| Silica surface features and their role in the adsorption of biomolecules: computational modeling and experiments A Rimola, D Costa, M Sodupe, JF Lambert, P Ugliengo Chemical reviews 113 (6), 4216-4313, 2013 | 693 | 2013 |
| Ground State of the (H2O)2+ Radical Cation: DFT versus Post-Hartree−Fock Methods M Sodupe, J Bertran, L Rodríguez-Santiago, EJ Baerends The Journal of Physical Chemistry A 103 (1), 166-170, 1999 | 268 | 1999 |
| A theoretical study of the positive and dipositive ions of M (NH3) n and M (H2O) n for M= Mg, Ca, or Sr CW Bauschlicher, M Sodupe, H Partridge The Journal of chemical physics 96 (6), 4453-4463, 1992 | 263 | 1992 |
| Design, selection, and characterization of thioflavin-based intercalation compounds with metal chelating properties for application in Alzheimer’s disease C Rodríguez-Rodríguez, N Sanchez de Groot, A Rimola, ... Journal of the American Chemical Society 131 (4), 1436-1451, 2009 | 249 | 2009 |
| Single versus double proton-transfer reactions in Watson− Crick base pair radical cations. A theoretical study J Bertran, A Oliva, L Rodríguez-Santiago, M Sodupe Journal of the American Chemical Society 120 (32), 8159-8167, 1998 | 239 | 1998 |
| The different nature of bonding in Cu+-glycine and Cu2+-glycine J Bertran, L Rodriguez-Santiago, M Sodupe The Journal of Physical Chemistry B 103 (12), 2310-2317, 1999 | 230 | 1999 |
| Realistic models of hydroxylated amorphous silica surfaces and MCM‐41 mesoporous material simulated by large‐scale periodic B3LYP calculations P Ugliengo, M Sodupe, F Musso, IJ Bush, R Orlando, R Dovesi Advanced Materials 20 (23), 4579-4583, 2008 | 221 | 2008 |
| Atomic reference energies for density functional calculations EJ Baerends, V Branchadell, M Sodupe Chemical Physics Letters 265 (3-5), 481-489, 1997 | 193 | 1997 |
| Small molecule inhibits α-synuclein aggregation, disrupts amyloid fibrils, and prevents degeneration of dopaminergic neurons J Pujols, S Peña-Díaz, DF Lázaro, F Peccati, F Pinheiro, D González, ... Proceedings of the National Academy of Sciences 115 (41), 10481-10486, 2018 | 192 | 2018 |
| Theoretical study of the bonding of the first-row transition-metal positive ions to ethylene M Sodupe, CW Bauschlicher Jr, SR Langhoff, H Partridge The Journal of Physical Chemistry 96 (5), 2118-2122, 1992 | 154 | 1992 |
| Theoretical Study of M+−CO2 and OM+CO Systems for First Transition Row Metal Atoms M Sodupe, V Branchadell, M Rosi, CW Bauschlicher The Journal of Physical Chemistry A 101 (42), 7854-7859, 1997 | 140 | 1997 |
| Affinity scale for the interaction of amino acids with silica surfaces A Rimola, M Sodupe, P Ugliengo The Journal of Physical Chemistry C 113 (14), 5741-5750, 2009 | 139 | 2009 |
| Theoretical study of the bonding of the first-and second-row transition-metal positive ions to acetylene M Sodupe, CW Bauschlicher Jr The Journal of Physical Chemistry 95 (22), 8640-8645, 1991 | 136 | 1991 |
| Adsorption of NH3 and H2O in acidic chabazite. Comparison of ONIOM approach with periodic calculations X Solans-Monfort, M Sodupe, V Branchadell, J Sauer, R Orlando, ... The Journal of Physical Chemistry B 109 (8), 3539-3545, 2005 | 118 | 2005 |
| A Quantum Chemical Study of Cu2+ Interacting with Guanine−Cytosine Base Pair. Electrostatic and Oxidative Effects on Intermolecular Proton-Transfer Processes M Noguera, J Bertran, M Sodupe The Journal of Physical Chemistry A 108 (2), 333-341, 2004 | 117 | 2004 |
| Ab initio molecular dynamics study of the hydration of Li+, Na+ and K+ in a montmorillonite model. Influence of isomorphic substitution P Mignon, P Ugliengo, M Sodupe, ER Hernandez Physical Chemistry Chemical Physics 12 (3), 688-697, 2010 | 115 | 2010 |
| Coordination of Cu+ Ions to Zeolite Frameworks Strongly Enhances Their Ability To Bind NO2. An ab Initio Density Functional Study L Rodriguez-Santiago, M Sierka, V Branchadell, M Sodupe, J Sauer Journal of the American Chemical Society 120 (7), 1545-1551, 1998 | 112 | 1998 |
| Interaction of glycine with isolated hydroxyl groups at the silica surface: First principles B3LYP periodic simulation A Rimola, M Sodupe, S Tosoni, B Civalleri, P Ugliengo Langmuir 22 (15), 6593-6604, 2006 | 111 | 2006 |
| Theoretical study of one and two ammonia molecules bound to the first-row transition metal ions SR Langhoff, CW Bauschlicher Jr, H Partridge, M Sodupe The Journal of Physical Chemistry 95 (26), 10677-10681, 1991 | 107 | 1991 |
| Deep-space glycine formation via Strecker-type reactions activated by ice water dust mantles. A computational approach A Rimola, M Sodupe, P Ugliengo Physical Chemistry Chemical Physics 12 (20), 5285-5294, 2010 | 102 | 2010 |
Luis Rodríguez-SantiagoUniversitat Autònoma de BarcelonaEmail verificata su uab.cat
