediction of the spectroscopic parameters of methanediol, an elusive molecule for interstellar detection, The Astrophysical Journal, 2014, 784, 132.
  146. Redondo, P.; Barrientos, C.; Largo, A.; Some insights into formamide formation through gas-phase reactions in the interstellar medium, The Astrophysical Journal, 2014, 780, 181.
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