| A theoretical study on the relationship between nucleophilicity and ionization potentials in solution phase R Contreras, J Andres, VS Safont, P Campodonico, JG Santos The Journal of Physical Chemistry A 107 (29), 5588-5593, 2003 | 124 | 2003 |
| Unraveling reaction mechanisms by means of quantum chemical topology analysis J Andrés, P González‐Navarrete, VS Safont International Journal of Quantum Chemistry 114 (19), 1239-1252, 2014 | 96 | 2014 |
| Theoretical Study on the Molecular Mechanism for the Reaction of VO2+ with C2H4 L Gracia, JR Sambrano, VS Safont, M Calatayud, A Beltrán, J Andrés The Journal of Physical Chemistry A 107 (17), 3107-3120, 2003 | 88 | 2003 |
| DFT Study of the Reaction between VO2+ and C2H6 L Gracia, J Andrés, VS Safont, A Beltrán, JR Sambrano Organometallics 23 (4), 730-739, 2004 | 82 | 2004 |
| Chemical structure and reactivity by means of quantum chemical topology analysis J Andres, L Gracia, P Gonzalez-Navarrete, VS Safont Computational and Theoretical Chemistry 1053, 17-30, 2015 | 67 | 2015 |
| Nucleophilicity index from perturbed electrostatic potentials A Cedillo, R Contreras, M Galvan, A Aizman, J Andrés, VS Safont The Journal of Physical Chemistry A 111 (12), 2442-2447, 2007 | 67 | 2007 |
| Mechanism of the catalytic hydrodefluorination of pentafluoropyridine by group six triangular cluster hydrides containing phosphines: A combined experimental and theoretical study TF Beltran, M Feliz, R Llusar, JA Mata, VS Safont Organometallics 30 (2), 290-297, 2011 | 66 | 2011 |
| Spin-philicity and spin-donicity as auxiliary concepts to quantify spin-catalysis phenomena P Pérez, J Andrés, VS Safont, O Tapia, R Contreras The Journal of Physical Chemistry A 106 (21), 5353-5357, 2002 | 61 | 2002 |
| Theoretical study of the gas phase decomposition of glycolic, lactic, and 2-hydroxyisobutyric acids LR Domingo, J Andres, V Moliner, VS Safont Journal of the American Chemical Society 119 (27), 6415-6422, 1997 | 59 | 1997 |
| Enzyme catalysis and transition structures in vacuo. Transition structures for the enolization, carboxylation and oxygenation reactions in ribulose-1, 5-bisphosphate … O Tapia, J Andrés, VS Safont Journal of the Chemical Society, Faraday Transactions 90 (16), 2365-2374, 1994 | 54 | 1994 |
| New Insights into the Mechanism of Proton Transfer to Hydride Complexes: Kinetic and Theoretical Evidence Showing the Existence of Competitive Pathways for Protonation of the Cluster [W3S4H … AG Algarra, MG Basallote, M Feliz, MJ Fernández‐Trujillo, R Llusar, ... Chemistry–A European Journal 12 (5), 1413-1426, 2006 | 51 | 2006 |
| Theoretical study of transition structures for intramolecular hydrogen transfer in molecular models representing D-ribulose 1, 5-bisphosphate. A possible molecular mechanism … O Tapia, J Andres, VS Safont The Journal of Physical Chemistry 98 (18), 4821-4830, 1994 | 47 | 1994 |
| Mechanism of the Reaction of the [W3S4H3(dmpe)3]+ Cluster with Acids: Evidence for the Acid‐Promoted Substitution of Coordinated Hydrides and the Effect of … MG Basallote, M Feliz, MJ Fernández‐Trujillo, R Llusar, VS Safont, S Uriel Chemistry–A European Journal 10 (6), 1463-1471, 2004 | 46 | 2004 |
| Theoretical study of the elimination kinetics of carboxylic acid derivatives in the gas phase. Decomposition of 2-chloropropionic acid VS Safont, V Moliner, J Andrés, LR Domingo The Journal of Physical Chemistry A 101 (10), 1859-1865, 1997 | 45 | 1997 |
| Mechanism of the competition between phenyl insertion and ligand reductive elimination on a hindered platinum (IV) cyclometalated complex C Gallego, M Martínez, VS Safont Organometallics 26 (3), 527-537, 2007 | 43 | 2007 |
| Ab Initio Study of Stereo- and Regioselectivity in the Diels−Alder Reaction between 2-Phenylcyclopentadiene and α-(Methylthio)acrylonitrile LR Domingo, MT Picher, J Andrés, VS Safont The Journal of Organic Chemistry 62 (6), 1775-1778, 1997 | 42 | 1997 |
| Theoretical kinetic isotope effects for the hydride-transfer step in lactate dehydrogenase J Andrés, V Moliner, VS Safont Journal of the Chemical Society, Faraday Transactions 90 (12), 1703-1707, 1994 | 42 | 1994 |
| Theoretical study of the solvent effects on the mechanisms of addition of dimethyl acetylenedicarboxylate to 1-methyl-2-vinylpyrrole LR Domingo, MT Picher, J Andrés, V Moliner, VS Safont Tetrahedron 52 (32), 10693-10704, 1996 | 41 | 1996 |
| Comparative theoretical study of transition structures, barrier heights, and reaction energies for the intramolecular tautomerization in acetaldehyde/vinyl alcohol and … J Andres, LR Domingo, MT Picher, VS Safont International journal of quantum chemistry 66 (1), 9-24, 1998 | 40 | 1998 |
| On transition structures for hydride transfer step: a theoretical study of the reaction catalyzed by dihydrofolate reductase enzyme J Andres, V Moliner, VS Safont, LR Domingo, MT Picher, J Krechl Bioorganic Chemistry 24 (1), 10-18, 1996 | 40 | 1996 |
