| 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 | 1455 | 2014 |
| On the performance of eleven DFT functionals in the description of the vibrational properties of aluminosilicates R Demichelis, B Civalleri, M Ferrabone, R Dovesi International Journal of Quantum Chemistry 110 (2), 406-415, 2010 | 144 | 2010 |
| , 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 | 80 | 2014 |
| Accurate dynamical structure factors from ab initio lattice dynamics: The case of crystalline silicon A Erba, M Ferrabone, R Orlando, R Dovesi Journal of computational chemistry 34 (5), 346-354, 2013 | 78 | 2013 |
| Anisotropic displacement parameters for molecular crystals from periodic Hartree–Fock and density functional theory calculations AØ Madsen, B Civalleri, M Ferrabone, F Pascale, A Erba Acta Crystallographica Section A: Foundations of Crystallography 69 (3), 309-321, 2013 | 62 | 2013 |
| The vibration properties of the (n, 0) boron nitride nanotubes from ab initio quantum chemical simulations A Erba, M Ferrabone, J Baima, R Orlando, M Rérat, R Dovesi The Journal of Chemical Physics 138 (5), 2013 | 54 | 2013 |
| A new massively parallel version of CRYSTAL for large systems on high performance computing architectures R Orlando, M Delle Piane, IJ Bush, P Ugliengo, M Ferrabone, R Dovesi Journal of computational chemistry 33 (28), 2276-2284, 2012 | 54 | 2012 |
| On the use of symmetry in configurational analysis for the simulation of disordered solids S Mustapha, P D’Arco, M De La Pierre, Y Noël, M Ferrabone, R Dovesi Journal of Physics: Condensed Matter 25 (10), 105401, 2013 | 52 | 2013 |
| Thermodynamics and phonon dispersion of pyrope and grossular silicate garnets from ab initio simulations J Baima, M Ferrabone, R Orlando, A Erba, R Dovesi Physics and Chemistry of Minerals 43 (2), 137-149, 2016 | 51 | 2016 |
| Ab initio modeling of TiO2 nanotubes D Szieberth, AM Ferrari, Y Noel, M Ferrabone Nanoscale 2 (1), 81-89, 2010 | 46 | 2010 |
| Anharmonic vibrational states of solids from DFT calculations. Part I: Description of the potential energy surface A Erba, J Maul, M Ferrabone, P Carbonnière, M Rérat, R Dovesi Journal of chemical theory and computation 15 (6), 3755-3765, 2019 | 44 | 2019 |
| Anharmonic vibrational states of solids from DFT calculations. Part II: Implementation of the VSCF and VCI methods A Erba, J Maul, M Ferrabone, R Dovesi, M Rérat, P Carbonnière Journal of Chemical Theory and Computation 15 (6), 3766-3777, 2019 | 40 | 2019 |
| Symmetry and random sampling of symmetry independent configurations for the simulation of disordered solids P D’Arco, S Mustapha, M Ferrabone, Y Noël, M De La Pierre, R Dovesi Journal of Physics: Condensed Matter 25 (35), 355401, 2013 | 35 | 2013 |
| Noë l, Y., Causa, M., Ré rat, M. & Kirtman, B.(2014) R Dovesi, R Orlando, A Erba, CM Zicovich-Wilson, B Civalleri, S Casassa, ... Int. J. Quantum Chem 114, 1287-1317, 0 | 34 | |
| The first and second static electronic hyperpolarizabilities of zigzag boron nitride nanotubes. An ab initio approach through the coupled perturbed Kohn–Sham scheme R Orlando, R Bast, K Ruud, U Ekström, M Ferrabone, B Kirtman, ... The Journal of Physical Chemistry A 115 (45), 12631-12637, 2011 | 29 | 2011 |
| The infrared spectrum of ortho-enstatite from reflectance experiments and first-principle simulations R Demichelis, H Suto, Y Noël, H Sogawa, T Naoi, C Koike, H Chihara, ... Monthly Notices of the Royal Astronomical Society 420 (1), 147-154, 2012 | 28 | 2012 |
| Polarizability and hyperpolarizability of BN zigzag nanotubes calculated by the coupled perturbed Kohn-Sham scheme M Ferrabone, B Kirtman, M Rérat, R Orlando, R Dovesi Physical Review B 83 (23), 235421, 2011 | 26 | 2011 |
| The infrared spectrum of spessartine Mn3Al2Si3O12: An ab initio all electron simulation with five different functionals (LDA, PBE, PBESOL, B3LYP and PBE0) L Maschio, M Ferrabone, A Meyer, J Garza, R Dovesi Chemical Physics Letters 501 (4-6), 612-618, 2011 | 20 | 2011 |
| Theoretical and experimental characterization of pyrazolato-based Ni (II) metal–organic frameworks E Albanese, B Civalleri, M Ferrabone, F Bonino, S Galli, A Maspero, ... Journal of Materials Chemistry 22 (42), 22592-22602, 2012 | 19 | 2012 |
| Elucidating the Interaction of CO2 in the Giant Metal–Organic Framework MIL-100 through Large-Scale Periodic Ab Initio Modeling M D’Amore, B Civalleri, IJ Bush, E Albanese, M Ferrabone The Journal of Physical Chemistry C 123 (47), 28677-28687, 2019 | 16 | 2019 |
Marco De La PierreCurtin UniversityVerified email at curtin.edu.au
