| 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 | 935 | 2008 |
| 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 | 813 | 1994 |
| 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 | 738 | 2013 |
| MOLDRAW: molecular graphics on a personal computer P Ugliengo, D Viterbo, G Chiari Zeitschrift für Kristallographie-Crystalline Materials 207 (1-2), 9-24, 1993 | 326 | 1993 |
| 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 | 235 | 2008 |
| 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 | 230 | 2006 |
| 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 | 195 | 2011 |
| 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, 43-52, 2001 | 193 | 2001 |
| Seeds of life in space (SOLIS): the organic composition diversity at 300–1000 au scale in solar-type star-forming regions C Ceccarelli, P Caselli, F Fontani, R Neri, A López-Sepulcre, C Codella, ... The Astrophysical Journal 850 (2), 176, 2017 | 183 | 2017 |
| 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 | 183 | 2005 |
| 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 | 179 | 2000 |
| 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 | 169 | 2004 |
| 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 | 164 | 2011 |
| 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 | 156 | 2010 |
| 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 | 140 | 2009 |
| Seeds of Life in Space (SOLIS)-II. Formamide in protostellar shocks: Evidence for gas-phase formation C Codella, C Ceccarelli, P Caselli, N Balucani, V Barone, F Fontani, ... Astronomy & Astrophysics 605, L3, 2017 | 135 | 2017 |
| 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 | 133 | 1996 |
| Can formamide be formed on interstellar ice? An atomistic perspective A Rimola, D Skouteris, N Balucani, C Ceccarelli, J Enrique-Romero, ... ACS Earth and Space Chemistry 2 (7), 720-734, 2018 | 130 | 2018 |
| Thermodynamic study of water adsorption in high-silica zeolites V Bolis, C Busco, P Ugliengo The Journal of Physical Chemistry B 110 (30), 14849-14859, 2006 | 130 | 2006 |
| 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 | 127 | 2008 |
