1. J.J. Paz, M. Moreno,J.M. Lluch. A Theoretical Study of the Isotope Effects on the Fluorescence Spectrum of 5-Aminotropolone. Journal of Chemical Physics, 108 (1998) 8114-8118
  2. V. Guallar, M. Moreno, J.M. Lluch. On the Localization of the Electronic Excitation in Supramolecules Built up by Equivalent Units Linked by Hydrogen Bonds. Chemical Physics, 228 (1998) 1-7.
  3. S. Camanyes, F. Maseras, M. Moreno, A. Lledós, J.M. Lluch, J. Bertrán. Theoretical Study of the Effect of a Lewis Acid on Hydrogen Coupling in a Trihydride Metallocene: The Cp2NbH3.AlH3 System. Inorganic Chemistry, 37 (1998) 2334-2339.
  4. R. Gelabert, M. Moreno, J.M. Lluch. On the Unexpected Isotope Effect on the Exchange Coupling Constant in Partially Deuterated Transition-Metal Trihydride Complexes.  Berichte der Bunsengesellschaft für Physikalische Chemie, 102 (1998) 354-358.
  5. R. Gelabert, M. Moreno, J.M. Lluch, A. Lledós. Effect of the Spinning Motion of the Dihydrogen Ligand and on the Properties of an Elongated Didydrogen Complex. A Theoretical Study of the trans- [Os(H...H)Cl(H2PCH2CH2PH2)2]+ Complex. Journal of the American Chemical Society, 120 (1998) 8168-8176.
  6. M. García-Viloca, R. Gelabert,A. González-Lafont, M. Moreno, J.M. Lluch. The Dependence of the Proton NMR Chemical Shift on the Temperature as a Criterion to Identify a Low-Barrier Hydrogen Bond. Journal of the American Chemical Society, 120 (1998) 10203-10209.
  7. R. Gelabert, M. Moreno, J.M. Lluch, A. Lledós. A DVR Analysis of some Vibrational Modes in the Elongated Dihydrogen Complex [Ru(02-H2)(C5H5)(H2PCH2PH2)]+. Chemical Physics, 241 (1999) 155-166.
  8. J.J. Paz, M. Moreno, J.M. Lluch. Effect of Monodeuteration on the Fluorescence Excitation Spectrum of Tropolone. A Theoretical Study. Chemical Physics, 246 (1999) 103-113.
  9. S. Camanyes, F. Maseras, M. Moreno,A. Lledós, J.M. Lluch, J. Bertrán. Theoretical Study of the Effect of Lewis Acids on Dihydrogen Elimination from Niobocene Trihydrides. Chemistry - A European Journal, 5 (1999) 1166-1171.
  10. J.A. Organero, A. Douhal, L. Santos, E. Martínez-Ataz, V. Guallar, M. Moreno, J.M. Lluch. Proton-Transfer Reaction in Isolated and Water Complexed 8-Hydoxyimidazo[1,2-a] Pyridine. A Theoretical Study. The Journal of Physical Chemistry A, 103 (1999) 5301-5306.
  11. V. Guallar, A. Douhal, M. Moreno, J.M. Lluch DNA Mutations Induced by Proton and Charge Transfer in the Low-Lying Excited Electronic States of the DNA Base Pairs: A Theoretical Insight. The Journal of Physical Chemistry A, 103(1999) 6251-6256.
  12. L. Torres, R. Gelabert, M. Moreno, J.M. Lluch A Nuclear Dynamics DVR Study of the Equilibrium Isotope Effect on H2 Binding in M(02-H2)Ln Complexes: An Effective Way To Account for Anharmonicity. The Journal of Physical Chemistry A, 104(2000) 7898-7905.
  13. A.Antiñolo, F. Carrillo-Hermosilla, J. Fernández-Baeza, S. García-Yuste, A. Otero, A.M. Rodríguez, J. Sánchez-Prada, E. Villaseñor, R. Gelabert, M. Moreno, J.M. Lluch, A. Lledós. Structure and Dynamics of [Nb(05-C5H4SiMe3)2(02-H2BR2)] (R2=O2C6H4 ,C8H14,H2) Complexes. A Combined Experimental and Theoretical Study. Organometallics, 19 (2000) 3654-3663.
  14. Douhal, M. Moreno, J.M. Lluch. On the Theoretical Reports on 7-Azaindole Base pair Phototautomerization. Chemical Physics Letters, 324 (2000) 75-80.
  15. Douhal, M. Moreno, J.M. Lluch. On the Experimental Evidences for 7-Azaindole Base-Pair Model Ultrafast Phototautomerization. Chemical Physics Letters, 324 (2000) 81-87.
  16. J.A. Organero, I. García-Ochoa, M. Moreno, J.M. Lluch, L. Santos,A. Douhal. A Theoretical Insight into the Internal H-Bond and Related Rotational Motion and Proton Transfer Process Of 1-Hydroxy-2-acetonaphtone in the S0 State. Chemical Physics Letters, 328 (2000) 83-89.
  17. J.A. Organero, M. Moreno, L. Santos, J.M. Lluch, A. Douhal. Photoinduced Proton Transfer and Rotational Motion of 1-Hydroxy-2-acetonaphtone in the S1 State: A Theoretical insight into its Photophysics. The Journal of Physical Chemistry A, 104 (2000) 8424-8431.
  18. J. Bertrán, V. Branchadell, M. Moreno, M. Sodupe. Química Cuántica. Fundamentos y Aplicaciones Computacionales. Editorial Síntesis. Madrid (España). 2000 ISBN: 84-7738-742-7.
  19. L. Torres, M. Moreno, J.M. Lluch. The equilibrium Isotope Effect for the W(CO)3(PCy3)2(H)2/W(CO)3(PCy3)2(02-H2) Tautomeric Equilibrium. A Nuclear Dynamics Variable Representation Study. The Journal of Physical Chemistry A, 105 (2001) 4676-4681.
  20. M. Moreno, A. Douhal, J.M. Lluch, O. Castaño, L.M. Frutos.An Ab Initio based Exploration of the Potential Energy Surface for the Double Proton Transfer in the First Excited Singlet Electronic State of the 7-Azaindole Dimer. The Journal of Physical Chemistry A, 105 (2001) 3887-3893.
  21. A. Lledós, J.M. Lluch, F. Maseras, M.Moreno. Quantum Mechanical Phenomena in Dihydrogen and Polyhydride Transition Metal Systems: a Unified View. Recent Advances in Polyhydride Complexes. Ed. Elsevier (Editors: M. Peruzzini R. Polti), 2001. pp 419-461.
  22. L. Torres, M. Moreno, J.M. Lluch. A DVR Study of the Double Proton Transfer in Bicyclic Oxalamidines. Chemical Physics Letters, 340 (2001) 591-596.
  23. I. Gallardo, G. Guirado, J. Marquet, M.Moreno. Evidence for a Transition between Singlet and Triplet States in the Electrochemical Reduction of 2,2'-4,4’-Tetranitrobiphenyl.Chemical Physics and Physical Chemistry  (CHEMPHYSCHEM). 2 (2001) 754-760.
  24. J.A. Organero, A. Vargas Diaz, M. Moreno, L. Santos, A. Douhal. Reply to “comment on ‘Photoinduced proton Transfer And Rotational Motion of 1-hydroxy-2-acetonaphtone in The S1 State: A Theoretical Insight into its PhotophysicsThe Journal of Physical Chemistry A. 105 (2001) 7317-7320.
  25. R. Casadesús, M. Moreno, J.M. Lluch. The Photoinduced Intramolecular Proton Transfer in 2-(2'-Hydroxyphenyl)-4-methyloxazole Embedded in β-Cyclodextrin. Chemical Physics Letters. 356 (2002) 423-430.                                                                                                                                                           
  26. O. Vendrell, M. Moreno, J.M. Lluch. Tunneling in 5-Methyltropolone: Coupling between Internal Rotation of Methyl Group and Proton Transfer. FEMTOCHEMISTRY AND FEMTOBIOLOGY. Ultrafast Dynamics in Molecular Science. Ed. Word Scientific (Editors: A. Douhal and J. Santamaria), 2002. pp. 796-807.
  27. M. Moreno, J.M. Lluch, A. Douhal. The 7-Azaindole Base Pair Phototautomerization revisited: An ab Initio Study of the Potential Energy Surface. FEMTOCHEMISTRY AND FEMTOBIOLOGY. Ultrafast Dynamics in Molecular Science. Ed. Word Scientific (Editors: A. Douhal and J. Santamaria), 2002. pp. 106-116.
  28. O. Vendrell, M. Moreno, J.M. Lluch. A Combined Nuclear Dynamics and Electronic Study of the Coupling between the Internal Rotation of Methyl Group and the Intramolecular Proton Transfer in 5-Methyltropolone. The Journal of Chemical Physics. 117 (2002) pp. 7525-7533.
  29. L. Torres, R. Gelabert, X. Giménez, M. Moreno, J.M. Lluch. Semiclassical Initial Value Representation Description of Molecular Structure Problems: an Elongated Dihydrogen Ruthenium Complex. The Journal of Chemical Physics. 117 (2002) pp. 7094-7101.
  30. L. Torres, R. Gelabert, M. Moreno, J.M. Lluch. Fast Hydrogen Elimination from the Ru(PH3)3(CO)(H)2] Complex in the First Excited States. A Quantum Dynamics Study. Chemical Physics. 286 (2003) pp. 149-163.
  31. R. Casadesús, M. Moreno, J.M. Lluch. A Theoretical Study of the Ground and First Excited Singlet State Proton Transfer Reaction in Isolated 7-Azaindole-Water Complexes. Chemical Physics, 290 (2003) pp. 319-336.              
  32. R. Casadesús, M. Moreno, A. González-Lafont, J.M. Lluch,  M.P. Repasky. Testing Electronic Structure Methods for Describing Intermolecular H…H Interactions in Supramolecular Chemistry. Journal of Computational Chemistry, 25 (2004) pp. 99-105.
  33. L. Santos, A. Vargas, M. Moreno, B.R. Manzano, J.M. Lluch, A. Douhal. Ground and Excited State Hydrogen Atom transfer Reactions and Cyclization of 2-Acetylbenzoic Acid. The Journal of Physical Chemistry A, 108 (2004) pp. 9331-9341.
  34. O. Vendrell, M. Moreno, J.M. Lluch, S. Hammes-Schiffer. Molecular Dynamics of Excited State Intramolecular Proton Transfer: 2-(2’hydroxyphenyl)-4-methyloxazole in Gas Phase, Solution and Protein Environments. The Journal of Physical Chemistry B, 108 (2004) pp. 6616-6623.
  35. R. Casadesús, M. Moreno, J.M Lluch.  Kinetic Isotope Effect on the Photoenolization of o-Methylanthrone. A Microcanonical Transition State Theory Calculation. The Journal of Physical Chemistry A, 108 (2004) pp. 4536-4541.
  36. R. Gelabert, M. Moreno, J.M Lluch, A. Lledós, V. Pons, D.M. Heinekey. Synthesis and Properties of Compressed Dihydride Complexes of Iridium: Theoretical and Spectroscopic Investigations. Journal of the American Chemical Society, 126 (2004) pp. 8813-8822.
  37. R. Gelabert, M. Moreno, J.M. Lluch.Quantum Dynamics Study of the Excited State Double-Proton Transfer in 2,2’-Bipyridyl-3,3’-diol. A European Journal of Chemical Physics and Physical Chemistry (ChemPhysChem), 5 (2004) pp. 1372-1378.
  38. O. Vendrell, M. Moreno, J.M. Lluch. Fast Hydrogen Elimination from the [Ru(PH3)3(CO)(H)2] and [Ru(PH3)4(H)2] Complexes in the First Singlet Excited States: A Diabatic Quantum Dynamics Study. Journal of Chemical Physics, 121 (2004) pp. 6258-6267.
  39. O. Vendrell, R. Gelabert, M. Moreno, J.M. Lluch. Photoinduced Proton Transfer from the Green Fluorescent Protein Chromophore to a Water Molecule: Analysis of the Transfer Coordinate. Chemical Physics Letters, 396 (2004) pp. 202-207.
  40. A. González-Lafont, M. Moreno, J.M. Lluch. Variational Transition State Theory as a Tool to Determine Kinetic Selectivity in Reactions Involving a Valley-Ridge Inflection Point. Journal of the American Chemical Society, 126 (2004) pp. 13089-13094.
  41. R. Casadesús, M. Moreno, J.M. Lluch. On the Planarity of the Tropolone Molecule in the Ã1B2 Excited State. A Time Dependent DFT Geometry Optimization. Chemical Physics Letters. 405 (2005) pp. 187-192.  
  42. R. Gelabert, M. Moreno, J.M. Lluch, A. Lledós, D.M. Heinekey. Determination of the Temperature Dependence of the H-D Spin-Spin Coupling Constant and the Isotope Effect on the Proton Chemical Shift for a Compressed Dihydride Complex of Iridium. Journal of the American Chemical Society. 127 (2005) pp. 5632-5640.
  43. R. Casadesús, M. Moreno, J.M. Lluch. Theoretical Study of the Photoinduced Intramolecular Proton Transfer and Rotational Processes in 2-(2’Hydroxyphenyl)-4-methyloxazole in Gas Phase and Embedded in $-Cyclodextrin. Journal of Photochemistry and Photobiology A: Chemistry. 173 (2005) pp. 365-374.
  44. R. Gelabert, M. Moreno, J.M. Lluch. Elongated Dihydrogen Versus Compressed Dihydride Complexes: The Temperature Dependence of the H-D Spin-Spin Coupling Constant as a Criterion To Distinguish between them. Chemistry. European Journal. 11 (2005) pp. 6315-6325.
  45. F.A. Jalón,  B.R. Manzano, A. Caballero, M.C. Carrión, L. Santos, G. Espino, M. Moreno. Facile Ru-H2 heterolytic Activation and Intramolecular Proton Transfer Assisted by Basic N-Centers in the Ligands. Journal of  the American Chemical Society. 127 (2005) pp. 15364-15365.
  46. M.C. Carrión, F.A. Jalón,  I. López-Solera, B.R. Manzano, F. Sepúlveda, L. Santos, A.M. Rodríguez, M. Moreno, M. Martínez-Ripoll. Theoretical, Dynamic and Structural Studies of the Phenyl Rotation in Bispentafluorophenyl Palladium Complexes with Scorpion-type Ligands. Canadian Journal of Chemistry. 83 (2005) pp. 2106-2119.
  47. J.M. Ortiz-Sánchez, R. Gelabert, M. Moreno, J.M. Lluch. Theoretical Study on the Excited-state Intramolecular Proton Transfer in the Aromatic Schiff Base Salicylidene Methylamine: an Electronic Structure and Quantum Dynamical Approach. Journal of Physical Chemistry A. 110 (2006) pp. 4649-4656.
  48. O. Vendrell, R. Gelabert, M. Moreno, J.M. Lluch. Potential Energy Landscape of the Photoinduced Multiple Proton-Transfer Process in the Green Fluorescent Protein: Classical Molecular Dynamics and Multiconfigurational Electronic Structure Calculations. Journal of the American Chemical Society. 128 (2006) pp. 3564-3574.
  49. R. Gelabert, M. Moreno, J.M. Lluch. Charge-Transfer BB* Excited State in the 7-Azaindole Dimer. A Hybrid Configuration Interactions Singles/Time-Dependent density Functional Theory Description. Journal of the Physical Chemistry A. 110 (2006) pp. 1145-1151.
  50. R. Casadesús, O. Vendrell, M. Moreno, J.M. Lluch, K. Morokuma. On the Intramolecular Proton Transfer of 3-Hydroxyflavone in the First Singlet Excited State: A Theoretical Study. Chemical Physics. 325 (2006) p. 243-250.
  51. R. Casadesús, O. Vendrell, M. Moreno, J.M. Lluch. Molecular Modeling of the Kinetic isotope Effect on the Intramolecular Hydrogen Atom transfer in triplet 6,9-Dimethylbenzosuberone. Chemical Physics. 328 (2006) pp. 410-420.
  52. M. Moreno. Quantum Mechanics and Molecular Mechanics Studies of Host-Guest Stabilization and Reactivity in Cyclodextrin Nanocavities in Cyclodextrin Materials Photochemistry, Photophysics and Photobiology.  Ed. Elsevier (Editor: A.Douhal), 2006. pp. 155-179