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Enrique M. Cabaleiro-Lago
Enrique M. Cabaleiro-Lago
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Year
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
1012002
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
852013
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
762000
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
682003
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
672008
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
631998
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
611997
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
582000
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
562002
A DFT study of substituent effects in corannulene dimers
D Josa, JR Otero, EMC Lago
Physical Chemistry Chemical Physics 13 (47), 21139-21145, 2011
542011
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
532014
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
532011
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
522018
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
492000
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
472004
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
462005
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
442000
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
432003
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
401999
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
382018
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