| Cooperative (nonpairwise) effects in water trimers: An ab initio molecular orbital study O Mó, M Yáñez, J Elguero The Journal of chemical physics 97 (9), 6628-6638, 1992 | 442 | 1992 |
| Computational chemistry: A useful (sometimes mandatory) tool in mass spectrometry studies M Alcamí, O Mó, M Yáñez Mass Spectrometry Reviews 20 (4), 195-245, 2001 | 214 | 2001 |
| Beryllium bonds, do they exist? M Yanez, P Sanz, O Mo, I Alkorta, J Elguero Journal of chemical theory and computation 5 (10), 2763-2771, 2009 | 173 | 2009 |
| Resonance-assisted hydrogen bonds: A critical examination. Structure and stability of the enols of β-diketones and β-enaminones P Sanz, O Mo, M Yanez, J Elguero The Journal of Physical Chemistry A 111 (18), 3585-3591, 2007 | 161 | 2007 |
| Study of the methanol trimer potential energy surface O Mó, M Yanez, J Elguero The Journal of chemical physics 107 (9), 3592-3601, 1997 | 153 | 1997 |
| High level ab initio and density functional theory studies on methanol–water dimers and cyclic methanol (water) 2 trimer L González, O Mó, M Yáñez The Journal of chemical physics 109 (1), 139-150, 1998 | 146 | 1998 |
| Do coupling constants and chemical shifts provide evidence for the existence of resonance-assisted hydrogen bonds? I Alkorta, J Elguero, O Mó, M Yáñez*, JE Del Bene Molecular Physics 102 (23-24), 2563-2574, 2004 | 140 | 2004 |
| Competition between X⊙⊙⊙ H⊙⊙⊙ Y Intramolecular Hydrogen Bonds and X⊙⊙⊙⊙ Y (X= O, S, and Y= Se, Te) Chalcogen− Chalcogen Interactions P Sanz, M Yáñez, O Mó The Journal of Physical Chemistry A 106 (18), 4661-4668, 2002 | 138 | 2002 |
| Cooperative effects in the cyclic trimer of methanol. An ab initio molecular orbital study O Mó, M Yánez, J Elguero Journal of Molecular Structure: THEOCHEM 314 (1-2), 73-81, 1994 | 137 | 1994 |
| High‐level ab initio versus DFT calculations on (H2O2) 2 and H2O2–H2O complexes as prototypes of multiple hydrogen bond systems L González, O Mó, M Yáñez Journal of computational chemistry 18 (9), 1124-1135, 1997 | 133 | 1997 |
| Density functional theory study on ethanol dimers and cyclic ethanol trimers L González, O Mó, M Yáñez The Journal of chemical physics 111 (9), 3855-3861, 1999 | 128 | 1999 |
| Very strong hydrogen bonds in neutral molecules: the phosphinic acid dimers L González, O Mó, M Yáñez, J Elguero The Journal of chemical physics 109 (7), 2685-2693, 1998 | 125 | 1998 |
| Are resonance-assisted hydrogen bonds ‘resonance assisted’? A theoretical NMR study I Alkorta, J Elguero, O Mó, M Yáñez, JE Del Bene Chemical physics letters 411 (4-6), 411-415, 2005 | 115 | 2005 |
| High-level ab initio calculations on the intramolecular hydrogen bond in thiomalonaldehyde L González, O Mó, M Yáñez The Journal of Physical Chemistry A 101 (50), 9710-9719, 1997 | 115 | 1997 |
| Ab initio study of the structural, energetic, bonding, and IR spectroscopic properties of complexes with dihydrogen bonds I Alkorta, J Elguero, O Mo, M Yáñez, JE Del Bene The Journal of Physical Chemistry A 106 (40), 9325-9330, 2002 | 103 | 2002 |
| Cu+ binding energies. Dramatic failure of the G2 method vs. good performance of the B3LYP approach A Luna, M Alcamı, O Mó, M Yanez Chemical Physics Letters 320 (1-2), 129-138, 2000 | 103 | 2000 |
| Protonation energies and tautomerism of azoles. Basis set effects O Mo, JLG De Paz, M Yanez The Journal of Physical Chemistry 90 (22), 5597-5604, 1986 | 102 | 1986 |
| Characterization of intramolecular hydrogen bonds and competitive chalcogen–chalcogen interactions on the basis of the topology of the charge density P Sanz, O Mó, M Yáñez Physical Chemistry Chemical Physics 5 (14), 2942-2947, 2003 | 100 | 2003 |
| The geometry of pyrazole: A test for ab initio calculations AL Llamas‐Saiz, C Foces‐Foces, O Mó, M Yáñez, E Elguero, J Elguero Journal of computational chemistry 16 (3), 263-272, 1995 | 99 | 1995 |
| Periodic trends in bond dissociation energies. A theoretical study O Mó, M Yáñez, M Eckert-Maksić, ZB Maksić, I Alkorta, J Elguero The Journal of Physical Chemistry A 109 (19), 4359-4365, 2005 | 96 | 2005 |