| How does basis set superposition error change the potential surfaces for hydrogen‐bonded dimers? S Simon, M Duran, JJ Dannenberg The Journal of chemical physics 105 (24), 11024-11031, 1996 | 2196 | 1996 |
| Electron-pairing analysis from localization and delocalization indices in the framework of the atoms-in-molecules theory X Fradera, J Poater, S Simon, M Duran, M Solà Theoretical Chemistry Accounts 108, 214-224, 2002 | 218 | 2002 |
| Effect of basis set superposition error on the water dimer surface calculated at Hartree− Fock, Møller− Plesset, and density functional theory levels S Simon, M Duran, JJ Dannenberg The Journal of Physical Chemistry A 103 (11), 1640-1643, 1999 | 164 | 1999 |
| Interplay between Intramolecular Resonance-Assisted Hydrogen Bonding and Aromaticity in o-Hydroxyaryl Aldehydes M Palusiak, S Simon, M Sola The Journal of organic chemistry 71 (14), 5241-5248, 2006 | 130 | 2006 |
| On the electron-pair nature of the hydrogen bond in the framework of the atoms in molecules theory J Poater, X Fradera, M Solà, M Duran, S Simon Chemical physics letters 369 (1-2), 248-255, 2003 | 93 | 2003 |
| Structure and fragmentation of glycine, alanine, serine and cysteine radical cations. A theoretical study S Simon, A Gil, M Sodupe, J Bertrán Journal of Molecular Structure: THEOCHEM 727 (1-3), 191-197, 2005 | 88 | 2005 |
| Interplay between intramolecular resonance-assisted hydrogen bonding and local aromaticity. II. 1, 3-Dihydroxyaryl-2-aldehydes M Palusiak, S Simon, M Sola The Journal of Organic Chemistry 74 (5), 2059-2066, 2009 | 79 | 2009 |
| Effect of counterpoise correction on the geometries and vibrational frequencies of hydrogen bonded systems S Simon, J Bertran, M Sodupe The Journal of Physical Chemistry A 105 (17), 4359-4364, 2001 | 75 | 2001 |
| The role of aromaticity, hybridization, electrostatics, and covalency in resonance‐assisted hydrogen bonds of adenine–thymine (AT) base pairs and their mimics L Guillaumes, S Simon, C Fonseca Guerra ChemistryOpen 4 (3), 318-327, 2015 | 64 | 2015 |
| Influence of the side chain in the structure and fragmentation of amino acids radical cations A Gil, S Simon, L Rodríguez-Santiago, J Bertrán, M Sodupe Journal of Chemical Theory and Computation 3 (6), 2210-2220, 2007 | 58 | 2007 |
| Isomerization versus fragmentation of glycine radical cation in gas phase S Simon, M Sodupe, J Bertran The Journal of Physical Chemistry A 106 (23), 5697-5702, 2002 | 54 | 2002 |
| C–H⋯ O H-bonded complexes: how does basis set superposition error change their potential-energy surfaces? P Salvador, S Simon, M Duran, JJ Dannenberg The Journal of Chemical Physics 113 (14), 5666-5674, 2000 | 54 | 2000 |
| The proton transfer reaction in malonaldehyde derivatives: Substituent effects and quasi-aromaticity of the proton bridge M Palusiak, S Simon, M Sola Chemical Physics 342 (1-3), 43-54, 2007 | 52 | 2007 |
| Electron density topological properties are useful to assess the difference between hydrogen and dihydrogen complexes D Hugas, S Simon, M Duran The journal of physical chemistry A 111 (20), 4506-4512, 2007 | 36 | 2007 |
| Counterpoise-corrected potential energy surfaces for dihydrogen bonded systems D Hugas, S Simon, M Duran Chemical physics letters 386 (4-6), 373-376, 2004 | 34 | 2004 |
| Dihydrogen Bonding: Donor–Acceptor Bonding (AH⋅⋅⋅HX) versus the H2 Molecule (AH2X) D Hugas, S Simon, M Duran, C Fonseca Guerra, FM Bickelhaupt Chemistry–A European Journal 15 (23), 5814-5822, 2009 | 33 | 2009 |
| Tuning the Strength of the Resonance-Assisted Hydrogen Bond in o-Hydroxybenzaldehyde by Substitution in the Aromatic Ring1 G Pareras, M Palusiak, M Duran, M Solà, S Simon The Journal of Physical Chemistry A 122 (8), 2279-2287, 2018 | 32 | 2018 |
| Analysis of the changes on the potential energy surface of Menshutkin reactions induced by external perturbations X Fradera, L Amat, M Torrent, J Mestres, P Constans, E Besalú, J Martí, ... Journal of Molecular Structure: THEOCHEM 371, 171-183, 1996 | 31 | 1996 |
| Delocalization indices for non-covalent interaction: Hydrogen and DiHydrogen bond D Hugas, L Guillaumes, M Duran, S Simon Computational and Theoretical Chemistry 998, 113-119, 2012 | 30 | 2012 |
| Electron transfer from aromatic amino acids to guanine and adenine radical cations in π stacked and T-shaped complexes C Butchosa, S Simon, AA Voityuk Organic & biomolecular chemistry 8 (8), 1870-1875, 2010 | 29 | 2010 |
