PUBLICACIONES EN LIBROS (CAPÍTULOS)

1. Bernal-Uruchurtu, M. I.*; Torres, A. A.; Romero, F. A. B.; Hernández-Lamoneda, R. Towards an Accurate Model for Halogens in Aqueous Solutions. In Quantum Modeling of Complex Molecular Systems; Springer International Publishing, 2015; pp 253–274.

ARTÍCULOS EN REVISTAS INDEXADAS

2023

109. Alcaraz-Torres, A., Gamboa-Suárez, A., Hernández-Cobos, J., & Hernández-Lamoneda, R. (2023). Local structure of liquid oxygen up to supercritical conditions from ab initio pair potentials. Physical Review B, 107(13), 134304. DOI: 10.1103/PhysRevB.107.134304

2022

108. Ochoa-Resendiz, D.; Gamboa-Suárez, A.; Hernández-Lamoneda, R*. Halogen Bonding and Rotational Disorder in Chlorine Clathrate Hydrate Cages. J. Chem. Phys. 2022, 156 (12), 124302. DOI: 10.1063/5.0082604.

2021

107. Valentín-Rodríguez, M. A.; Bartolomei, M.; Hernández, M. I.; Campos-Martínez, J.; Hernández-Lamoneda, R. An Unrestricted Approach for the Accurate Calculation of the Intermolecular Potential of (O 2 ) 4 : Implications for the Solid Epsilon Phase. J. Chem. Phys. 2021, 154 (10), 104307 DOI: 10.1063/5.0038926

106. Bartolomei, M.*; Hernández, M. I.; Campos-Martínez, J.; Lamoneda, R. H.; Giorgi, G. Permeation of Chemisorbed Hydrogen through Graphene: A Flipping Mechanism Elucidated. Carbon N. Y. 2021 DOI: 10.1016/j.carbon.2021.02.056

105. Hong, Q.; Sun, Q.; Pirani, F.; Valentín-Rodríguez, M. A.; Hernández-Lamoneda, R.; Coletti, C.*; Hernández, M. I.; Bartolomei, M. Energy Exchange Rate Coefficients from Vibrational Inelastic O 2 (Σg−3) + O 2 (Σg−3) Collisions on a New Spin-Averaged Potential Energy Surface. J. Chem. Phys. 2021, 154 (6), 064304 DOI: 10.1063/5.0041244

2020

104. Bernal-Uruchurtu, M. I.*; Hernández-Lamoneda, R.* From Gas Phase to Condensed Phases: The Mutable Behavior of the Br2-Water Interaction. In Intra- and Intermolecular Interactions Between Non-covalently Bonded Species; Elsevier, 2021; pp 235–265. DOI: 10.1016/B978-0-12-817586-6.00007-4

103. Morera-Boado, C.; Gamboa-Suárez, A.; Bernal-Uruchurtu, M. I*.; Hernandez-Lamoneda, R.* Density Functional Study on the Fundamental and Valence Excited States of Dibromine in T , P , and H Clathrate Cages. J. Phys. Chem. A 2020, acs.jpca.0c05360 DOI: 10.1021/acs.jpca.0c05360

102. Valentín-Rodríguez, M. A., Bartolomei, M., Hernández, M. I., Campos-Martínez, J., & Hernández-Lamoneda, R.* (2020). An unrestricted approach for the accurate calculation of the interaction potentials of open-shell monomers: The case of O 2 –O 2. The Journal of Chemical Physics, 152(18), 184304. https://doi.org/10.1063/5.0005171

2019

101. Cuautli, C.; Hernández-Lamoneda, R.* Halogen Bonding and Cooperative Effects in Chlorine Clathrate: Ab Initio Periodic Study. J. Phys. Chem. C 2019, acs.jpcc.9b03268 DOI: 10.1021/acs.jpcc.9b03268

100. Bartolomei, M.*; Hernández, M. I.; Campos-Martínez, J.; Hernández-Lamoneda, R. Graphene Multi-Protonation: A Cooperative Mechanism for Proton Permeation. Carbon N. Y. 2019, 144, 724–730 DOI: 10.1016/j.carbon.2018.12.086

2018

99. Guevara-Vela, J. M.; Ochoa-Resendiz, D.; Costales, A.; Hernández-Lamoneda, R.; Martín Pendás, Á.* Halogen Bonds in Clathrate Cages: A Real Space Perspective. ChemPhysChem 2018, 19 (19), 2512–2517. DOI: 10.1002/cphc.201800474

98. Ramírez-Solís, A.*; Ochoa-Calle, A. J.; Hernández-Lamoneda, R. Core Excitations of the Solid Oxygen ε Phase: Periodic Hybrid Density Functional Theory Studies with Localized Atomic Basis. Theor. Chem. Acc. 2018, 137 (3), 32. DOI: 10.1007/s00214-018-2213-4

2017

97. Batista-Romero, F. A.; Pajón-Suárez, P.; Roncero, O.; Hernández-Lamoneda, R.* Nature of the Guest-Host Interactions for Dibromine in the T, P, and H Clathrate Cages. J. Chem. Phys. 2017, 147 (15), 154301. DOI: 10.1063/1.4993465

96. Batista-Romero, F. A.; Gamboa-Suárez, A.; Hernández-Lamoneda, R.*; Janda, K. C. Nature of the Valence Excited States of Bromine in the T and P Clathrate Cages. J. Chem. Phys. 2017, 146 (14), 144311. DOI: 10.1063/1.4979909

95. Ramírez-Solís, A.*; Zicovich-Wilson, C. M.; Hernández-Lamoneda, R.; Ochoa-Calle, A. J. Antiferromagnetic vs. Non-Magnetic ε Phase of Solid Oxygen. Periodic Density Functional Theory Studies Using a Localized Atomic Basis Set and the Role of Exact Exchange. Phys. Chem. Chem. Phys. 2017, 19 (4), 2826–2833. DOI: 10.1039/C6CP07445F

2016

94. Pajón-Suárez, P.; Valentín-Rodríguez, M.; Hernández-Lamoneda*, R. The Interaction Potential of NO-H 2 in Ground and A Rydberg State. Chem. Phys. Lett. 2016, 658, 176–181. DOI: 10.1016/j.cplett.2016.06.042

93. Ochoa-Resendiz, D.; Batista-Romero, F. A.; Hernández-Lamoneda, R.* Communication: Evidence of Halogen Bonds in Clathrate Cages. J. Chem. Phys. 2016, 145 (16), 161104. DOI: 10.1063/1.4966644

2015

92. Batista-Romero, F. A.; Pajón-Suárez, P.; Bernal-Uruchurtu, M. I.; Hernández-Lamoneda, R.* Performance of Local Correlation Methods for Halogen Bonding: The Case of Br2–(H2O) N, N= 4, 5 Clusters and Br2@ 51262 Clathrate Cage. J. Chem. Phys. 2015, 143 (9), 94305

91. Xavier, F. G. D.; Hernández-Lamoneda, R.* Ab Initio Study of the O 4 H+ Novel Species: Spectroscopic Fingerprints to Aid Its Observation. Phys. Chem. Chem. Phys. 2015, 17 (24), 16023–16032. Online 

90. Bernal-Uruchurtu, M. I.*; Janda, K. C.; Hernández-Lamoneda, R. Motion of Br2 Molecules in Clathrate Cages. A Computational Study of the Dynamic Effects on Its Spectroscopic Behavior. J. Phys. Chem. A 2015, 119 (3), 452–459. DOI: 10.1021/jp5082092

89. Roncero, O.*; Aguado, A.; Batista-Romero, F. A.; Bernal-Uruchurtu, M. I.; Hernández-Lamoneda, R. Density-Difference-Driven Optimized Embedding Potential Method to Study the Spectroscopy of Br2 in Water Clusters. J. Chem. Theory Comput. 2015, 11 (3), 1155–1164. DOI: 10.1021/ct501140p

88. Ochoa-Calle, A. J.; Zicovich-Wilson, C. M.; Hernández-Lamoneda, R.; Ramírez-Solís, A.* Understanding the ε and ζ High-Pressure Solid Phases of Oxygen. Systematic Periodic Density Functional Theory Studies Using Localized Atomic Basis. J. Chem. Theory Comput. 2015, 11 (3), 1195–1205. DOI: 10.1021/acs.jctc.5b00017

87. Hormain, L.; Monnerville, M.*; Toubin, C.; Duflot, D.; Pouilly, B.; Briquez, S.; Bernal-Uruchurtu, M. I.; Hernández-Lamoneda, R. Ground State Analytical Ab Initio Intermolecular Potential for the Cl2-Water System. J. Chem. Phys. 2015, 142 (14), 144310. DOI: 10.1063/1.4917028

2014

86. Bartolomei, M.; Pérez-Ríos, J.; Carmona-Novillo, E.; Hernández, M. I.; Campos-Martínez, J.; Hernandez-Lamoneda, R.* Can Density Functional Theory Methods Be Used to Simulate The∊ Phase of Solid Oxygen? Chem. Phys. Lett. 2014, 592, 170–174. DOI: 10.1016/j.cplett.2013.12.015

85. Xavier, G. D.; Bernal-Uruchurtu, M. I.; Hernández-Lamoneda, R.* Communication: Ab Initio Study of O4H+: A Tracer Molecule in the Interstellar Medium? J. Chem. Phys. 2014, 141 (8), 81101. DOI: 10.1063/1.4894068

84. Xavier, G. D.; Bernal-Uruchurtu, M. I.; Hernández-Lamoneda, R.* Erratum:“ Communication: Ab Initio Study of O4H (+): A Tracer Molecule in the Interstellar medium?”[J. Chem. Phys. 141, 081101 (2014)]. J. Chem. Phys. 2014, 141 (10), 109901. DOI: 10.1063/1.4894068

83. Hô, M.; Hernández‐Lamoneda, R.* Corrigendum: Theoretical Study of the Agostic Bond in Me2Al (tBu2pz) 2Li (THF). Int. J. Quantum Chem. 2014, 114 (3), 239. DOI: 10.1002/qua.24294

2013

82. García-Revilla, M. A.*; Francisco, E.; Martin Pendas, A.; Recio, J. M.; Bartolomei, M.; Hernández, M. I.; Campos-Martínez, J.; Carmona-Novillo, E.; Hernández-Lamoneda, R. Chemical Interactions and Spin Structure in (O2) 4: Implications for the ε-O2 Phase. J. Chem. Theory Comput. 2013, 9 (5), 2179–2188. DOI: 10.1021/ct301070f

81. Borrell-Grueiro, O.; Márquez-Mijares, M.; Pajón-Suárez, P.; Hernández-Lamoneda, R.*; Rubayo-Soneira, J. Fragmentation Dynamics of NO–NO Dimer: A Quasiclassical Dynamics Study. Chem. Phys. Lett. 2013, 563, 20–24. DOI: 10.1016/j.cplett.2013.01.055

80. Hernández, M. I.*; Carmona-Novillo, E.; Bartolomei, M.; Campos-Martínez, J.; Hernández Lamoneda, R. Intermolecular Bonding in O 2-O 2: Evolution from the Gas to High Pressure Solid Phases. 2013.

79. Bartolomei, M.*; Carmona-Novillo, E.; Hernández, M. I.; Pérez-Ríos, J.; Campos-Martínez, J.; Hernández-Lamoneda, R. Erratum: Molecular Oxygen Tetramer (O 2) 4: Intermolecular Interactions and Implications for the ε Solid Phase [Phys. Rev. B 84, 092105 (2011)]. Phys. Rev. B 2013, 87 (17), 179906. DOI: 10.1103/PhysRevB.87.179906

78. Ochoa-Calle, A. J.; Hernández-Lamoneda, R.; Ramírez-Solís, A.* On the Stability of the Cuboid Singlet (S2) 4 Supermolecule: Benchmark Ab Initio Studies. J. Chem. Phys. 2013, 138 (9), 94317. DOI: 10.1063/1.4793310

2012

77. Carmona-Novillo, E.*; Bartolomei, M.; Hernández, M. I.; Campos-Martínez, J.; Hernández-Lamoneda, R. Ab Initio Rovibrational Structure of the Lowest Singlet State of O2-O2. J. Chem. Phys. 2012, 137 (11), 114304. DOI: 10.1063/1.4752741

76. Hernández, M. I.; Carmona-Novillo, E.; Bartolomei, M.*; Campos-Martínez, J.; Hernández Lamoneda, R.; Pirani, F. Theoretical Studies of Intermolecular Interactions: He-Water, Dioxygen Dimer, and Rare-Gas Coronene. 2012. Online

75. Hernández-Lamoneda, R.; Sanz-Sanz, C.; Roncero, O.; Pio, J. M.; Taylor, M. A.; Janda, K. C.* A Theoretical Study on Electronic Predissociation in the NeBr 2 van Der Waals Molecule. Chem. Phys. 2012, 399, 86–93. DOI: 10.1016/j.chemphys.2011.09.015

74. Hô, M.; Hernández‐Lamoneda, R.* Theoretical Study of the Agostic Bond in Me2Al (tBu2pz) 2Li (THF). Int. J. Quantum Chem. 2012, 112 (22), 3630–3636. DOI: 10.1002/qua.24294

73. Hernández, M. I.; Carmona-Novillo, E.; Pérez Ríos, J.; Bartolomei, M.; Campos-Martínez, J.; Hernández Lamoneda, R. Interactions in Oxygen: From the Gas to High Pressure Solid Phases. 2012. Online

72. Álvarez‐Idaboy, J. R.; Galván, M.; Vela, A.; Zicovich‐Wilson, C. M.; Hô, M.; Hernández‐Lamoneda, R. Theoretical Study of the Agostic Bond in Me 2Al(tBu2pz)2Li(THF), Int. J. Quantum Chem. 2012, 112 (22), 3630–3636. DOI: 10.1002/qua.24294

71. Bartolomei, M.; Hernández, M. I.; Carmona-Novillo, E.; Campos-Martínez, J.; Hernández Lamoneda, R. SEP Dímero de Oxígeno. 2012.

70. Hernández-Lamoneda, R.*; Pérez-Ríos, J.; Carmona-Novillo, E.; Bartolomei, M.; Campos-Martínez, J.; Hernández, M. I. Properties of the Molecular Oxygen Trimer from Pairwise Additive Interactions. Chem. Phys. 2012, 399, 80–85. DOI: 10.1016/j.chemphys.2011.06.033

2011 

69. Bartolomei, M.*; Carmona‐Novillo, E.; Hernández, M. I.; Campos‐Martínez, J.; Hernández‐Lamoneda, R. Long‐range Interaction for Dimers of Atmospheric Interest: Dispersion, Induction and Electrostatic Contributions for O2-O2, N2-N2 and O2-N2. J. Comput. Chem. 2011, 32 (2), 279–290. DOI: 10.1002/jcc.21619

68. Bartolomei, M.*; Carmona-Novillo, E.; Hernández, M. I.; Pérez-Ríos, J.; Campos-Martínez, J.; Hernández-Lamoneda, R. Molecular Oxygen Tetramer (O 2) 4: Intermolecular Interactions and Implications for the ε Solid Phase. Phys. Rev. B 2011, 84 (9), 92105. DOI: 10.1103/PhysRevB.84.092105 

67. Franklin-Mergarejo, R.; Rubayo-Soneira, J.; Halberstadt, N.*; Ayed, T.; Bernal-Uruchurtu, M. I.; Hernández-Lamoneda, R.; Janda, K. C. Large Shift and Small Broadening of Br2 Valence Band upon Dimer Formation with H2O: An Ab Initio Study. J. Phys. Chem. A 2011, 115 (23), 5983–5991 DOI: 10.1021/jp110389z

66. García-Revilla, M.; Bartolomei, M.*; Hernández, M. I.; Campos-Martínez, J.; Hernández-Lamoneda, R.; Contreras García, J.; Recio, J. M.; Francisco, E.; Martín Pendás, A. Chemical interactions on oxygen clusters: role of the electron correlation and implications on high pressure phases. 2011. DOI: 10261/88798

65. Bartolomei, M.*; Carmona-Novillo, E.; Hernández, M. I.; Pérez-Ríos, J.; Campos-Martínez, J.; Hernández-Lamoneda, R. Is the Bonding in the (O2) 4 Cluster Chemical or van Der Waals? Implications for the Epsilon Phase of Solid Oxygen. 2011. DOI: 10261/89745

64. Bartolomei, M.*; Carmona-Novillo, E.; Hernández, M. I.; Pérez-Ríos, J.; Campos-Martínez, J.; Hernández-Lamoneda, R. Theoretical Studies for the Oxygen Tetramer: Intermolecular Bonding and Implications for the Epsilon Solid Phase. 2011. DOI: 10261/90014

63. Bartolomei, M.*; Carmona-Novillo, E.; Hernández, M. I.; Peréz-Ríbs, J.; Campos-Martínez, J.; Hernández-Lamoneda, R. Molecular Oxygen Tetramer (O2) 4: Intermolecular Interactions and Implications for The€ Solid Phase (4 Pages) 092105. Phys. Rev. B-Condensed Matter 2011, 84 (9). DOI: 10.1103/PhysRevB.84.092105

62. Bartolomei, M.*; Carmona-Novillo, E.; Hernández, M. I.; Pérez-Ríos, J.; Campos-Martínez, J.; Hernández-Lamoneda, R. Sobre El Papel de Las Interacciones Intermoleculares En La Fase Epsilon Del Oxigeno Molecular 2011. DOI: 10261/89986

61. Pajón-Suárez, P.; Rubayo-Soneira, J.; Hernández-Lamoneda, R.* A New Ab Initio Potential Energy Surface for Studying Vibrational Relaxation in NO (v)+ NO Collisions. J. Phys. Chem. A 2011, 115 (13), 2892–2899. DOI: 10.1021/jp200199y

2010

60. Bartolomei, M.*; Carmona-Novillo, E.; Hernández, M. I.; Campos-Martínez, J.; Hernández-Lamoneda, R. Global Ab Initio Potential Energy Surfaces for the O2 (Σ3g−)+ O2 (Σ3g−) Interaction. J. Chem. Phys. 2010, 133 (12), 124311. DOI: 10.1063/1.3479395

59. Sanz-Sanz, C.*; Roncero, O.; Hernández-Lamoneda, R.; M Pio, J.; Taylor, M. A.; C Janda, K. Communications: A Model Study on the Electronic Predissociation of the NeBr2 van Der Waals Complex. 2010. DOI: 10.1063/1.3429940

58. Hernández, M. I.; Bartolomei, M.*; Carmona-Novillo, E.; Pérez Ríos, J.; Campos-Martínez, J.; Hernández-Lamoneda, R. Interactions between Open-Shell Diatoms: Buinding Potential Energy Surfaces, Bound States and Collision Dynamics. 2010. DOI: 10261/92186

57. Dayou, F.*; Hernández, M. I.; Campos-Martínez, J.; Hernández-Lamoneda, R. Nonadiabatic Couplings in the Collisional Removal of O2 (B Σ1g+, v) by O2. J. Chem. Phys. 2010, 132 (4), 44313. DOI: 10.1063/1.3297893 

56. Hernández, M. I.; Carmona-Novillo, E.; Bartolomei, M.*; Campos-Martínez, J.; Hernández-Lamoneda, R. New Ab Initio Potential Energy Surfaces for the Oxygen Dimer 2010. DOI: 10261/92417

55. Hernández, M. I.; Carmona-Novillo, E.; Bartolomei, M.*; Campos-Martínez, J.; Hernández-Lamoneda, R. New Global Ab Initio Potential Energy Surfaces for O2-O2 2010. DOI: 10261/92419

54. Dayou, F.; Hernández, M. I.; Campos-Martínez, J.; Hernández-Lamoneda, R. Nonadiabatic Dynamics in O2+ O2 Collisions 2010. DOI: 10261/92423

53. Hernández, M. I.; Carmona-Novillo, E.; Bartolomei, M.*; Campos-Martínez, J.; Hernández-Lamoneda, R. Global Ab Initio Potential Energy Surfaces and Rovibrational States of the Oxygen Dimer 2010. DOI: 10261/92162

2009

52. Bernal-Uruchurtu, M. I.*; Hernández-Lamoneda, R.; Janda, K. C. On the Unusual Properties of Halogen Bonds: A Detailed Ab Initio Study of X2−(H2O) 1− 5 Clusters (X= Cl and Br). J. Phys. Chem. A 2009, 113 (19), 5496–5505. DOI: 10.1021/jp900490p

51. Pérez-Ríos, J.; Bartolomei, M.; Campos-Martínez, J.; Hernández, M. I.*; Hernández-Lamoneda, R. Quantum-Mechanical Study of the Collision Dynamics of O2 (3Σg−)+ O2 (3Σg−) on a New Ab Initio Potential Energy Surface†. J. Phys. Chem. A 2009, 113 (52), 14952–14960. DOI: 10.1021/jp905045b

50. Bieler, C. R.*; Janda, K. C.; Hernández-Lamoneda, R.; Roncero, O. NeCl2 and ArCl2: Transition from Direct Vibrational Predissociation to Intramolecular Vibrational Relaxation and Electronic Nonadiabatic Effects†. J. Phys. Chem. A 2009, 114 (9), 3050–3059. DOI: 10.1021/jp906392m

49. Franklin-Mergarejo, R.; Rubayo-Soneira, J.; Halberstadt, N.*; Ayed, T.; Bernal Uruchurtu, M. I.; Hernández-Lamoneda, R.; Janda, K. C. An Ab Initio Calculation of the Valence Excitation Spectrum of H2O··· Cl2: Comparison to Condensed Phase Spectra†. J. Phys. Chem. A 2009, 113 (26), 7563–7569. DOI: 10.1021/jp901488x

48. Pajón-Suárez, P.; Rojas-Lorenzo, G. A.; Rubayo-Soneira, J.; Hernández-Lamoneda, R.; Larrégaray, P.* On the Local Relaxation of Solid Neon upon Rydberg Excitation of a NO Impurity: The Role of the NO (A)− Ne Interaction Potential and Zero-Point Quantum Delocalization†. J. Phys. Chem. A 2009, 113 (52), 14399–14406. DOI: 10.1021/jp903538f

47. Hernández, M. I.; Bartolomei, M.*; Carmona-Novillo, E.; Pérez Ríos, J.; Campos-Martínez, J.; Dayou, F.; Hernández-Lamoneda, R. Interactions, Bound States, and Collision Dynamics of O2+ O2: An Ab Initio Study. 2009. DOI: 10261/94231

46. Hernández, M. I.; Bartolomei, M.*; Carmona-Novillo, E.; Pérez Ríos, J.; Campos-Martínez, J.; Hernández-Lamoneda, R. Dimers of Open-Shell Oxygen Molecules: From Ab Initio Interaction Potentials to Comparison with Experiments 2009. DOI: 10261/93648

2008

45. Kłos, J.; Alexander, M. H.*; Hernández-Lamoneda, R.; Wright, T. G. Interaction of NO (A Σ2+) with Rare Gas Atoms: Potential Energy Surfaces and Spectroscopy. J. Chem. Phys. 2008, 129 (24), 244303. DOI: 10.1063/1.3040074

44. Bartolomei, M.*; Hernández, M. I.; Campos-Martínez, J.; Carmona-Novillo, E.; Hernández-Lamoneda, R. The Intermolecular Potentials of the O 2–O 2 Dimer: A Detailed Ab Initio Study of the Energy Splittings for the Three Lowest Multiplet States. Phys. Chem. Chem. Phys. 2008, 10 (35), 5374–5380. DOI: 10.1039/B803555E

43. Bartolomei, M.*; Carmona-Novillo, E.; Hernández, M. I.; Campos-Martínez, J.; Hernandez-Lamoneda, R. Accurate Ab Initio Intermolecular Potential Energy Surface for the Quintet State of the O2 (Σg− 3)–O2 (Σg− 3) Dimer. J. Chem. Phys. 2008, 128 (21), 214304. DOI: 10.1063/1.2929852

42. Hernández-Lamoneda, R.*; Uc Rosas, V. H.; Bernal Uruchurtu, M. I.; Halberstadt, N.; Janda, K. C. Two-Dimensional H2O-Cl2 and H2O-Br2 Potential Surfaces: An Ab Initio Study of Ground and Valence Excited Electronic States. J. Phys. Chem. A 2008, 112 (1), 89–96. DOI: 10.1021/jp077074i

41. Campos-Martínez, J.; Hernández, M. I.; Bartolomei, M.; Carmona-Novillo, E.; Hernández-Lamoneda, R.; Dayou, F. Interactions and Collision Dynamics in O2+ O2. In Frontiers in Quantum Systems in Chemistry and Physics; Springer Netherlands, 2008; pp 387–401

40. Ayed, T.; Hernández Lamoneda, R.*; Janda, K. C. Theoretical Study of the Potential Energy Surfaces of the Van Der Waals H2O-X2+ (X= Cl or Br) Complexes. J. Phys. Chem. A 2008, 112 (4), 722–727. DOI: 10.1021/jp709831q

2007

39. Caffarel, M.; Hernández-Lamoneda, R.; Scemama, A.; Ramírez-Solís, A.* Multireference Quantum Monte Carlo Study of the O 4 Molecule. Phys. Rev. Lett. 2007, 99 (15), 153001. DOI: 10.1103/PhysRevLett.99.153001

38. Ayles, V. L.; Plowright, R. J.; Watkins, M. J.; Wright, T. G.*; Kłos, J.; Alexander, M. H.; Pajon-Suárez, P.; Rubayo-Soneira, J.; Hernández-Lamoneda, R. The State of NO–Ne. Chem. Phys. Lett. 2007, 441 (4), 181–186. DOI: 10.1016/j.cplett.2007.05.019

37. Dayou, F.*; Hernández, M. I.; Campos-Martínez, J.; Hernández-Lamoneda, R. Spin-Orbit Coupling in O2 (v)+ O2 Collisions. II. Quantum Scattering Calculations on Dimer States Involving the XΣg− 3, aΔg1, and bΣg+ 1 States of O2. J. Chem. Phys. 2007, 126 (19), 194309. DOI: 10.1063/1.2734966

36. Ayles, V. L.; Plowright, R. J.; Watkins, M. J.; Wright, T. G.; Klos, J.; Alexander, M. H.; Pajón-Suarez, P.; Rubayo-Soneira, J. s; Hernández-Lamoneda, R. The Formula Not Shown State of NO-Ne. Chem. Phys. Lett. 2007, 441 (4), 181–186

2006

35. Cortés-Llamas, S.-Á.; Hernández-Lamoneda, R.; Velázquez-Carmona, M.-Á.; Muñoz-Hernández, M.-A.*; Toscano, R. A. 3, 5-Dimethyl and 3, 5-Di-Tert-Butylpyrazolato Complexes with Alkali Metals: Monomeric, Dimeric, Cluster, and 1D Chain Structures. Inorg. Chem. 2006, 45 (1), 286–294. DOI: 10.1021/ic051294y

34. Pajon-Suárez, P.; Rojas-Lorenzo, G.; Rubayo-Soneira, J.; Hernández-Lamoneda, R.* The Intermolecular Potential of NO (A 2 Σ)–Ne: An Ab Initio Study. Chem. Phys. Lett. 2006, 421 (4), 389–394. DOI: 10.1016/j.cplett.2006.01.089

2005

33. Hernandez-Lamoneda, R.*; Bartolomei, M.; Hernandez, M. I.; Campos-Martínez, J.; Dayou, F. Intermolecular Potential of the O2-O2 Dimer. An Ab Initio Study and Comparison with Experiment. J. Phys. Chem. A 2005, 109 (50), 11587–11595. DOI: 10.1021/jp053728g 

32. Dayou, F.*; Hernández, M. I.; Campos-Martínez, J.; Hernandez-Lamoneda, R. Spin-Orbit Coupling in O2 (Upsilon)+ O2 Collisions: I. Electronic Structure Calculations on Dimer States Involving the X 3Sigmag-, a 1Deltag, and B 1Sigmag+ States of O2. J. Chem. Phys. 2005, 123 (7), 74311. DOI: 10.1063/1.2000253 

31. Hernández-Lamoneda, R.; Janda, K. C.* Electronic Excited-State Mixing in NeCl2. J. Chem. Phys. 2005, 123 (16), 161102. DOI: 10.1063/1.2120507

30. Hernández-Lamoneda, R.*; Hernández, M. I.; Campos-Martínez, J. The Intermolecular Potential of O 2–O 2 in Its Quintet State: An Ab Initio Study. Chem. Phys. Lett. 2005, 414 (1), 11–16. DOI: 10.1016/j.cplett.2005.08.022

29. Islas, J. R.; Lavabre, D.; Grevy, J.-M.*; Lamoneda, R. H.*; Cabrera, H. R.*; Micheau, J.-C.; Buhse, T. Mirror-Symmetry Breaking in the Soai Reaction: A Kinetic Understanding. Proc. Natl. Acad. Sci. U. S. A. 2005, 102 (39), 13743–13748. DOI: 10.1073/pnas.0503171102

2004

28. Dayou, F.*; Campos-Martinez, J.; Hernández, M. I.; Hernández-Lamoneda, R. Spin-Orbit Coupling in O2 (v)+ O2 Collisions: A New Energy Transfer Mechanism. J. Chem. Phys. 2004, 120 (22), 10355–10358. DOI: 10.1063/1.1759311 

27. Hernández-Lamoneda, R.; Ramırez-Solıs, A. Systematic Ab Initio Calculations on the Energetics and Stability of Covalent O4. J. Chem. Phys. 2004, 120 (21), 10084–10088 DOI: 10.1063/1.1729923

26. Dayou*, F.; Bartolomei, M.; Campos-Martínez, J.; Hernández, M. I.; Hernández-Lamoneda, R. On the Role of the Vibrational Dependence of the Intermolecular Potential in O2 (v)+ O2 Collisions. Mol. Phys. 2004, 102 (21–22), 2323–2334. DOI: 10.1080/00268970412331294801

2003 

25. Hernández-Lamoneda, R.*; Hernández, M. I.; Campos-Martınez, J. A New Singlet Ab Initio Potential Energy Surface for Studying Vibrational Relaxation in O 2 (v)+ O 2 Collisions. Chem. Phys. Lett. 2003, 368 (5), 709–716. DOI: 10.1016/S0009-2614(02)01947-4

2002

24. Hernandez-Lamoneda, R.*; Salazar, M. R.; Pack, R. T. Does Ozone Have a Barrier to Dissociation and Recombination? Chem. Phys. Lett. 2002, 355 (5), 478–482. DOI: 10.1016/S0009-2614(02)01947-4

2001

23. Amaya-Tapia, A.*; Hernández-Lamoneda, R.; Martínez, H. Single-Electron Capture Cross Section in 1-500 keV H+-Mg Collisions. J. Phys. B At. Mol. Opt. Phys. 2001, 34 (5), 769. Online

22. Marquina, E. R.; Amaya-Tapia, A.; Hernández-Lamoneda, R.; Martínez, H. Experimental and Theoretical Investigations of Single-Electron Capture and Loss in He+-Ar Collisions. J. Phys. B At. Mol. Opt. Phys. 2001, 34 (19), 3751. Online 

2000

21. Hernández-Lamoneda, R.; Ramírez-Solís, A. Reactivity and Electronic States of O-4 along Minimum Energy Paths. J. Chem. Phys. 2000, 113 (10), 4139–4145. DOI: 10.1063/1.1288370

20. Hernández-Lamoneda, R.*; Ramírez-Solís, A. Spin–orbit Coupling in Highly Vibrationally Excited O 2 (v) and O 2 (v= 0)–O 2 (v). Chem. Phys. Lett. 2000, 321 (3), 191–196. DOI: 10.1016/S0009-2614(00)00349-3

19. Amaya-Tapia, A.; Martínez, H.; Hernández-Lamoneda, R.; Lin, C. D. Charge Transfer in H++ Ar Collisions from 10 to 150 keV. Phys. Rev. A 2000, 62 (5), 52718. DOI: 10.1103/PhysRevA.62.052718

18. Fernández-Zertuche, M.*; Hernández-Lamoneda, R.; Ramírez-Solís, A. Cyclic Allenes or Diradicals in the Cyclization Reactions of Dienynes Generated by Photolysis of Alkynylcyclohexadienones. J. Org. Chem. 2000, 65 (17), 5207–5211. DOI: 10.1021/jo000333e 

1999

17. de Armas, H. N.*; Pardillo-Fontdevila, E.; Hernández, R. P. Crystal and X-Ray Powder Diffraction Data for Cefotaxime Sodium Salt, C 16 H 16 N 5 NaO 7 S 2. Powder Diffr. 1999, 14 (2), 142–144. DOI: 10.1017/S0885715600010460

16. Lamoneda, R. H. Electronic Structure and Dynamics in the O~ 4 System. In ACS Symposium Series; Washington, DC; American Chemical Society; 1999, 2002; Vol. 828, pp 314–328.

1998 

15. Esteves, P. M.; Mota, C. J. A.*; Ramírez-Solís, A.; Hernández-Lamoneda, R. Potential Energy Surface of the C3H9+ Cations. Protonated Propane. J. Am. Chem. Soc. 1998, 120 (13), 3213–3219. DOI: 10.1021/ja973784y 

14. Campos-Martınez, J.; Carmona-Novillo, E.*; Echave, J.; Hernández, M. I.; Hernández-Lamoneda, R.; Palma, J. Jump in Depletion Rates of Highly Excited O 2: Reaction or Enhanced Vibrational Relaxation? Chem. Phys. Lett. 1998, 289 (1), 150–155. DOI: 10.1016/S0009-2614(98)00406-0

13. Esteves, P. M.; Mota, C. J. A.*; Ramirez-Solis, A.; Hernández-Lamoneda, R. Mechanism of Superacid Catalyzed Alkane Activation: Theoretical Ab Initio Studies of Pentacoordinated Carbonium Ion Rearrangement. Top. Catal. 1998, 6 (1–4), 163–168. DOI: 10.1023/A:1019166423058 

12. Campos-Martínez, J.*; Carmona-Novillo, E.; Echave, J.; Hernández, M. I.; Hernández-Lamoneda, R.; Palma, J. Reaction and Inelastic Processes in the Collision O ()+ O (). Eur. Phys. J. D-Atomic, Mol. Opt. Plasma Phys. 1998, 4 (2), 159–168. DOI: 10.1007/s100530050196

1997

11. Mota, C. J. A.*; Esteves, P. M.; Ramirez-Solis, A.; Hernández-Lamoneda, R. Protonated Isobutane. A Theoretical Ab Initio Study of the Isobutonium Cations. J. Am. Chem. Soc. 1997, 119 (22), 5193–5199. DOI: 10.1021/ja963767t 

10. Hernández-Lamoneda, R.*; Hernández, M. I.; Carmona-Novillo, E.; Campos-Martínez, J.; Echave, J.; Clary, D. C. Theoretical Evidence for the Reaction O 2 (Ν)+ O 2 (Ν= 0)→ O 3 (X 1 A 1)+ O (3 P). Chem. Phys. Lett. 1997, 276 (1), 152–156. DOI: 10.1016/S0009-2614(97)88049-9

1996

9. Ramirez-Solis, A.*; Hernandez-Lamoneda, R. Localized Orbitals for Molecular Calculations. Rev. Mex. Fis. 1996, 42 (6), 911–923. Online

1995

8. Hernandez-Lamoneda, R; Toumi, R.*; Clary, T. State-Selected Vibrational Relaxation Rates for Highly Vibrationally Excited Oxygen Molecules. J. Chem. Phys. 1995, 102, 9544. DOI: 10.1063/1.468770

7. Hernández, R.; Clary, D. C. Electronic Spectra of the OH (A2Σ+)-H2 and OH (A2Σ+)-D2 Complexes. Chem. Phys. Lett. 1995, 244 (5), 421–426. DOI: 10.1016/0009-2614(95)00944-Y

6. Hernández, R. P.; Rodriguez, J. D.; Rodriguez, R. V.; Garcia, M. S. 2 CYANACRYLAMIDES. ACTA Crystallogr. Sect. C-CRYSTAL Struct. Commun. 1995, 51, 1575–1577 PDF.

1994

5. Clary, D. C.; Nyman, G.; Hernandez, R. Mode Selective Chemistry in the Reactions of OH with HBr and HCl. J. Chem. Phys. 1994, 101 (5), 3704–3714. DOI: 10.1063/1.468467

1992

4. Hernandez, R.; Simons, J. Interactions of the B3 Cluster with H Atoms and H2 Molecules. J. Chem. Phys. 1992, 96 (11), 8251–8257. DOI: 10.1063/1.462328

3. Earl, E.; Hernandez, R.; Simons, J. The B3Li Molecule’s Electronic and Geometrical Structure. J. Chem. Phys. 1992, 97 (11), 8357–8360. DOI: 10.1063/1.463405

1991

2. Hernandez, R.; Simons, J. Electronic Energies, Geometries, and Vibrational Frequencies of the Ground and Low‐lying Excited States of the Boron Trimer. J. Chem. Phys. 1991, 94 (4), 2961–2967. DOI: 10.1063/1.459819 

1988

1. Gutowski, M.; Simons, J.; Hernandez, R.; Taylor, H. L. “Dougle-Rydberg” molecular Anions. J. Phys. Chem. 1988, 92 (22), 6179–6182. DOI: 10.1021/j100333a004

PROYECTOS

• Proyecto de Frontera Conacyt Fordecyt-Pronaces 549489 - Efectos de los dobles enlaces C=C en la fragmentación compleja de sustitutos de biodiesel y en la corrosión en ausencia de oxígeno inducida por sus fragmentos resultantes en superficies metálicas 

Modalidad Grupo

Vigencia 2021-2024

1. Jacobo Hernández Alonso Daniel
2. Alcaraz Torres Anthoni
3. Castro Gómez Laura Beatriz 
4. Villaroel Medina María Estefanía
5. Pérez González Pamela Jireh
6. Díaz Ocampo Diana