| Crystal09 R Dovesi, VR Saunders, C Roetti, R Orlando, CM Zicovich Wilson, ... Dipartimento di Chimica, 2009 | 2973* | 2009 |
| 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 |
| CRYSTAL14 user’s manual R Dovesi, VR Saunders, C Roetti, R Orlando, CM Zicovich-Wilson, ... University of Torino, Torino, 382, 2014 | 1100 | 2014 |
| Full piezoelectric tensors of wurtzite and zinc blende ZnO and ZnS by first-principles calculations M Catti, Y Noel, R Dovesi Journal of physics and Chemistry of Solids 64 (11), 2183-2190, 2003 | 285 | 2003 |
| Polarization properties of ZnO and BeO: An ab initio study through the Berry phase and Wannier functions approaches Y Noel, CM Zicovich-Wilson, B Civalleri, P D’arco, R Dovesi Physical Review B 65 (1), 014111, 2001 | 284 | 2001 |
| Ab-initio prediction of materials properties with CRYSTAL: MOF-5 as a case study B Civalleri, F Napoli, Y Noel, C Roetti, R Dovesi CrystEngComm 8 (5), 364-371, 2006 | 227 | 2006 |
| 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 | 151 | 2020 |
| Ab initio vibrational spectra and dielectric properties of carbonates: magnesite, calcite and dolomite L Valenzano, Y Noel, R Orlando, CM Zicovich-Wilson, M Ferrero, ... Theoretical Chemistry Accounts 117, 991-1000, 2007 | 137 | 2007 |
| The vibrational spectrum of α-AlOOH diaspore: An ab initio study with the CRYSTAL code R Demichelis, Y Noel, B Civalleri, C Roetti, M Ferrero, R Dovesi The Journal of Physical Chemistry B 111 (31), 9337-9346, 2007 | 81 | 2007 |
| The vibrational frequencies of forsterite Mg2SiO4: an all-electron ab initio study with the CRYSTAL code Y Noel, M Catti, P D’Arco, R Dovesi Physics and Chemistry of Minerals 33, 383-393, 2006 | 81 | 2006 |
| , 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 |
| On the use of symmetry in the ab initio quantum mechanical simulation of nanotubes and related materials Y Noel, P D'arco, R Demichelis, CM Zicovich‐Wilson, R Dovesi Journal of computational chemistry 31 (4), 855-862, 2010 | 69 | 2010 |
| Ab initio quantum mechanical study of γ-AlOOH boehmite: structure and vibrational spectrum Y Noel, R Demichelis, F Pascale, P Ugliengo, R Orlando, R Dovesi Physics and Chemistry of Minerals 36, 47-59, 2009 | 67 | 2009 |
| Performance of various Hamiltonians in the study of the piezoelectric properties of crystalline compounds: The case of BeO and ZnO Y Noel, M Llunell, R Orlando, P D’Arco, R Dovesi Physical Review B 66 (21), 214107, 2002 | 61 | 2002 |
| Structure and stability of aluminium trihydroxides bayerite and gibbsite: A quantum mechanical ab initio study with the Crystal06 code R Demichelis, B Civalleri, Y Noel, A Meyer, R Dovesi Chemical Physics Letters 465 (4-6), 220-225, 2008 | 60 | 2008 |
| Physico-chemical features of aluminum hydroxides as modeled with the hybrid B3LYP functional and localized basis functions R Demichelis, Y Noel, P Ugliengo, CM Zicovich-Wilson, R Dovesi The Journal of Physical Chemistry C 115 (27), 13107-13134, 2011 | 57 | 2011 |
| Properties of carbon nanotubes: an ab initio study using large gaussian basis sets and various dft functionals R Demichelis, Y Noel, P D’Arco, M Rérat, CM Zicovich-Wilson, R Dovesi The Journal of Physical Chemistry C 115 (18), 8876-8885, 2011 | 55 | 2011 |
| Structure and energetics of imogolite: a quantum mechanical ab initio study with B3LYP hybrid functional R Demichelis, Y Noel, P d'Arco, L Maschio, R Orlando, R Dovesi Journal of Materials Chemistry 20 (46), 10417-10425, 2010 | 54 | 2010 |
| Thermophysical properties of the α–β–γ polymorphs of Mg2SiO4: a computational study G Ottonello, B Civalleri, J Ganguly, M Vetuschi Zuccolini, Y Noel Physics and Chemistry of Minerals 36, 87-106, 2009 | 53 | 2009 |
| 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 |
Marco De La PierreCurtin UniversityVerified email at curtin.edu.au
