Publications 

  1. V. Macaluso, D. Scuderi, M. E. Crestoni, S. Fornarini, D. Corinti, E. Dalloz, E. Martinez-Nunez, W. L. Hase, R. Spezia
    L-cysteine modified by S-sulfation: consequence on fragmentation processes elucidated by tandem mass spectrometry and chemical dynamics simulations
    (submitted)
  2. S. Kopec, E. Martinez-Nunez, J. Soto, and D. Pelaez
    An automated procedure for the computation of stationary points on intermolecular potential energy surfaces
    (submitted)
  3. S. A. Vázquez, X.L. Otero, E. Martinez-Nunez
    A Trajectory-based method to explore reaction mechanisms
    MOLECULES 2018, 23, 3156
  4. D. Ferro-Costas, E. Martinez-Nunez, J. Rodriguez-Otero, E. Cabaleiro-Lago, C. M. Estevez, B. Fernandez, A. Fernandez-Ramos, S.A. Vazquez
    The influence of multiple conformations and paths on rate constants and product branching ratios. Thermal decomposition of 1-propanol radicals
    JOURNAL OF PHYSICAL CHEMISTRY A 2018, 122, 4790-4800
  5. A. Rodriguez, R. Rodriguez-Fernandez, S.A. Vazquez, G.L. Barnes, J.J.P. Stewart, E Martínez-Nuñez
    tsscds2018: a code for automated discovery of chemical reaction mechanisms and solving the kinetics
    JOURNAL OF COMPUTATIONAL CHEMISTRY 2018, 39, 1922-1930
  6. J. Espinosa-Garcia, E. Martinez-Nunez, C. Rangel
    Quasi-classical trayectory dynamics study of the Cl+C2H6->HCl+C2H5 reaction. Comparison with experiment
    JOURNAL OF PHYSICAL CHEMISTRY A 2018, 122, 2626-2633
  7. W. Siebrand, Z. Smedarchina, D. Ferro-Costas, E. Martínez-Núñez and A. Fernández-Ramos
    Reply to the Comment on “Methanol dimer formation drastically enhances hydrogen abstraction from methanol by OH at low temperature” by W. Siebrand, Z. Smedarchina, E. Martínez-Núñez and A. Fernández-Ramos, Phys. Chem. Chem. Phys., 2016, 18, 22712
    PHYSICAL CHEMISTRY AND CHEMICAL PHYSICS 2018, 20, 8355-8357 
  8. M. J. Wilhelm, E Martínez-Núñez, J. González-Vázquez, S. A. Vázquez, J. M. Smith, H.-L. Dai
    “Is Photolytic Production a Viable Source of HCN and HNC in Astrophysical Environments? A Laboratory-based Feasibility Study of Methyl Cyanoformate”
    THE ASTROPHYSICAL JOURNAL, 2017, 849,15
  9. R Spezia, E Martínez-Nuñez, S Vazquez, WL Hase
    Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces 
  10. J. A. Varela, S. A. Vázquez, E Martínez-Núñez
    An automated Method to Find Reaction Mechanisms and Solve the Kinetics in Organometallic Catalysis
    CHEMICAL SCIENCE 2017, 8, 3843-3851
  11. Roberto Rodríguez-Fernández, Francisco B. Pereira, Jorge M. C. Marques, Emilio Martínez-Núñez and Saulo A. Vázquez
    GAFit: a general-purpose, user-friendly program for fitting potential energy surfaces based on genetic algorithms
    COMPUTER PHYSICS COMMUNICATIONS 2017, 217, 89-98
  12. Ana M González Noya, Maria J Romero, Vanesa Suárez, Sandra Fernández-Fariña, Marcelino Maneiro, Emilio Martinez-Nuñez, Guillermo Zaragoza and Rosa Pedrido
    Effect of the metal ion on the enantioselectivity and linkage isomerization of thiosemicarbazone helicates
    CHEMISTRY A EUROPEAN JOURNAL 2017, 23, 4884-4892
  13. W. Siebrand, Z. Smedarchina, E. Martínez-Núñez, A. Fernández-Ramos
    Methanol dimer formation drastically enhances hydrogen abstraction from methanol by OH at low temperature
    PHYSICAL CHEMISTRY AND CHEMICAL PHYSICS 2016, 18, 22712-22718
  14. E. Rossich-Molina, J.-Y. Salpin, R. Spezia, E. Martínez-Núñez
    “On the gas phase fragmentation of protonated uracil: a statistical perspective”
    PHYSICAL CHEMISTRY AND CHEMICAL PHYSICS 2016, 18, 14980-14990
  15. R. Pérez-Soto, S.A. Vázquez, E. Martínez-Núñez
    Photodissociation of acryloyl chloride at 193 nm: interpretation of the product energy distributions, and new elimination pathways
    PHYSICAL CHEMISTRY AND CHEMICAL PHYSICS 2016, 18, 5019-5026
  16. F. Cambeiro, E Martínez-Núñez, J. A. Varela, and C. Saa
    “DFT and Kinetic Monte Carlo Study of TMS-Substituted Ruthenium Vinyl Carbenes: Key Intermediates for Stereoselective Cyclizations”
    ACS CATALYSIS 2015, 5, 6255-6262
  17. E. Martínez-Núñez
    “An Automated transition state search using classical trajectories initialized at multiple minima”
    PHYSICAL CHEMISTRY AND CHEMICAL PHYSICS 2015, 17, 14912-14921
  18. Saulo A. Vázquez and E. Martínez-Núñez
    “HCN elimination from vinyl cyanide: Product energy partitioning, the role of hydrogen-deuterium exchange reactions and a new pathway”
    PHYSICAL CHEMISTRY AND CHEMICAL PHYSICS 2015, 17, 6948-6955
  19. E. Martínez-Núñez
    “An Automated Method to Find Transition States Using Accelerated Dynamics Simulations”
    JOURNAL OF COMPUTATIONAL CHEMISTRY 2015, 36, 222-234
  20. J. Booth, S. Vázquez, E. Martínez-Núñez, A. Marks, J. Rodgers, D.R. Glowacki, and D. V. Shalashilin
    “Recent applications of Boxed Molecular Dynamics: a simple multiscale technique for atomistic simulations”
    PHYLOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A 2014, 372, 20130384
  21. JJ Nogueira, Y Wang, F Martín, M Alcamí, DR. Glowacki, DV. Shalashilin, E Paci, A Fernández-Ramos, WL. Hase, E Martínez-Núñez, and Saulo A. Vázquez,
    “Unraveling the Factors that Control Soft Landing of Small Silyl Ions on Fluorinated Self-Assembled Monolayers”
    JOURNAL OF PHYSICAL CHEMISTRY C 2014, 118, 10159-10169
  22. J. J. Nogueira, W. L. Hase and E. Martínez-Núñez
    “Understanding Energy Transfer in Gas-Surface Collisions from Gas-Phase Models”
    JOURNAL OF PHYSICAL CHEMISTRY C 2014, 118, 2609 - 2621
  23. R. Rodríguez-Fernández, S. A. Vázquez and E. Martínez-Núñez
    “Collision-induced dissociation mechanisms of [Li(uracil)]+”
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS 2013, 15, 7628 - 7637
  24. M. Monge-Palacios, J. J. Nogueira and E. Martínez-Núñez
    “Energy Transfer and Thermal Accommodation in Collisions of Ozone with a Perfluorinated Self-Assembled Monolayer”
    JOURNAL OF PHYSICAL CHEMISTRY C 2012, 116, 25454-25464
  25. T. Cusati, G. Granucci, E. Martínez-Núñez, F. Martini, M. Persico and S. Vázquez
    “Semiempirical Hamiltonian for Simulation of Azobenzene Photochemistry”
    JOURNAL OF PHYSICAL CHEMISTRY A 2012, 116, 98-110
  26. J. J. Nogueira, A. Sanchez-Coronilla, J. M. C. Marques, W. L. Hase, E. Martínez-Núñez and S.A. Vázquez
    “Intermolecular potentials for simulations of collisions of SiNCS+ and (CH3)2SiNCS+ ions with fluorinated self-assembled monolayers”
    CHEMICAL PHYSICS 2012, 399, 193–204
  27. J. J. Nogueira, Z Homayoon, S.A. Vázquez and E. Martínez-Núñez
    “Chemical dynamics study of NO scattering from a perfluorinated self-assembled monolayer”
    JOURNAL OF PHYSICAL CHEMISTRY C, 2011, 115, 23817-23830
  28. Z. Homayoon, S. A. Vazquez, R. Rodríguez-Fernández and Emilio Martínez-Núñez
    “Ab Initio and RRKM Study of the HCN/HNC Elimination Channels from Vinyl Cyanide”
    JOURNAL OF PHYSICAL CHEMISTRY A, 2011, 115, 979-985
  29. J. J. Nogueira, S. A. Vazquez, U. Lourderaj, W.L. Hase and Emilio Martínez-Núñez
    “Chemical Dynamics Simulations of CO2 in the Ground and First Excited Bend States Colliding with a Perfluorinated Self-Assembled Monolayer”
    JOURNAL OF PHYSICAL CHEMISTRY C, 2010, 114, 18455-18464
  30. E. Martínez-Núñez, C.L. Whalley, D. Shalashilin D, JMC Plane
    “Dynamics of Mg+ + H2O + He: Capture, Collisional Stabilization and Collision-Induced Dissociation“
    JOURNAL OF PHYSICAL CHEMISTRY A, 2010, 114, 6472-6479
  31. Juan Nogueira, Emilio Martínez-Núñez, and Saulo A. Vázquez
    “Improved United-Atom models for perfluorinated self-assembled monolayers”
    JOURNAL OF PHYSICAL CHEMISTRY C, 2009, 113, 3300-3312
  32. Juan Nogueira, Saulo Vazquez, Oleg Mazyar, William Hase, Bradford Perkins, David Nesbitt and Emilio Martínez-Núñez
    “Dynamics of CO2 scattering off a perfluorinated self-assembled monolayer. Influence of the incident collision energy, mass effects, and use of different surface models”
    JOURNAL OF PHYSICAL CHEMISTRY A, 2009, 113, 3850-3865
    (George C. Schatz Festschrift)
  33. David R. Glowacki, Stewart K. Reed, Michael J. Pilling, Dmitrii V. Shalashilin, and Emilio Martínez-Núñez
    “Classical, Quantum and Statistical Simulations of Vibrationally Excited HOSO2: IVR, Dissociation, and Implications for OH + SO2 Kinetics at High Pressures”
    PHYSICAL CHEMISTRY AND CHEMICAL PHYSICS, 2009, 11, 963-974
  34. C.-H. Chang, Y.-H. Huang, S.-Y. Liu, Y.-P. Lee, M. Pombar-Perez, E Martínez-Núñez, and S. A. Vázquez
    “Internal energy of HCl upon photolysis of 2-chloropopene at 193 nm inestigated with time-resolved Fourier-transform spectroscopy and quasiclassical trajectories”
    JOURNAL OF CHEMICAL PHYSICS 2008, 129, 224301
  35. Li Yang, Oleg A. Mazyar, U. Lourderaj, Jiangping Wang, Mary T. Rodgers, Emilio Martínez-Núñez, Srirangam V. Addepalli, and William L. Hase
    “Chemical Dynamics Simulations of Energy Transfer in Collisions of Protonated Peptide Ions with a Perfluorinated Alkylthiol Self-Assembled Monolayer Surface”
    JOURNAL OF PHYSICAL CHEMISTRY C 2008, 112, 9377-9386
  36. Vazquez SA, Martinez-Nuñez E
    “Translational energy distributions in the photodissociation of fluorobenzene”
    CHEMICAL PHYSICS 2008, 349, 219-255
    (Special Issue for Hans Lischka's 65 birthday)
  37. Vazquez SA, Morris JR, Rahaman A, Mazyar OA, Vayner G, Addepalli SV, Hase WL., Martinez-Nuñez E
    “Inelastic Scattering dynamics of Ar from a fluorinated self-assembled monolayer surface”
    JOURNAL OF PHYSICAL CHEMISTRY A 2007, 111, 12785-12794
    (Giacinto Scoles Festschrift)
  38. Lourderaaj U, Martinez-Nuñez E, Hase WL
    “Representing and selecting vibrational angular momentum states for quasiclassical trajectory chemical dynamics simulations”
    JOURNAL OF PHYSICAL CHEMISTRY A 2007, 111, 10292-10301
    (Robert E. Wyatt Festschrift)
  39. Fernandez-Ramos A, Martinez-Nuñez E, Vazquez SA, Rios MA, Estevez CM, Merchan M, Serrano-Andrés L.
    “Hydrogen transfer vs proton transfer in 7-hydroxy-quinoline·(NH3)3: A CASSCF/CASPT2 study”
    JOURNAL OF PHYSICAL CHEMISTRY A 2007, 111, 5907-591232.
  40. Martinez-Nuñez E, Rahaman A, Hase WL. “Chemical dynamics Simulations of CO2 scattering off a fluorinated self-assembled monolayer surface”
    JOURNAL OF PHYSICAL CHEMISTRY C 2007, 111, 354-364
  41. Tarrazo-Antelo T, Martinez-Nuñez E, Vazquez SA
    “Ab initio and RRKM study of the elimination of HF and HCl from chlorofluoroethylene”.
    CHEMICAL PHYSICS LETTERS 2007, 435, 176-181
  42. Mousavipour SH, Fernandez-Ramos A, Meana-Paneda R, Martinez-Nuñez E, Vázquez SA, Rios MA
    “Direct-dynamics VTST study of the [1,7] hydrogen shift in 7-methylocta-1,3(Z),5(Z)-triene. A model system for the hydrogen transfer reaction in previtamin D-3”
    JOURNAL OF PHYSICAL CHEMISTRY A 2007, 111, 719-725
  43. J. M. C. Marques, E. Martínez-Núñez, A. Fernández-Ramos, S. A. Vázquez
    “Trajectory dynamics study of collision-induced dissociation of the Ar+CH4 reaction at hyperthermal conditions: vibrational excitation and isotope substitution ”
    JOURNAL OF PHYSICAL CHEMISTRY A 2006, 110, 7113-7121
  44. E. Martínez-Núñez, D. Shalashilin
    “Acceleration of classical mechanics by phase space constraints”
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION 2006, 2, 912-919
  45. E. Martínez-Núñez, S. A. Vázquez
    Rotational distributions of HBr in the photodissociation of vinyl bromide at 193 nm: An investigation by direct quasiclassical trajectory calculations.
    CHEMICAL PHYSICS LETTERS 2006, 425, 22-27
  46. E. Martínez-Núñez, S. A. Vázquez, F. J. Aoiz, J. F. Castillo
    Quasiclassical trajectory study of the collision-induced dissociation dynamics of Ar+CH3SH+ using an ab initio interpolated potential energy surface
    JOURNAL OF PHYSICAL CHEMISTRY A 2006, 110, 1225-1231
    (William L Hase Festschrift)
  47. E. Martínez-Núñez, A. Fernández-Ramos, S. A. Vázquez, J. M. C. Marques, M. Xue, W. L. Hase
    Quasiclassical dynamics simulation of the collision-induced dissociation of Cr(CO)6+ with Xe
    JOURNAL OF CHEMICAL PHYSICS 2005, 123, 154311/1-15
  48. J. F. Castillo, F. J. Aoiz, L. Bañares, E. Martínez-Núñez, A. Fernández-Ramos, S. A. Vázquez
    Quasiclassical trajectory study of the F+CH4 reaction dynamics on a dual-level interpolated potential energy surface
    JOURNAL OF PHYSICAL CHEMISTRY A 2005, 123, 154311/1-154311/9
  49. E. Martínez-Núñez, S. A. Vázquez, G. Granucci, M. Persico, C. M. Estévez
    Photodissociation of formic acid: A trajectory surface hopping study
    CHEMICAL PHYSICS LETTERS 2005, 412, 35-40
  50. J. M. C. Marques, E. Martínez-Núñez, A. Fernández-Ramos, S. A. Vázquez
    Trajectory dynamics study of the Ar+CH4 dissociation reaction at high temperatures: the importance of zero-point-energy effects
    JOURNAL OF PHYSICAL CHEMISTRY A 2005, 109, 5415-5423
  51. I. Borges, A.B. Rocha, E. Martínez-Núñez, S. A. Vázquez
    Theoretical investigations on the vibronic coupling between the electronic states S0 and S1 of formic acid including the photodissociation at 248 nm
    CHEMICAL PHYSICS LETTERS 2005, 407, 166-170
  52. E. Martínez-Núñez, S. A. Vázquez, I. Borges, Jr, A. B. Rocha, J. F. Castillo and F. J. Aoiz
    “On the conformational memory of formic acid”
    JOURNAL OF PHYSICAL CHEMISTRY A 2005, 109, 2836−2839
  53. E. Martínez-Núñez and S. A. Vázquez
    “Quasiclassical trajectory calculations on the photodissociation of CF2CHCl at 193 nm: Product energy distributions for the HF and HCl eliminations”
    JOURNAL OF CHEMICAL PHYSICS 2005, 122, 104316 1-7
  54. E. Martínez-Núñez and S. A. Vázquez
    “Rovibrational distributions of HF in the photodissociation of vinyl fluoride at 193 nm: A direct MP2 quasiclassical trajectory study”
    JOURNAL OF CHEMICAL PHYSICS 2004, 121, 5179−5182
  55. E. Martínez-Núñez, S. A. Vázquez and J. M. C. Marques
    “Quasiclassical trajectory study of the collision-induced dissociation of CH3SH+ + Ar”
    JOURNAL OF CHEMICAL PHYSICS 2004, 121, 2571−2577
  56. J. González-Vázquez, E. Martínez-Núñez, S. A. Vázquez, J. Santamaría and L. Bañares
    “RRKM and direct MP2/6-31G(d,p) quasiclassical trajectory study of the H2 elimination in the photodissociation of vinyl chloride at 193 nm”
    CHEMICAL PHYSICS LETTERS 2004, 396, 442−447
  57. E. Martínez-Núñez, S. A. Vázquez, F. J. Aoiz, L. Bañares and J. F. Castillo
    “Further investigation of the HCl elimination in the photodissociation of vinyl chloride at 193 nm. A direct MP2/6-31G(d,p) trajectory study”
    CHEMICAL PHYSICS LETTERS 2004, 386, 225−232
  58. Z. Smedarchina, W. Siebrand, A. Fernández-Ramos y E. Martínez-Núñez,
    “New interpretation of ground- and excited-state tunneling splittings in 2-pyridone•2-hydroxypiridine”
    CHEMICAL PHYSICS LETTERS 2004, 386, 396−402
  59. E. Martínez-Núñez, A. Fernández-Ramos, M. N. D. S. Cordeiro, S. A. Vázquez, F. J. Aoiz y L. Bañares
    “A direct classical trajectory study of the acetone photodissociation on the triplet surface”
    JOURNAL OF CHEMICAL PHYSICS 2003, 119, 10618−10625
  60. E. Martínez-Núñez, A. Fernández-Ramos, S. A. Vázquez, F. J. Aoiz y L. Bañares
    “A direct classical trajectory study of HCl elimination from the 193 nm photodissociation of vinyl chloride”
    JOURNAL OF PHYSICAL CHEMISTRY A 2003, 107, 7611−7618
  61. M. N. D. S. Cordeiro, E. Martínez-Núñez, A. Fernández-Ramos y S. A. Vázquez
    “Direct dynamics study of the photodissociation of triplet propanal at threshold”
    CHEMICAL PHYSICS LETTERS 2003, 381, 37−44
  62. M. N. D. S. Cordeiro, E. Martínez-Núñez, A. Fernández-Ramos y S. A. Vázquez
    “A directy DFT dynamics study of the photodissociation of triplet acetaldehyde”
    CHEMICAL PHYSICS LETTERS 2003, 375, 591−597
  63. S. A. Vázquez, F. J. Aoiz, L. Bañares, J. Santamaría, E. Martínez-Núñez y A. Fernández-Ramos
    “Quasi-classical trajectory study of H2 elimination in the photodissociation of difluoroethylenes at 193 nm”
    JOURNAL OF CHEMICAL PHYSICS 2003, 118, 6941−6945
  64. A. Fernández-Ramos, E. Martínez-Núñez, J. M. C. Marques y S. A. Vázquez
    “Dynamics for the Cl + C2H6 abstraction reaction: Thermal rate constants and kinetic isotope effects”
    JOURNAL OF CHEMICAL PHYSICS 2003, 118, 6280−6287
  65. J. González-Vázquez, A. Fernández-Ramos, E. Martínez-Núñez y S. A. Vázquez
    “Dissociation of difluoroethylenes. I. Global potential energy surface, RRKM and VTST calculations”
    JOURNAL OF PHYSICAL CHEMISTRY A 2003, 107, 1389−1397
  66. J. González-Vázquez, E. Martínez-Núñez, A. Fernández-Ramos, y S. A. Vázquez
    “Dissociation of difluoroethylenes. II. Direct classical trajectory study of the HF elimination from 1,2-difluoroethylene”
    JOURNAL OF PHYSICAL CHEMISTRY A 2003, 107, 1398−1404
  67. E. Martínez-Núñez, A. Fernández-Ramos, A. Peña-Gallego y S. A. Vázquez
    “Product energy distributions from ethylene photodissociation at 193 nm: a DFT direct classical trajectory study
    CHEMICAL PHYSICS LETTERS 2003, 369, 1−7
  68. J. R. Flores, E. Martínez-Núñez, S. A. Vázquez y F. J. Gómez
    “A theoretical study of the dynamics of the S+cC3H reaction”
    JOURNAL OF PHYSICAL CHEMISTRY A 2002, 106, 8811−8819
  69. J. Rodríguez-Otero, E. Martínez-Núñez, A. Peña-Gallego y S. A. Vázquez
    “The role of aromaticity in the planarity of lumiflavin”
    JOURNAL OF ORGANIC CHEMISTRY 2002, 67, 6347−6352
  70. E. Martínez-Núñez, A. Fernández-Ramos, S. A. Vázquez y M. A. Ríos
    “Rate constants and kinetic isotope effects for Cl+CH4-->ClH+CH3. A comparison between LSC-IVR and statistical theories”
    CHEMICAL PHYSICS LETTERS 2002, 360, 59−64
  71. A. Peña-Gallego, E. Martínez-Núñez y S. A. Vázquez
    “Dissociation of ethylene and several deuterated derivatives at 157 and 193 nm by direct classical trajectories”
    CHEMICAL PHYSICS LETTERS 2002, 353, 418−425
  72. E. Martínez-Núñez, S. A. Vázquez y A. J. C. Varandas
    “Unimolecular reaction dynamics of HSO. Further analysis of the influence of different barrier samplings on the product energy distributions”
    PHYSICAL CHEMISTRY AND CHEMICAL PHYSICS 2002, 4, 279−287
  73. E. Martínez-Núñez y S. A. Vázquez
    “Dinámica de reacciones unimoleculares. Desviaciones del comportamiento estadístico”
    QUIMICA NOVA; 2002, 25; 579−588;
  74. E. Martínez-Núñez, I. Borges Jr. y S. A. Vázquez
    “Rate constants for the CH3O + NO → CH3ONO* reaction by classical trajectory and CVTST calculations”
    JOURNAL OF PHYSICAL ORGANIC CHEMISTRY; 2002, 15; 123−129;
  75. E. Martínez-Núñez, J. M. C. Marques y S. A. Vázquez
    “A direct dynamics study of the H2 elimination from 2,5-dihydrofuran”
    JOURNAL OF CHEMICAL PHYSICS; 2001, 115; 7872−7880;
  76. E. Martínez-Núñez, C. M. Estévez, J. R. Flores y S. A. Vázquez
    “Product energy distributions in the HF elimination from 1,1-difluoroetylene. A direct dynamics study”
    CHEMICAL PHYSICS LETTERS; 2001, 348; 81−88;
  77. A. Fernández-Ramos, E. Martínez-Núñez, Z. Smedarchina y S. A. Vázquez
    “Rate constants and isotope effects for the CH3 + H2 → CH4 + H reaction by an approximate semiclassical-initial value representation method”
    CHEMICAL PHYSICS LETTERS; 2001, 341; 351−357;
  78. E. Martínez-Núñez y A. J. C. Varandas
    “Single-valued potential energy surface for HSO: a distributed polynomial approach”
    JOURNAL OF PHYSICAL CHEMISTRY A; 2001, 105; 5923−5932;
  79. E. Martínez-Núñez y S. A. Vázquez
    “Ab initio calculations on the vinyl fluoride fragmentation reactions”
    STRUCTURAL CHEMISTRY; 2001, 12; 95−100;
  80. E. Martínez-Núñez y S. A. Vázquez
    “Anharmonic quasi-classical barrier sampling in trajectory calculations and their influence on the computed product energy distributions”
    JOURNAL OF PHYSICAL CHEMISTRY A; 2001, 105; 4808−4813;
  81. E. Martínez-Núñez, A. Peña-Gallego, y S. A. Vázquez
    “The unimolecular dissociation of the propionyl radical. A classical dynamics study”
    JOURNAL OF CHEMICAL PHYSICS; 2001, 114; 3546−3553;
  82. E. Martínez-Núñez y S. A. Vázquez
    “Three-center vs four-center HF elimination from vinyl fluoride. A classical dynamics study”
    CHEMICAL PHYSICS LETTERS; 2000, 332; 583−590;
  83. A. Peña-Gallego, E. Martínez-Núñez y S. A. Vázquez
    “Dynamics of the cis-trans isomerization and Cl−O dissociation of chlorine nitrite. A statistical and classical trajectory study”
    PHYSICAL CHEMISTRY AND CHEMICAL PHYSICS; 2000, 2; 5393−5299;
  84. E. Martínez-Núñez, A. Peña-Gallego, R. Rodríguez-Fernández y S. A. Vázquez
    “Direct dynamics simulation of mathanetiol decomposition”
    CHEMICAL PHYSICS LETTERS; 2000, 324; 88−94;
  85. E. Martínez-Núñez y S. Vázquez-Rodríguez
    “Ab initio and RRKM calculations on the dissociation of the propionyl radical”
    JOURNAL OF MOLECULAR STRUCTURE; 2000, 556; 123−129;.
    (Dedicated to Professor Lou Allinger)
  86. E. Martínez-Núñez y S. A. Vázquez
    “Rotational effects in the unimolecular dissociation of the acetyl radical”
    CHEMICAL PHYSICS LETTERS; 2000, 316; 471−476;
  87. E. Martínez-Núñez y S. A. Vázquez
    “Unimolecular decomposition of CH3SH+: an ab initio and RRKM study”
    JOURNAL OF MOLECULAR STRUCTURE (THEOCHEM); 2000, 505; 109−116;
  88. A. Fernández-Ramos, E. Cabaleiro-Lago, J. M. Hermida-Ramón, E. Martínez-Núñez y A. Peña-Gallego
    “DFT conformational study of cysteine in gas phase and aqueous solution”
    JOURNAL OF MOLECULAR STRUCTURE (THEOCHEM); 2000, 498; 191−200;
  89. E. M. Cabaleiro-Lago, J. M. Hermida-Ramón, A. Peña-Gallego, E. Martínez-Núñez y A. Fernández-Ramos
    “Intermolecular interactions and cooperative effects in acetonitrile clusters. An ab initio molecular orbital study”
    JOURNAL OF MOLECULAR STRUCTURE (THEOCHEM); 2000, 498; 21−28;
  90. J. M. Hermida-Ramón, A. Peña-Gallego, E. Martínez-Núñez, A. Fernández-Ramos y E. M. Cabaleiro-Lago
    “A Quantum chemical study of aniline/ammonia clusters. Thermodynamic properties and frequency analysis”
    JOURNAL OF MOLECULAR STRUCTURE (THEOCHEM); 2000, 497; 105−113;
  91. E. Martínez-Núñez y S. A. Vázquez
    “Further dynamical studies of the dissociation and elimination reactions of methyl nitrite”
    JOURNAL OF CHEMICAL PHYSICS; 1999, 111; 10501−10510;
  92. E. Martínez-Núñez y S. A. Vázquez
    “Classical dynamics study of the unimolecular decomposition of CH3SH+”
    JOURNAL OF PHYSICAL CHEMISTRY A; 1999, 103; 9783−9793;
  93. E. Martínez-Núñez y S. A. Vázquez
    “A statistical study of the methyl nitrite isomerization reaction. Inverse secondary isotope effects”
    CHEMICAL PHYSICS LETTERS; 1999, 310; 209−214;
  94. E. Martínez-Núñez, E. M. Cabaleiro-Lago, A. Fernández-Ramos, J. M. Hermida-Ramón y A. Peña-Gallego
    “A DFT study of a model compound of vitamin D”
    JOURNAL OF MOLECULAR STRUCTURE (THEOCHEM); 1999, 492; 143−150;
  95. A. Peña-Gallego, E. M. Cabaleiro-Lago, A. Fernández-Ramos, J. M. Hermida-Ramón y E. Martínez-Núñez
    “An ab initio study of a model compound of penicillins”
    JOURNAL OF MOLECULAR STRUCTURE (THEOCHEM); 1999, 491; 177−185;
  96. A. Peña-Gallego, E. Martínez-Núñez y S. A. Vázquez
    “Nonstatistical effects in the unimolecular dissociation of the acetyl radical”
    JOURNAL OF CHEMICAL PHYSICS; 1999, 110; 11323−11333;
  97. A. Peña-Gallego, E. Martínez-Núñez y S. A. Vázquez
    “Classical trajectory study of the cis-trans isomerization and F−O dissociation of FONO”
    JOURNAL OF PHYSICAL CHEMISTRY A; 1998, 102; 8708−8715;
  98. E. Martínez-Núñez y S. A. Vázquez
    “Dynamical study of the dissociation and elimination channels in the decomposition of methyl nitrite”
    JOURNAL OF CHEMICAL PHYSICS; 1998, 109; 8907−8919;
  99. A. Fernández-Ramos, E. Martínez-Núnez, M. A. Ríos, J. Rodríguez-Otero, S. A. Vázquez, y C. M. Estévez
    “Direct dynamics study of the dissociation and elimination channels in the thermal decomposition of methyl nitrite”
    JOURNAL OF AMERICAN CHEMICAL SOCIETY; 1998, 120; 7594−7601;
  100. E. Martínez-Núnez y S. A. Vázquez
    “Further studies of methyl nitrite cis-trans isomerization”
    JOURNAL OF CHEMICAL PHYSICS; 1997, 107; 5393−5405;
  101. E. Martínez-Núñez, S. A. Vázquez, y R. A. Mosquera
    “Conformational analysis of model compounds of Vitamin D by theoretical calculations”
    JOURNAL OF COMPUTATIONAL CHEMISTRY; 1997, 18; 1647−1655