Computational study of the dissociation of H–X acids in water clusters EM Cabaleiro-Lago, JM Hermida-Ramón, J Rodrı́guez-Otero The Journal of chemical physics 117 (7), 3160-3168, 2002 | 101 | 2002 |
Analysis of the performance of DFT-D, M05-2X and M06-2X functionals for studying π⋯ π interactions D Josa, J Rodríguez-Otero, EM Cabaleiro-Lago, M Rellán-Piñeiro Chemical Physics Letters 557, 170-175, 2013 | 86 | 2013 |
DFT conformational study of cysteine in gas phase and aqueous solution A Fernandez-Ramos, E Cabaleiro-Lago, JM Hermida-Ramon, ... Journal of Molecular Structure: THEOCHEM 498 (1-3), 191-200, 2000 | 76 | 2000 |
Criteria for the Elucidation of the Pseudopericyclic Character of the Cyclization of (Z)‐1,2,4,6‐Heptatetraene and Its Heterosubstituted Analogues: Magnetic … J Rodríguez‐Otero, EM Cabaleiro‐Lago Chemistry–A European Journal 9 (8), 1837-1843, 2003 | 68 | 2003 |
Computational Study on the Characteristics of the Interaction in Naphthalene···(H2X)n=1,2 (X = O, S) Clusters EM Cabaleiro-Lago, J Rodríguez-Otero, A Pena-Gallego The Journal of Physical Chemistry A 112 (28), 6344-6350, 2008 | 67 | 2008 |
Analytical potentials for HF dimer and larger HF clusters from ab initio calculations MP Hodges, AJ Stone, E Cabaleiro Lago The Journal of Physical Chemistry A 102 (14), 2455-2465, 1998 | 63 | 1998 |
A potential function for intermolecular interaction in the acetonitrile dimer constructed from ab initio data EM Cabaleiro-Lago, MA Ríos The Journal of Physical Chemistry A 101 (44), 8327-8334, 1997 | 61 | 1997 |
Intermolecular interactions and cooperative effects in acetonitrile clusters. An ab initio molecular orbital study EM Cabaleiro-Lago, JM Hermida-Ramón, A Pena-Gallego, ... Journal of Molecular Structure: THEOCHEM 498 (1-3), 21-28, 2000 | 59 | 2000 |
Electrocyclization of (Z)-1, 2, 4, 6-heptatetraene and its heterosubstituted analogues: pericyclic or pseudopericyclic? J Rodríguez-Otero, EM Cabaleiro-Lago Angewandte Chemie (International ed. in English) 41 (7), 1147-50; author …, 2002 | 56 | 2002 |
On the nature of σ–σ, σ–π, and π–π stacking in extended systems EM Cabaleiro-Lago, J Rodriguez-Otero ACS omega 3 (8), 9348-9359, 2018 | 54 | 2018 |
A DFT study of substituent effects in corannulene dimers D Josa, JR Otero, EMC Lago Physical Chemistry Chemical Physics 13 (47), 21139-21145, 2011 | 54 | 2011 |
Substituted corannulenes and sumanenes as fullerene receptors. A dispersion-corrected density functional theory study D Josa, J Rodríguez-Otero, EM Cabaleiro-Lago, LA Santos, TC Ramalho The Journal of Physical Chemistry A 118 (40), 9521-9528, 2014 | 53 | 2014 |
DFT study of the interaction between alkaline cations and molecular bowls derived from fullerene JA Carrazana-Garcia, J Rodriguez-Otero, EM Cabaleiro-Lago The Journal of Physical Chemistry B 115 (12), 2774-2782, 2011 | 53 | 2011 |
Ab initio study of M (CH3CN) n clusters (M= Li+, Na+, Mg2+) in the gas phase EM Cabaleiro-Lago, MA Rı́os Chemical Physics 254 (1), 11-23, 2000 | 49 | 2000 |
A DFT Study of the Boulton−Katritzky Rearrangement of (5R)-4-Nitrosobenz[c]isoxazole and Its Anion: Pseudopericyclic Reactions with Aromatic Transition States A Peña-Gallego, J Rodríguez-Otero, EM Cabaleiro-Lago The Journal of Organic Chemistry 69 (21), 7013-7017, 2004 | 47 | 2004 |
Theoretical characterization of structures and energies of benzene–(H2S) n and (H2S) n (n= 1–4) clusters JM Hermida-Ramón, EM Cabaleiro-Lago, J Rodríguez-Otero The Journal of chemical physics 122 (20), 2005 | 46 | 2005 |
Ab initio study of interactions in methylamine clusters. The significance of cooperative effects EM Cabaleiro-Lago, MA Rı́os The Journal of Chemical Physics 112 (5), 2155-2163, 2000 | 45 | 2000 |
DFT study of pericyclic and pseudopericyclic thermal cheletropic decarbonylations. Evaluation of magnetic properties J Rodríguez-Otero, EM Cabaleiro-Lago, JM Hermida-Ramón, ... The Journal of Organic Chemistry 68 (23), 8823-8830, 2003 | 43 | 2003 |
Influence of multiple conformations and paths on rate constants and product branching ratios. thermal decomposition of 1-propanol radicals D Ferro-Costas, E Martínez-Núñez, J Rodríguez-Otero, E Cabaleiro-Lago, ... The Journal of Physical Chemistry A 122 (21), 4790-4800, 2018 | 40 | 2018 |
Ab initio study of interactions in hydrazine clusters of one to four molecules: cooperativity in the interaction EM Cabaleiro-Lago, MA Ríos The Journal of Physical Chemistry A 103 (32), 6468-6474, 1999 | 40 | 1999 |