| Crystal09 R Dovesi, VR Saunders, C Roetti, R Orlando, CM Zicovich Wilson, ... Dipartimento di Chimica, 2009 | 2415 | 2009 |
| CRYSTAL14 user’s manual R Dovesi, VR Saunders, C Roetti, R Orlando, CM Zicovich-Wilson, ... University of Torino, Torino 265, 2014 | 1118 | 2014 |
| The Molpro quantum chemistry package HJ Werner, PJ Knowles, FR Manby, JA Black, K Doll, A Heßelmann, ... The Journal of chemical physics 152 (14), 2020 | 860 | 2020 |
| CRYSTAL2003 user’s manual VR Saunders, R Dovesi, C Roetti, R Orlando, CM Zicovich-Wilson, ... University of Torino, Torino 14, 2003 | 490 | 2003 |
| Analytical Hartree–Fock gradients for periodic systems K Doll, VR Saunders, NM Harrison International Journal of Quantum Chemistry 82 (1), 1-13, 2001 | 318 | 2001 |
| Ab Initio Study of the Vibrational Spectrum and Related Properties of Crystalline Compounds; the Case of CaCO3 Calcite L Valenzano, FJ Torres, K Doll, F Pascale, CM Zicovich-Wilson, R Dovesi Oldenbourg Wissenschaftsverlag 220 (7), 893-912, 2006 | 257 | 2006 |
| Implementation of analytical Hartree–Fock gradients for periodic systems K Doll Computer Physics Communications 137 (1), 74-88, 2001 | 221 | 2001 |
| The CRYSTAL code, 1976–2020 and beyond, a long story R Dovesi, F Pascale, B Civalleri, K Doll, NM Harrison, I Bush, P D’arco, ... The Journal of chemical physics 152 (20), 2020 | 164 | 2020 |
| 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 | 157 | 2011 |
| Chlorine adsorption on the Cu (111) surface K Doll, NM Harrison Chemical Physics Letters 317 (3-5), 282-289, 2000 | 150 | 2000 |
| A density functional study of lithium bulk and surfaces K Doll, NM Harrison, VR Saunders Journal of Physics: Condensed Matter 11 (26), 5007, 1999 | 133 | 1999 |
| CO adsorption on the Pt (1 1 1) surface: a comparison of a gradient corrected functional and a hybrid functional K Doll Surface science 573 (3), 464-473, 2004 | 121 | 2004 |
| Analytical Hartree–Fock gradients with respect to the cell parameter for systems periodic in three dimensions K Doll, R Dovesi, R Orlando Theoretical Chemistry Accounts 112, 394-402, 2004 | 119 | 2004 |
| Structure prediction based on ab initio simulated annealing for boron nitride K Doll, JC Schön, M Jansen Physical Review B—Condensed Matter and Materials Physics 78 (14), 144110, 2008 | 114 | 2008 |
| Ab initio investigation of structure and cohesive energy of crystalline urea B Civalleri, K Doll, CM Zicovich-Wilson The Journal of Physical Chemistry B 111 (1), 26-33, 2007 | 108 | 2007 |
| Correlation effects in ionic crystals: The cohesive energy of MgO K Doll, M Dolg, P Fulde, H Stoll Physical Review B 52 (7), 4842, 1995 | 105 | 1995 |
| Predicting solid compounds via global exploration of the energy landscape of solids on the ab initio level without recourse to experimental information JC Schön, K Doll, M Jansen physica status solidi (b) 247 (1), 23-39, 2010 | 104 | 2010 |
| Hydrogen bond in layered materials: structural and vibrational properties of kaolinite by a periodic B3LYP approach S Tosoni, K Doll, P Ugliengo Chemistry of Materials 18 (8), 2135-2143, 2006 | 95 | 2006 |
| Quantum chemical approach to cohesive properties of NiO K Doll, M Dolg, P Fulde, H Stoll Physical Review B 55 (16), 10282, 1997 | 89 | 1997 |
| Ab initio structure prediction for lead sulfide at standard and elevated pressures D Zagorac, K Doll, JC Schön, M Jansen Physical Review B—Condensed Matter and Materials Physics 84 (4), 045206, 2011 | 85 | 2011 |
