| 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 | 1466 | 2014 |
| Promoting transparency and reproducibility in enhanced molecular simulations M Bonomi, G Bussi, C Camilloni, GA Tribello, P Banáš, A Barducci, ... Nature methods 16 (8), 670-673, 2019 | 417 | 2019 |
| Promoting transparency and reproducibility in enhanced molecular simulations Nature methods 16 (8), 670-673, 2019 | 225 | 2019 |
| 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 | 180 | 2014 |
| 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 |
| 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 | 148 | 2011 |
| The vibrational spectrum of CaCO3 aragonite: A combined experimental and quantum-mechanical investigation C Carteret, M De La Pierre, M Dossot, F Pascale, A Erba, R Dovesi The Journal of chemical physics 138 (1), 2013 | 117 | 2013 |
| Structure and dynamics of water at step edges on the calcite {1014} surface M De La Pierre, P Raiteri, JD Gale Crystal Growth & Design 16 (10), 5907-5914, 2016 | 75 | 2016 |
| eDNAFlow, an automated, reproducible and scalable workflow for analysis of environmental DNA sequences exploiting Nextflow and Singularity M Mousavi‐Derazmahalleh, A Stott, R Lines, G Peverley, G Nester, ... Molecular Ecology Resources 21 (5), 1697-1704, 2021 | 63 | 2021 |
| The (100),(111) and (110) surfaces of diamond: an ab initio B3LYP study M De La Pierre, M Bruno, C Manfredotti, F Nestola, M Prencipe, ... Molecular Physics 112 (7), 1030-1039, 2014 | 62 | 2014 |
| Ab Initio Calculations of the Main Crystal Surfaces of Forsterite (Mg2SiO4): A Preliminary Study to Understand the Nature of Geochemical Processes at the Olivine … M Bruno, FR Massaro, M Prencipe, R Demichelis, M De La Pierre, ... The Journal of Physical Chemistry C 118 (5), 2498-2506, 2014 | 60 | 2014 |
| 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 |
| Uncovering the atomistic mechanism for calcite step growth M De La Pierre, P Raiteri, AG Stack, JD Gale Angewandte Chemie International Edition 56 (29), 8464-8467, 2017 | 51 | 2017 |
| Structural and elastic anisotropy of crystals at high pressures and temperatures from quantum mechanical methods: The case of Mg2SiO4 forsterite A Erba, J Maul, M De La Pierre, R Dovesi The Journal of Chemical Physics 142 (20), 2015 | 46 | 2015 |
| Structural, electronic and energetic properties of giant icosahedral fullerenes up to C6000: insights from an ab initio hybrid DFT study Y Noël, M De La Pierre, CM Zicovich-Wilson, R Orlando, R Dovesi Physical Chemistry Chemical Physics 16 (26), 13390-13401, 2014 | 45 | 2014 |
| Ab Initio Periodic Simulation of the Spectroscopic and Optical Properties of Novel Porous Graphene Phases M De La Pierre, P Karamanis, J Baima, R Orlando, C Pouchan, R Dovesi The Journal of Physical Chemistry C 117 (5), 2222-2229, 2013 | 39 | 2013 |
| Serpentine polymorphism: a quantitative insight from first-principles calculations R Demichelis, M De La Pierre, M Mookherjee, CM Zicovich-Wilson, ... CrystEngComm 18 (23), 4412-4419, 2016 | 36 | 2016 |
| 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 |
| The IR vibrational properties of six members of the garnet family: A quantum mechanical ab initio study R Dovesi, M De La Pierre, AM Ferrari, F Pascale, L Maschio, ... American Mineralogist 96 (11-12), 1787-1798, 2011 | 34 | 2011 |
| Simulation of crystallization of biominerals R Demichelis, A Schuitemaker, NA Garcia, KB Koziara, M De La Pierre, ... Annual Review of Materials Research 48, 327-352, 2018 | 31 | 2018 |
