| Quantum‐mechanical condensed matter simulations with CRYSTAL R Dovesi, A Erba, R Orlando, CM Zicovich‐Wilson, B Civalleri, L Maschio, ... Wiley Interdisciplinary Reviews: Computational Molecular Science 8 (4), e1360, 2018 | 1778 | 2018 |
| CRYSTAL14: A program for the ab initio investigation of crystalline solids R Dovesi, R Orlando, A Erba, CM Zicovich‐Wilson, B Civalleri, S Casassa, ... International Journal of Quantum Chemistry 114 (19), 1287-1317, 2014 | 1511 | 2014 |
| Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. I. Theory L Maschio, B Kirtman, M Rérat, R Orlando, R Dovesi The Journal of Chemical Physics 139 (16), 2013 | 302 | 2013 |
| Wiley Interdiscip R Dovesi, A Erba, R Orlando, CM Zicovich-Wilson, B Civalleri, L Maschio, ... Rev.: Comput. Mol. Sci 8 (4), e1360, 2018 | 296 | 2018 |
| Periodic local MP2 method for the study of electronic correlation in crystals: Theory and preliminary applications C Pisani, L Maschio, S Casassa, M Halo, M Schütz, D Usvyat Journal of computational chemistry 29 (13), 2113-2124, 2008 | 285 | 2008 |
| Local-MP2 electron correlation method for nonconducting crystals C Pisani, M Busso, G Capecchi, S Casassa, R Dovesi, L Maschio, ... The Journal of chemical physics 122 (9), 2005 | 247 | 2005 |
| Effect of benzoic acid as a modulator in the structure of UiO-66: an experimental and computational study C Atzori, GC Shearer, L Maschio, B Civalleri, F Bonino, C Lamberti, ... The Journal of Physical Chemistry C 121 (17), 9312-9324, 2017 | 229 | 2017 |
| The Raman spectrum of CaCO3 polymorphs calcite and aragonite: A combined experimental and computational study M De La Pierre, C Carteret, L Maschio, E André, R Orlando, R Dovesi The Journal of Chemical Physics 140 (16), 2014 | 199 | 2014 |
| 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 |
| Fast local-MP2 method with density-fitting for crystals. I. Theory and algorithms L Maschio, D Usvyat, FR Manby, S Casassa, C Pisani, M Schütz Physical Review B—Condensed Matter and Materials Physics 76 (7), 075101, 2007 | 186 | 2007 |
| Ab initio analytical infrared intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method L Maschio, B Kirtman, R Orlando, M Rèrat The Journal of chemical physics 137 (20), 2012 | 172 | 2012 |
| C ryscor: a program for the post-Hartree–Fock treatment of periodic systems C Pisani, M Schütz, S Casassa, D Usvyat, L Maschio, M Lorenz, A Erba Physical Chemistry Chemical Physics 14 (21), 7615-7628, 2012 | 171 | 2012 |
| 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 |
| CRYSTAL23: A program for computational solid state physics and chemistry A Erba, JK Desmarais, S Casassa, B Civalleri, L Donà, IJ Bush, B Searle, ... Journal of Chemical Theory and Computation 19 (20), 6891-6932, 2022 | 159 | 2022 |
| University of Torino R Dovesi, VR Saunders, C Roetti, R Orlando, CM Zicovich-Wilson, ... Torino (Italy), 2009 | 159 | 2009 |
| Fast local-MP2 method with density-fitting for crystals. II. Test calculations and application to the carbon dioxide crystal D Usvyat, L Maschio, FR Manby, S Casassa, M Schütz, C Pisani Physical Review B—Condensed Matter and Materials Physics 76 (7), 075102, 2007 | 110 | 2007 |
| Assessment of different quantum mechanical methods for the prediction of structure and cohesive energy of molecular crystals M Cutini, B Civalleri, M Corno, R Orlando, JG Brandenburg, L Maschio, ... Journal of chemical theory and computation 12 (7), 3340-3352, 2016 | 108 | 2016 |
| Periodic local Møller–Plesset second order perturbation theory method applied to molecular crystals: Study of solid NH3 and CO2 using extended basis sets L Maschio, D Usvyat, M Schütz, B Civalleri The Journal of chemical physics 132 (13), 2010 | 94 | 2010 |
| Toward an accurate estimate of the exfoliation energy of black phosphorus: a periodic quantum chemical approach G Sansone, L Maschio, D Usvyat, M Schütz, A Karttunen The journal of physical chemistry letters 7 (1), 131-136, 2016 | 89 | 2016 |
| , M. Rérat and B. Kirtman R Dovesi, R Orlando, A Erba, CM Zicovich-Wilson, B Civalleri, S Casassa, ... Int. J. Quantum Chem 114, 1287-1317, 2014 | 79 | 2014 |