| Theoretical study of van der Waals complexes at surface sites in comparison with the experiment J Sauer, P Ugliengo, E Garrone, VR Saunders Chemical Reviews 94 (7), 2095-2160, 1994 | 762 | 1994 |
| B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals B Civalleri, CM Zicovich-Wilson, L Valenzano, P Ugliengo CrystEngComm 10 (4), 405-410, 2008 | 569 | 2008 |
| 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 | 407 | 2013 |
| MOLDRAW: Molecular graphics P Ugliengo Zeitschrift für Kristallographie 207, 9-23, 1993 | 277 | 1993 |
| Intermolecular interaction energies in molecular crystals: comparison and agreement of localized Møller–Plesset 2, dispersion-corrected density functional, and classical … L Maschio, B Civalleri, P Ugliengo, A Gavezzotti The Journal of Physical Chemistry A 115 (41), 11179-11186, 2011 | 157 | 2011 |
| Periodic ab initio study of structural and vibrational features of hexagonal hydroxyapatite Ca 10 (PO 4) 6 (OH) 2 M Corno, C Busco, B Civalleri, P Ugliengo Physical Chemistry Chemical Physics 8 (21), 2464-2472, 2006 | 156 | 2006 |
| Hydroxyls nests in defective silicalites and strained structures derived upon dehydroxylation: vibrational properties and theoretical modelling S Bordiga, P Ugliengo, A Damin, C Lamberti, G Spoto, A Zecchina, ... Topics in Catalysis 15 (1), 43-52, 2001 | 150 | 2001 |
| Vibration frequencies of Mg3Al2Si3O12 pyrope. An ab initio study with the CRYSTAL code F Pascale, CM Zicovich-Wilson, R Orlando, C Roetti, P Ugliengo, ... The Journal of Physical Chemistry B 109 (13), 6146-6152, 2005 | 139 | 2005 |
| Vibrational spectrum of brucite, Mg (OH) 2: a periodic ab initio quantum mechanical calculation including OH anharmonicity F Pascale, S Tosoni, C Zicovich-Wilson, P Ugliengo, R Orlando, R Dovesi Chemical Physics Letters 396 (4-6), 308-315, 2004 | 139 | 2004 |
| 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 | 137 | 2008 |
| Experimental and quantum chemical studies on the adsorption of carbon dioxide on alkali-metal-exchanged ZSM-5 zeolites B Bonelli, B Civalleri, B Fubini, P Ugliengo, CO Areán, E Garrone The Journal of Physical Chemistry B 104 (47), 10978-10988, 2000 | 136 | 2000 |
| Ab initio study of the adducts of carbon monoxide with alkaline cations AM Ferrari, P Ugliengo, E Garrone The Journal of chemical physics 105 (10), 4129-4139, 1996 | 124 | 1996 |
| Hydroxyapatite as a key biomaterial: quantum-mechanical simulation of its surfaces in interaction with biomolecules M Corno, A Rimola, V Bolis, P Ugliengo Physical Chemistry Chemical Physics 12 (24), 6309-6329, 2010 | 114 | 2010 |
| Silanol as a model for the free hydroxyl of amorphous silica: ab-initio calculations of the interaction with water P Ugliengo, V Saunders, E Garrone Journal of Physical Chemistry 94 (6), 2260-2267, 1990 | 112 | 1990 |
| Structural and induced heterogeneity at the surface of some silica polymorphs from the enthalpy of adsorption of various molecules B Fubini, V Bolis, A Cavenago, E Garrone, P Ugliengo Langmuir 9 (10), 2712-2720, 1993 | 111 | 1993 |
| 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 | 109 | 2005 |
| Ab Initio Modeling of Protein/Biomaterial Interactions: Glycine Adsorption at Hydroxyapatite Surfaces A Rimola, M Corno, CM Zicovich-Wilson, P Ugliengo Journal of the American Chemical Society 130 (48), 16181-16183, 2008 | 103 | 2008 |
| Performance of six functionals (LDA, PBE, PBESOL, B3LYP, PBE0, and WC1LYP) in the simulation of vibrational and dielectric properties of crystalline compounds. The case of … M De La Pierre, R Orlando, L Maschio, K Doll, P Ugliengo, R Dovesi Journal of computational chemistry 32 (9), 1775-1784, 2011 | 101 | 2011 |
| 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 | 101 | 2006 |
| 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 | 99 | 2009 |
